diff --git a/2022_05_Trieste/Fri.AM.SAWF/README.md b/2022_05_Trieste/Fri.AM.SAWF/README.md new file mode 100644 index 0000000..5647ea2 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/README.md @@ -0,0 +1,7 @@ +# Day 5 + +## Hands-on on SAWF (Symmetry-adapted Wannier functions) + +You can [open here the folder](.) with all the tutorial files. + + diff --git a/2022_05_Trieste/Fri.AM.SAWF/SAWF_tutorial_instructions.pdf b/2022_05_Trieste/Fri.AM.SAWF/SAWF_tutorial_instructions.pdf new file mode 100644 index 0000000..28372ef Binary files /dev/null and b/2022_05_Trieste/Fri.AM.SAWF/SAWF_tutorial_instructions.pdf differ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Sakuma_PRB_arXiv_version.pdf b/2022_05_Trieste/Fri.AM.SAWF/Sakuma_PRB_arXiv_version.pdf new file mode 100644 index 0000000..3c97828 Binary files /dev/null and b/2022_05_Trieste/Fri.AM.SAWF/Sakuma_PRB_arXiv_version.pdf differ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/Cu/Cu.nscf.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/Cu/Cu.nscf.in new file mode 100644 index 0000000..06acd79 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/Cu/Cu.nscf.in @@ -0,0 +1,545 @@ +&control + calculation = 'nscf' + prefix='Cu', + tstress = .true. + tprnfor = .true. + pseudo_dir = './pseudo/', + outdir='./work/' + disk_io='low' + wf_collect=.true. +/ +&system + ibrav = 2, + celldm(1) = 6.822, + nat = 1, + ntyp = 1, + ecutwfc = 35.0, + ecutrho = 150.0, + occupations = 'smearing' + smearing = 'm-p' + degauss = 0.01 + nbnd = 10 +/ +&electrons + mixing_beta = 0.7 + conv_thr = 1.0d-8 + diago_full_acc = .true. +/ +ATOMIC_SPECIES + Cu 62.930 Cu.pbe-dn-kjpaw_psl.0.2.UPF +ATOMIC_POSITIONS {alat} + Cu 0.00 0.00 0.00 +K_POINTS {crystal} + 512 +0.0000 0.0000 0.0000 0.001953125 +0.0000 0.1250 0.0000 0.001953125 +0.0000 0.2500 0.0000 0.001953125 +0.0000 0.3750 0.0000 0.001953125 +0.0000 0.5000 0.0000 0.001953125 +0.0000 0.6250 0.0000 0.001953125 +0.0000 0.7500 0.0000 0.001953125 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tprnfor = .true. + pseudo_dir = './pseudo/', + outdir='./work/' + disk_io='low' + wf_collect=.true. +/ +&system + ibrav = 2, + celldm(1) = 6.822, + nat = 1, + ntyp = 1, + ecutwfc = 35.0, + ecutrho = 150.0, + occupations = 'smearing' + smearing = 'm-p' + degauss = 0.01 +/ +&electrons + mixing_beta = 0.7 + conv_thr = 1.0d-8 + diago_full_acc = .true. +/ +ATOMIC_SPECIES + Cu 62.930 Cu.pbe-dn-kjpaw_psl.0.2.UPF +ATOMIC_POSITIONS {alat} + Cu 0.00 0.00 0.00 +K_POINTS {automatic} + 8 8 8 0 0 0 diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/Cu/Cu.win b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/Cu/Cu.win new file mode 100644 index 0000000..df09e42 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/Cu/Cu.win @@ -0,0 +1,560 @@ +num_bands = 10 +num_wann = 6 + +!=========== additional input for symmetry-adapted mode +!site_symmetry = .true. +!symmetrize_eps= 1d-9 +!=========== + +! window is set to [-10 eV:+10 eV] with respect to Fermi level +dis_win_min = 4.689 +dis_win_max = 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+ +1. Perform scf and nscf calculations. + + pw.x < Cu.scf.in > Cu.scf.out + pw.x < Cu.nscf.in > Cu.nscf.out + + + +2. Modify Cu.win to turn on symmetry-adapted mode. + + Uncomment the following two lines in Cu.win + + "!site_symmetry = .true." + "!symmetrize_eps= 1d-9 " + + + +3. Modify Cu.pw2wan.in to turn on symmetry-adapted mode. + + Set write_dmn to .true. + + + +4. Modify Cu.pw2wan.in to use customized symmetry operations compatible with site-symmetry group at (1/4,1/4,1/4). + (inversion symmetry needs to be removed) + + Set read_sym to .true. (then pw2wannier90.x will require Cu.sym) + + + +5. Prepare Cu.sym file. + + cp ../GaAs/SAWF_As_sp/GaAs.sym Cu.sym + (symmetry operations taken from the example of GaAs; note that GaAs does not have inversion symmetry) + + + +6. Run wannier90 to generate a list of the required overlaps (written into the Cu.nnkp). + + wannier90.x -pp Cu + + + +7. Run pw2wannier90 to generate Cu.amn, Cu.mmn, Cu.dmn, and Cu.eig files. + + pw2wannier90.x < Cu.pw2wan.in > Cu.pw2wan.out + + + +8. Run wannier90 to construct SAWFs. + + wannier90.x Cu + + + +9. Compare the results with those in Fig.3 and Table II in "R. Sakuma, Phys. Rev. B 87, 235109 (2013)". + + See also ref directory, in which one can find the input files (Cu.win and Cu.pw2wan.in) and an output file (Cu.wout) + + Band plot: + gnuplot + load "Cu_band.gnu" + replot "DFT_band.dat" w l lt -1, "Cu_band.dat" lt 1 + + +10. Plot the SAWFs using xcrysden. + + xcrysden --xsf Cu_0000*.xsf + diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/Cu/pseudo/Cu.pbe-dn-kjpaw_psl.0.2.UPF b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/Cu/pseudo/Cu.pbe-dn-kjpaw_psl.0.2.UPF new file mode 100644 index 0000000..b5414f4 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/Cu/pseudo/Cu.pbe-dn-kjpaw_psl.0.2.UPF @@ -0,0 +1,18910 @@ + + + Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 + Author: ADC + Generation date: 11Sep2012 + Pseudopotential type: PAW + Element: Cu + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 33. Ry + Suggested minimum cutoff for charge density: 133. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.9000 + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 4S 1 0 1.50 2.200 2.300 -0.380950 + 4P 2 1 0.00 2.200 2.300 -0.067542 + 3D 3 2 9.50 1.500 1.900 -0.522123 + Generation configuration: + 4S 1 0 1.50 2.200 2.300 -0.380944 + 4S 1 0 0.00 1.400 2.300 6.100000 + 4P 2 1 0.00 2.200 2.300 -0.067536 + 4P 2 1 0.00 1.400 2.300 6.300000 + 3D 3 2 9.50 1.500 1.900 -0.522110 + 3D 3 2 0.00 1.500 1.900 2.300000 + + Pseudization used: troullier-martins + + &input + title='Cu', + zed=29., + rel=1, + config='[Ar] 3d9.5 4s1.5 4p0.0', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.true., + pseudotype=3, + file_pseudopw='Cu.pbe-dn-kjpaw_psl.0.2.UPF', + author='ADC', + lloc=-1, + rcloc=1.9, + which_augfun='BESSEL', + rmatch_augfun=1.8, + nlcc=.true., + rcore=0.7, + tm=.true. + / +6 +4S 1 0 1.50 0.00 2.20 2.30 0.0 +4S 1 0 0.00 6.10 1.40 2.30 0.0 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-2.222034822495212E-001 -2.194432262620630E-001 + + + diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/Cu/ref/Cu.pw2wan.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/Cu/ref/Cu.pw2wan.in new file mode 100644 index 0000000..fa9d2b7 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/Cu/ref/Cu.pw2wan.in @@ -0,0 +1,8 @@ +&inputpp + outdir='./work/' + prefix='Cu', + seedname = 'Cu' + write_unk = .true. + write_dmn = .true. ! additional input for symmetry-adapted mode + read_sym = .true. +/ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/Cu/ref/Cu.win b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/Cu/ref/Cu.win new file mode 100644 index 0000000..f10f8d5 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/Cu/ref/Cu.win @@ -0,0 +1,560 @@ +num_bands = 10 +num_wann = 6 + +!=========== additional input for symmetry-adapted mode +site_symmetry = .true. +symmetrize_eps= 1d-9 +!=========== + +! window is set to [-10 eV:+10 eV] with respect to Fermi level 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0.5000 0.8750 +0.8750 0.6250 0.8750 +0.8750 0.7500 0.8750 +0.8750 0.8750 0.8750 +end kpoints diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/Cu/ref/Cu.wout b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/Cu/ref/Cu.wout new file mode 100644 index 0000000..3e71c57 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/Cu/ref/Cu.wout @@ -0,0 +1,1837 @@ + + +---------------------------------------------------+ + | | + | WANNIER90 | + | | + +---------------------------------------------------+ + | | + | Welcome to the Maximally-Localized | + | Generalized Wannier Functions code | + | http://www.wannier.org | + | | + | | + | Wannier90 Developer Group: | + | Giovanni Pizzi (EPFL) | + | Valerio Vitale (Cambridge) | + | David Vanderbilt (Rutgers University) | + | Nicola Marzari (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | Arash A. Mostofi (Imperial College London) | + | Jonathan R. Yates (University of Oxford) | + | | + | For the full list of Wannier90 3.x authors, | + | please check the code documentation and the | + | README on the GitHub page of the code | + | | + | | + | Please cite | + | | + | [ref] "Wannier90 as a community code: | + | new features and applications", | + | G. Pizzi et al., J. Phys. Cond. Matt. 32, | + | 165902 (2020). | + | http://doi.org/10.1088/1361-648X/ab51ff | + | | + | in any publications arising from the use of | + | this code. For the method please cite | + | | + | [ref] "Maximally Localized Generalised Wannier | + | Functions for Composite Energy Bands" | + | N. Marzari and D. Vanderbilt | + | Phys. Rev. B 56 12847 (1997) | + | | + | [ref] "Maximally Localized Wannier Functions | + | for Entangled Energy Bands" | + | I. Souza, N. Marzari and D. Vanderbilt | + | Phys. Rev. B 65 035109 (2001) | + | | + | | + | Copyright (c) 1996-2020 | + | The Wannier90 Developer Group and | + | individual contributors | + | | + | Release: 3.1.0 5th March 2020 | + | | + | This program is free software; you can | + | redistribute it and/or modify it under the terms | + | of the GNU General Public License as published by | + | the Free Software Foundation; either version 2 of | + | the License, or (at your option) any later version| + | | + | This program is distributed in the hope that it | + | will be useful, but WITHOUT ANY WARRANTY; without | + | even the implied warranty of MERCHANTABILITY or | + | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | + | General Public License for more details. | + | | + | You should have received a copy of the GNU General| + | Public License along with this program; if not, | + | write to the Free Software Foundation, Inc., | + | 675 Mass Ave, Cambridge, MA 02139, USA. | + | | + +---------------------------------------------------+ + | Execution started on 1May2022 at 09:28:18 | + +---------------------------------------------------+ + + ****************************************************************************** + * -> Using CODATA 2006 constant values * + * (http://physics.nist.gov/cuu/Constants/index.html) * + * -> Using Bohr value from CODATA * + ****************************************************************************** + + + Running in serial (with parallel executable) + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 -1.805023 0.000000 1.805023 + a_2 0.000000 1.805023 1.805023 + a_3 -1.805023 1.805023 0.000000 + + Unit Cell Volume: 11.76193 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 -1.740472 -1.740472 1.740472 + b_2 1.740472 1.740472 1.740472 + b_3 -1.740472 1.740472 -1.740472 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | Cu 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + *----------------------------------------------------------------------------* + ------------ + K-POINT GRID + ------------ + + Grid size = 8 x 8 x 8 Total points = 512 + + + *---------------------------------- MAIN ------------------------------------* + | Number of Wannier Functions : 6 | + | Number of Objective Wannier Functions : 6 | + | Number of input Bloch states : 10 | + | Output verbosity (1=low, 5=high) : 1 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + | Post-processing setup (write *.nnkp) : F | + | Using Gamma-only branch of algorithms : F | + | Using symmetry-adapted WF mode : T | + | Tolerance for symmetry condition on U : 0.100E-08 | + | Wavefunction (UNK) file-type : unformatted | + | Wavefunction spin channel : up | + *----------------------------------------------------------------------------* + *------------------------------- WANNIERISE ---------------------------------* + | Total number of iterations : 100 | + | Number of CG steps before reset : 5 | + | Trial step length for line search : 2.000 | + | Convergence tolerence : 0.100E-09 | + | Convergence window : -1 | + | Iterations between writing output : 1 | + | Iterations between backing up to disk : 100 | + | Write r^2_nm to file : F | + | Write xyz WF centres to file : F | + | Write on-site energies <0n|H|0n> to file : F | + | Use guiding centre to control phases : F | + | Use phases for initial projections : F | + *----------------------------------------------------------------------------* + *------------------------------- DISENTANGLE --------------------------------* + | Using band disentanglement : T | + | Total number of iterations : 200 | + | Mixing ratio : 0.500 | + | Convergence tolerence : 1.000E-10 | + | Convergence window : 3 | + *----------------------------------------------------------------------------* + *-------------------------------- PLOTTING ----------------------------------* + | Plotting Wannier functions : T | + | Size of supercell for plotting : 3x 3x 3 | + | Plotting mode (molecule or crystal) : crystal | + | Plotting format : xcrysden | + *----------------------------------------------------------------------------* + | Plotting interpolated bandstructure : T | + | Number of K-path sections : 6 | + | Divisions along first K-path section : 100 | + | Output format : gnuplot | + | Output mode : s-k | + *----------------------------------------------------------------------------* + | K-space path sections: | + | From: L 0.500 0.500 0.500 To: G 0.000 0.000 0.000 | + | From: G 0.000 0.000 0.000 To: X 0.500 0.000 0.500 | + | From: X 0.500 0.000 0.500 To: W 0.500 0.250 0.750 | + | From: W 0.500 0.250 0.750 To: L 0.500 0.500 0.500 | + | From: L 0.500 0.500 0.500 To: K 0.750 0.375 0.375 | + | From: K 0.750 0.375 0.375 To: G 0.000 0.000 0.000 | + *----------------------------------------------------------------------------* + | Plotting Hamiltonian in WF basis : T | + *----------------------------------------------------------------------------* + Time to read parameters 0.073 (sec) + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 0.376823 8 | + | 2 0.435118 6 | + | 3 0.615350 12 | + | 4 0.721562 24 | + | 5 0.753646 8 | + | 6 0.870236 6 | + | 7 0.948318 24 | + | 8 0.972953 24 | + | 9 1.065817 24 | + | 10 1.130470 32 | + | 11 1.230700 12 | + | 12 1.287096 48 | + | 13 1.305354 30 | + | 14 1.375964 24 | + | 15 1.426630 24 | + | 16 1.443123 24 | + | 17 1.507293 8 | + | 18 1.553682 48 | + | 19 1.568840 24 | + | 20 1.628062 48 | + | 21 1.671102 72 | + | 22 1.740472 6 | + | 23 1.780797 24 | + | 24 1.794037 48 | + | 25 1.846049 36 | + | 26 1.884116 56 | + | 27 1.896635 24 | + | 28 1.945907 24 | + | 29 1.982057 72 | + | 30 1.993961 48 | + | 31 2.040884 24 | + | 32 2.075380 48 | + | 33 2.131634 24 | + | 34 2.164685 72 | + | 35 2.175590 30 | + | 36 2.218675 72 | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | The following shells are used: 1 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 8 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 0.217559 0.217559 0.217559 2.640924 | + | 2 -0.217559 -0.217559 0.217559 2.640924 | + | 3 -0.217559 0.217559 -0.217559 2.640924 | + | 4 -0.217559 0.217559 0.217559 2.640924 | + | 5 0.217559 -0.217559 0.217559 2.640924 | + | 6 -0.217559 -0.217559 -0.217559 2.640924 | + | 7 0.217559 0.217559 -0.217559 2.640924 | + | 8 0.217559 -0.217559 -0.217559 2.640924 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 0.217559 0.217559 0.217559 | + | 2 -0.217559 -0.217559 0.217559 | + | 3 -0.217559 0.217559 -0.217559 | + | 4 -0.217559 0.217559 0.217559 | + +----------------------------------------------------------------------------+ + + Time to get kmesh 0.238 (sec) + *============================================================================* + | MEMORY ESTIMATE | + | Maximum RAM allocated during each phase of the calculation | + *============================================================================* + | Disentanglement 10.04 Mb | + | Wannierise: 7.27 Mb | + | plot_wannier: 7.27 Mb | + *----------------------------------------------------------------------------* + + Starting a new Wannier90 calculation ... + + + Reading overlaps from Cu.mmn : Created on 1May2022 at 9:28:11 + + Reading projections from Cu.amn : Created on 1May2022 at 9:27:47 + + Time to read overlaps 0.720 (sec) + + *------------------------------- DISENTANGLE --------------------------------* + +----------------------------------------------------------------------------+ + | Energy Windows | + | --------------- | + | Outer: 4.68900 to 24.68900 (eV) | + | No frozen states were specified | + +----------------------------------------------------------------------------+ + Number of target bands to extract: 6 + + Unitarised projection of Wannier functions + ------------------------------------------ + A_mn = --> S = A.A^+ --> U = S^-1/2.A + In dis_project... done + No inner window (linner = F) + + Extraction of optimally-connected subspace + ------------------------------------------ + +---------------------------------------------------------------------+<-- DIS + | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS + +---------------------------------------------------------------------+<-- DIS + 1 4.33998874 4.19838456 3.373E-02 0.00 <-- DIS + 2 4.26514557 4.17054647 2.268E-02 0.03 <-- DIS + 3 4.21555980 4.15401892 1.481E-02 0.06 <-- DIS + 4 4.18327411 4.14292034 9.740E-03 0.09 <-- DIS + 5 4.16203819 4.13508529 6.518E-03 0.11 <-- DIS + 6 4.14778889 4.12931364 4.474E-03 0.14 <-- DIS + 7 4.13796426 4.12489159 3.169E-03 0.17 <-- DIS + 8 4.13096564 4.12138219 2.325E-03 0.20 <-- DIS + 9 4.12579827 4.11851196 1.769E-03 0.23 <-- DIS + 10 4.12184187 4.11610597 1.394E-03 0.25 <-- DIS + 11 4.11870731 4.11404980 1.132E-03 0.28 <-- DIS + 12 4.11614803 4.11226658 9.439E-04 0.31 <-- DIS + 13 4.11400566 4.11070319 8.034E-04 0.34 <-- DIS + 14 4.11217653 4.10932167 6.947E-04 0.37 <-- DIS + 15 4.11059119 4.10809394 6.079E-04 0.39 <-- DIS + 16 4.10920179 4.10699851 5.365E-04 0.42 <-- DIS + 17 4.10797426 4.10601835 4.764E-04 0.45 <-- DIS + 18 4.10688348 4.10513959 4.248E-04 0.47 <-- DIS + 19 4.10591027 4.10435064 3.800E-04 0.50 <-- DIS + 20 4.10503947 4.10364162 3.406E-04 0.53 <-- DIS + 21 4.10425873 4.10300399 3.058E-04 0.55 <-- DIS + 22 4.10355776 4.10243028 2.748E-04 0.58 <-- DIS + 23 4.10292777 4.10191388 2.472E-04 0.61 <-- DIS + 24 4.10236118 4.10144894 2.224E-04 0.63 <-- DIS + 25 4.10185136 4.10103025 2.002E-04 0.66 <-- DIS + 26 4.10139243 4.10065315 1.803E-04 0.69 <-- DIS + 27 4.10097922 4.10031345 1.624E-04 0.71 <-- DIS + 28 4.10060709 4.10000742 1.463E-04 0.74 <-- DIS + 29 4.10027189 4.09973169 1.318E-04 0.77 <-- DIS + 30 4.09996993 4.09948324 1.187E-04 0.79 <-- DIS + 31 4.09969787 4.09925936 1.070E-04 0.82 <-- DIS + 32 4.09945274 4.09905759 9.640E-05 0.84 <-- DIS + 33 4.09923184 4.09887574 8.688E-05 0.87 <-- DIS + 34 4.09903277 4.09871184 7.830E-05 0.90 <-- DIS + 35 4.09885336 4.09856410 7.058E-05 0.92 <-- DIS + 36 4.09869165 4.09843092 6.362E-05 0.95 <-- DIS + 37 4.09854589 4.09831087 5.735E-05 0.98 <-- DIS + 38 4.09841450 4.09820263 5.170E-05 1.00 <-- DIS + 39 4.09829605 4.09810505 4.661E-05 1.03 <-- DIS + 40 4.09818927 4.09801706 4.202E-05 1.06 <-- DIS + 41 4.09809299 4.09793773 3.789E-05 1.08 <-- DIS + 42 4.09800619 4.09786620 3.416E-05 1.11 <-- DIS + 43 4.09792792 4.09780169 3.080E-05 1.13 <-- DIS + 44 4.09785735 4.09774352 2.778E-05 1.16 <-- DIS + 45 4.09779371 4.09769106 2.505E-05 1.19 <-- DIS + 46 4.09773632 4.09764375 2.259E-05 1.21 <-- DIS + 47 4.09768456 4.09760108 2.037E-05 1.24 <-- DIS + 48 4.09763789 4.09756260 1.837E-05 1.26 <-- DIS + 49 4.09759579 4.09752789 1.657E-05 1.29 <-- DIS + 50 4.09755783 4.09749658 1.495E-05 1.32 <-- DIS + 51 4.09752358 4.09746834 1.348E-05 1.34 <-- DIS + 52 4.09749269 4.09744287 1.216E-05 1.37 <-- DIS + 53 4.09746483 4.09741989 1.097E-05 1.40 <-- DIS + 54 4.09743970 4.09739916 9.895E-06 1.42 <-- DIS + 55 4.09741703 4.09738046 8.926E-06 1.45 <-- DIS + 56 4.09739658 4.09736359 8.052E-06 1.47 <-- DIS + 57 4.09737813 4.09734837 7.264E-06 1.50 <-- DIS + 58 4.09736149 4.09733464 6.553E-06 1.52 <-- DIS + 59 4.09734648 4.09732226 5.912E-06 1.55 <-- DIS + 60 4.09733293 4.09731108 5.334E-06 1.58 <-- DIS + 61 4.09732072 4.09730100 4.812E-06 1.60 <-- DIS + 62 4.09730969 4.09729190 4.341E-06 1.63 <-- DIS + 63 4.09729974 4.09728370 3.917E-06 1.66 <-- DIS + 64 4.09729077 4.09727629 3.534E-06 1.68 <-- DIS + 65 4.09728267 4.09726961 3.189E-06 1.71 <-- DIS + 66 4.09727537 4.09726358 2.877E-06 1.73 <-- DIS + 67 4.09726878 4.09725814 2.596E-06 1.76 <-- DIS + 68 4.09726283 4.09725323 2.342E-06 1.79 <-- DIS + 69 4.09725747 4.09724881 2.113E-06 1.81 <-- DIS + 70 4.09725262 4.09724481 1.907E-06 1.84 <-- DIS + 71 4.09724825 4.09724121 1.721E-06 1.86 <-- DIS + 72 4.09724431 4.09723795 1.553E-06 1.89 <-- DIS + 73 4.09724076 4.09723502 1.401E-06 1.92 <-- DIS + 74 4.09723755 4.09723237 1.264E-06 1.95 <-- DIS + 75 4.09723465 4.09722998 1.141E-06 1.98 <-- DIS + 76 4.09723204 4.09722782 1.029E-06 2.00 <-- DIS + 77 4.09722968 4.09722587 9.288E-07 2.03 <-- DIS + 78 4.09722755 4.09722412 8.381E-07 2.05 <-- DIS + 79 4.09722563 4.09722253 7.563E-07 2.08 <-- DIS + 80 4.09722390 4.09722110 6.825E-07 2.11 <-- DIS + 81 4.09722233 4.09721981 6.158E-07 2.13 <-- DIS + 82 4.09722092 4.09721865 5.557E-07 2.16 <-- DIS + 83 4.09721965 4.09721759 5.015E-07 2.18 <-- DIS + 84 4.09721850 4.09721665 4.525E-07 2.21 <-- DIS + 85 4.09721746 4.09721579 4.084E-07 2.24 <-- DIS + 86 4.09721653 4.09721502 3.685E-07 2.26 <-- DIS + 87 4.09721568 4.09721432 3.326E-07 2.29 <-- DIS + 88 4.09721492 4.09721369 3.001E-07 2.31 <-- DIS + 89 4.09721423 4.09721312 2.708E-07 2.34 <-- DIS + 90 4.09721361 4.09721261 2.444E-07 2.37 <-- DIS + 91 4.09721305 4.09721215 2.206E-07 2.39 <-- DIS + 92 4.09721255 4.09721173 1.990E-07 2.42 <-- DIS + 93 4.09721209 4.09721136 1.796E-07 2.44 <-- DIS + 94 4.09721168 4.09721102 1.621E-07 2.47 <-- DIS + 95 4.09721131 4.09721071 1.463E-07 2.50 <-- DIS + 96 4.09721097 4.09721043 1.320E-07 2.52 <-- DIS + 97 4.09721067 4.09721018 1.191E-07 2.55 <-- DIS + 98 4.09721040 4.09720996 1.075E-07 2.57 <-- DIS + 99 4.09721015 4.09720975 9.701E-08 2.60 <-- DIS + 100 4.09720993 4.09720957 8.754E-08 2.63 <-- DIS + 101 4.09720973 4.09720940 7.900E-08 2.66 <-- DIS + 102 4.09720955 4.09720925 7.129E-08 2.68 <-- DIS + 103 4.09720938 4.09720912 6.433E-08 2.71 <-- DIS + 104 4.09720924 4.09720900 5.806E-08 2.73 <-- DIS + 105 4.09720910 4.09720889 5.239E-08 2.76 <-- DIS + 106 4.09720898 4.09720879 4.728E-08 2.78 <-- DIS + 107 4.09720887 4.09720870 4.266E-08 2.81 <-- DIS + 108 4.09720878 4.09720862 3.850E-08 2.84 <-- DIS + 109 4.09720869 4.09720855 3.474E-08 2.86 <-- DIS + 110 4.09720861 4.09720848 3.135E-08 2.89 <-- DIS + 111 4.09720854 4.09720842 2.829E-08 2.91 <-- DIS + 112 4.09720847 4.09720837 2.553E-08 2.94 <-- DIS + 113 4.09720841 4.09720832 2.303E-08 2.96 <-- DIS + 114 4.09720836 4.09720828 2.078E-08 2.99 <-- DIS + 115 4.09720831 4.09720824 1.875E-08 3.02 <-- DIS + 116 4.09720827 4.09720820 1.692E-08 3.04 <-- DIS + 117 4.09720823 4.09720817 1.527E-08 3.07 <-- DIS + 118 4.09720820 4.09720814 1.378E-08 3.09 <-- DIS + 119 4.09720816 4.09720811 1.243E-08 3.12 <-- DIS + 120 4.09720814 4.09720809 1.121E-08 3.15 <-- DIS + 121 4.09720811 4.09720807 1.012E-08 3.17 <-- DIS + 122 4.09720809 4.09720805 9.128E-09 3.20 <-- DIS + 123 4.09720807 4.09720803 8.233E-09 3.22 <-- DIS + 124 4.09720805 4.09720802 7.427E-09 3.25 <-- DIS + 125 4.09720803 4.09720800 6.698E-09 3.27 <-- DIS + 126 4.09720801 4.09720799 6.041E-09 3.30 <-- DIS + 127 4.09720800 4.09720798 5.449E-09 3.32 <-- DIS + 128 4.09720799 4.09720797 4.914E-09 3.35 <-- DIS + 129 4.09720798 4.09720796 4.431E-09 3.38 <-- DIS + 130 4.09720797 4.09720795 3.994E-09 3.41 <-- DIS + 131 4.09720796 4.09720794 3.601E-09 3.43 <-- DIS + 132 4.09720795 4.09720793 3.247E-09 3.46 <-- DIS + 133 4.09720794 4.09720793 2.927E-09 3.48 <-- DIS + 134 4.09720793 4.09720792 2.639E-09 3.51 <-- DIS + 135 4.09720793 4.09720792 2.378E-09 3.53 <-- DIS + 136 4.09720792 4.09720791 2.143E-09 3.56 <-- DIS + 137 4.09720792 4.09720791 1.931E-09 3.58 <-- DIS + 138 4.09720791 4.09720791 1.739E-09 3.61 <-- DIS + 139 4.09720791 4.09720790 1.566E-09 3.63 <-- DIS + 140 4.09720790 4.09720790 1.410E-09 3.66 <-- DIS + 141 4.09720790 4.09720790 1.269E-09 3.68 <-- DIS + 142 4.09720790 4.09720789 1.142E-09 3.71 <-- DIS + 143 4.09720790 4.09720789 1.027E-09 3.74 <-- DIS + 144 4.09720789 4.09720789 9.238E-10 3.76 <-- DIS + 145 4.09720789 4.09720789 8.302E-10 3.80 <-- DIS + 146 4.09720789 4.09720789 7.459E-10 3.83 <-- DIS + 147 4.09720789 4.09720788 6.697E-10 3.85 <-- DIS + 148 4.09720789 4.09720788 6.007E-10 3.88 <-- DIS + 149 4.09720788 4.09720788 5.387E-10 3.90 <-- DIS + 150 4.09720788 4.09720788 4.827E-10 3.93 <-- DIS + 151 4.09720788 4.09720788 4.322E-10 3.95 <-- DIS + 152 4.09720788 4.09720788 3.866E-10 3.98 <-- DIS + 153 4.09720788 4.09720788 3.455E-10 4.01 <-- DIS + 154 4.09720788 4.09720788 3.084E-10 4.03 <-- DIS + 155 4.09720788 4.09720788 2.749E-10 4.06 <-- DIS + 156 4.09720788 4.09720788 2.446E-10 4.08 <-- DIS + 157 4.09720788 4.09720788 2.173E-10 4.11 <-- DIS + 158 4.09720788 4.09720788 1.926E-10 4.14 <-- DIS + 159 4.09720788 4.09720788 1.704E-10 4.16 <-- DIS + 160 4.09720788 4.09720787 1.503E-10 4.19 <-- DIS + 161 4.09720787 4.09720787 1.322E-10 4.21 <-- DIS + 162 4.09720787 4.09720787 1.158E-10 4.24 <-- DIS + 163 4.09720787 4.09720787 1.011E-10 4.27 <-- DIS + 164 4.09720787 4.09720787 8.773E-11 4.29 <-- DIS + 165 4.09720787 4.09720787 7.569E-11 4.32 <-- DIS + 166 4.09720787 4.09720787 6.483E-11 4.34 <-- DIS + + <<< Delta < 1.000E-10 over 3 iterations >>> + <<< Disentanglement convergence criteria satisfied >>> + + Final Omega_I 4.09720787 (Ang^2) + + +----------------------------------------------------------------------------+ + + Time to disentangle bands 4.414 (sec) + + Writing checkpoint file Cu.chk... done + + + *------------------------------- WANNIERISE ---------------------------------* + +--------------------------------------------------------------------+<-- CONV + | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV + +--------------------------------------------------------------------+<-- CONV + + ------------------------------------------------------------------------------ + Initial State + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 2.20783641 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47487411 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.48183203 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.48183203 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47487413 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.48183200 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.60308070 + + 0 0.460E+01 0.0000000000 4.6030806954 4.80 <-- CONV + O_D= 0.0808485 O_OD= 0.4250243 O_TOT= 4.6030807 <-- SPRD + ------------------------------------------------------------------------------ + Cycle: 1 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 2.16183308 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47344263 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.48348790 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.48348790 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47344265 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.48348787 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.55918203 + + 1 -0.439E-01 0.2952509384 4.5591820315 4.85 <-- CONV + O_D= 0.0749359 O_OD= 0.3870382 O_TOT= 4.5591820 <-- SPRD + Delta: O_D= -0.5912543E-02 O_OD= -0.3798612E-01 O_TOT= -0.4389866E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 2 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 2.11401752 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47359046 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.48726574 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.48726574 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47359047 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.48726572 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.52299566 + + 2 -0.362E-01 0.3344636945 4.5229956540 4.89 <-- CONV + O_D= 0.0702186 O_OD= 0.3555691 O_TOT= 4.5229957 <-- SPRD + Delta: O_D= -0.4717314E-02 O_OD= -0.3146906E-01 O_TOT= -0.3618638E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 3 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 2.08711086 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47402493 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.49033917 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.49033917 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47402493 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.49033914 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.50617821 + + 3 -0.168E-01 0.2510834267 4.5061782052 4.92 <-- CONV + O_D= 0.0661308 O_OD= 0.3428396 O_TOT= 4.5061782 <-- SPRD + Delta: O_D= -0.4087868E-02 O_OD= -0.1272958E-01 O_TOT= -0.1681745E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 4 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 2.06300471 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47450425 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.49411326 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.49411327 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47450425 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.49411324 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.49435298 + + 4 -0.118E-01 0.2121792596 4.4943529826 4.95 <-- CONV + O_D= 0.0630366 O_OD= 0.3341085 O_TOT= 4.4943530 <-- SPRD + Delta: O_D= -0.3094201E-02 O_OD= -0.8731022E-02 O_TOT= -0.1182522E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 5 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 2.03634095 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47482807 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.49932378 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.49932378 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47482808 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.49932376 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.48396843 + + 5 -0.104E-01 0.1847265362 4.4839684260 4.98 <-- CONV + O_D= 0.0600675 O_OD= 0.3266930 O_TOT= 4.4839684 <-- SPRD + Delta: O_D= -0.2969051E-02 O_OD= -0.7415506E-02 O_TOT= -0.1038456E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 6 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 2.01702254 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47431671 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.50383816 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.50383816 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47431672 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.50383813 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.47717041 + + 6 -0.680E-02 0.1482020973 4.4771704067 5.02 <-- CONV + O_D= 0.0577722 O_OD= 0.3221903 O_TOT= 4.4771704 <-- SPRD + Delta: O_D= -0.2295325E-02 O_OD= -0.4502694E-02 O_TOT= -0.6798019E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 7 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 2.01639802 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47383359 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.50336070 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.50336070 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47383360 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.50336067 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.47414729 + + 7 -0.302E-02 0.1318944359 4.4741472856 5.05 <-- CONV + O_D= 0.0570849 O_OD= 0.3198545 O_TOT= 4.4741473 <-- SPRD + Delta: O_D= -0.6873099E-03 O_OD= -0.2335811E-02 O_TOT= -0.3023121E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 8 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 2.01516191 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47321768 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.50337908 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.50337908 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47321769 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.50337905 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.47173449 + + 8 -0.241E-02 0.0924155558 4.4717344842 5.08 <-- CONV + O_D= 0.0564104 O_OD= 0.3181162 O_TOT= 4.4717345 <-- SPRD + Delta: O_D= -0.6744731E-03 O_OD= -0.1738328E-02 O_TOT= -0.2412801E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 9 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 2.01210236 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47275600 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.50407781 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.50407782 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47275601 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.50407779 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46984778 + + 9 -0.189E-02 0.0800025025 4.4698477746 5.11 <-- CONV + O_D= 0.0558917 O_OD= 0.3167482 O_TOT= 4.4698478 <-- SPRD + Delta: O_D= -0.5187492E-03 O_OD= -0.1367960E-02 O_TOT= -0.1886710E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 10 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 2.00818081 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47249728 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.50516730 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.50516730 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47249729 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.50516727 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46867725 + + 10 -0.117E-02 0.0645204049 4.4686772433 5.14 <-- CONV + O_D= 0.0552461 O_OD= 0.3162232 O_TOT= 4.4686772 <-- SPRD + Delta: O_D= -0.6455100E-03 O_OD= -0.5250213E-03 O_TOT= -0.1170531E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 11 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 2.00422731 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47229422 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.50633058 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.50633058 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47229423 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.50633055 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46780746 + + 11 -0.870E-03 0.0535977363 4.4678074563 5.18 <-- CONV + O_D= 0.0546179 O_OD= 0.3159817 O_TOT= 4.4678075 <-- SPRD + Delta: O_D= -0.6282494E-03 O_OD= -0.2415376E-03 O_TOT= -0.8697870E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 12 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 2.00113071 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47220831 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.50726548 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.50726548 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47220832 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.50726545 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46734375 + + 12 -0.464E-03 0.0443167337 4.4673437452 5.21 <-- CONV + O_D= 0.0543120 O_OD= 0.3158238 O_TOT= 4.4673437 <-- SPRD + Delta: O_D= -0.3058764E-03 O_OD= -0.1578347E-03 O_TOT= -0.4637112E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 13 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 2.00001237 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47225052 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.50754965 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.50754965 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47225053 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.50754962 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46716235 + + 13 -0.181E-03 0.0311983775 4.4671623411 5.24 <-- CONV + O_D= 0.0542244 O_OD= 0.3157300 O_TOT= 4.4671623 <-- SPRD + Delta: O_D= -0.8759176E-04 O_OD= -0.9381226E-04 O_TOT= -0.1814040E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 14 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.99628046 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47241897 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.50857812 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.50857812 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47241898 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.50857809 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46685275 + + 14 -0.310E-03 0.0271033888 4.4668527382 5.27 <-- CONV + O_D= 0.0539561 O_OD= 0.3156887 O_TOT= 4.4668527 <-- SPRD + Delta: O_D= -0.2683106E-03 O_OD= -0.4129235E-04 O_TOT= -0.3096030E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 15 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.99379546 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47251572 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.50928453 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.50928453 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47251574 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.50928450 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46668049 + + 15 -0.172E-03 0.0277087606 4.4666804841 5.30 <-- CONV + O_D= 0.0537459 O_OD= 0.3157267 O_TOT= 4.4666805 <-- SPRD + Delta: O_D= -0.2101922E-03 O_OD= 0.3793815E-04 O_TOT= -0.1722541E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 16 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.99128157 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47258430 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51002987 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51002987 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47258431 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51002984 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46653975 + + 16 -0.141E-03 0.0226769759 4.4665397443 5.34 <-- CONV + O_D= 0.0534878 O_OD= 0.3158441 O_TOT= 4.4665397 <-- SPRD + Delta: O_D= -0.2581516E-03 O_OD= 0.1174118E-03 O_TOT= -0.1407398E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 17 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98947262 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47261621 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51058526 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51058526 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47261622 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51058523 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46646080 + + 17 -0.790E-04 0.0193556197 4.4664607939 5.37 <-- CONV + O_D= 0.0532921 O_OD= 0.3159608 O_TOT= 4.4664608 <-- SPRD + Delta: O_D= -0.1956827E-03 O_OD= 0.1167323E-03 O_TOT= -0.7895040E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 18 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98781767 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47262085 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51111487 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51111487 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47262086 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51111484 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46640397 + + 18 -0.568E-04 0.0140179008 4.4664039647 5.40 <-- CONV + O_D= 0.0530919 O_OD= 0.3161041 O_TOT= 4.4664040 <-- SPRD + Delta: O_D= -0.2001497E-03 O_OD= 0.1433206E-03 O_TOT= -0.5682916E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 19 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98780111 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47259664 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51112687 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51112687 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47259665 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51112684 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46637497 + + 19 -0.290E-04 0.0126061808 4.4663749635 5.43 <-- CONV + O_D= 0.0530617 O_OD= 0.3161054 O_TOT= 4.4663750 <-- SPRD + Delta: O_D= -0.3024026E-04 O_OD= 0.1239023E-05 O_TOT= -0.2900123E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 20 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98768630 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47254912 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51118715 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51118715 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47254913 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51118712 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46634598 + + 20 -0.290E-04 0.0101771287 4.4663459704 5.46 <-- CONV + O_D= 0.0529971 O_OD= 0.3161410 O_TOT= 4.4663460 <-- SPRD + Delta: O_D= -0.6459990E-04 O_OD= 0.3560683E-04 O_TOT= -0.2899307E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 21 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98734470 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47250143 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51132457 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51132457 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47250144 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51132454 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46632125 + + 21 -0.247E-04 0.0096092646 4.4663212424 5.50 <-- CONV + O_D= 0.0529203 O_OD= 0.3161931 O_TOT= 4.4663212 <-- SPRD + Delta: O_D= -0.7685180E-04 O_OD= 0.5212384E-04 O_TOT= -0.2472797E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 22 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98691921 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47246984 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51148251 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51148251 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47246985 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51148248 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46630640 + + 22 -0.149E-04 0.0074894334 4.4663063876 5.53 <-- CONV + O_D= 0.0528487 O_OD= 0.3162498 O_TOT= 4.4663064 <-- SPRD + Delta: O_D= -0.7154564E-04 O_OD= 0.5669083E-04 O_TOT= -0.1485481E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 23 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98653522 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47244890 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51162121 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51162121 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47244892 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51162118 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46629662 + + 23 -0.978E-05 0.0065818713 4.4662966095 5.56 <-- CONV + O_D= 0.0527864 O_OD= 0.3163023 O_TOT= 4.4662966 <-- SPRD + Delta: O_D= -0.6230915E-04 O_OD= 0.5253101E-04 O_TOT= -0.9778137E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 24 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98624135 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47244346 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51172121 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51172121 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47244347 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51172118 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46629190 + + 24 -0.473E-05 0.0045661176 4.4662918818 5.59 <-- CONV + O_D= 0.0527504 O_OD= 0.3163336 O_TOT= 4.4662919 <-- SPRD + Delta: O_D= -0.3598421E-04 O_OD= 0.3125658E-04 O_TOT= -0.4727637E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 25 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98612845 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47244935 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51175401 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51175401 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47244936 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51175398 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46628916 + + 25 -0.273E-05 0.0038890633 4.4662891488 5.62 <-- CONV + O_D= 0.0527439 O_OD= 0.3163373 O_TOT= 4.4662891 <-- SPRD + Delta: O_D= -0.6464502E-05 O_OD= 0.3731420E-05 O_TOT= -0.2733082E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 26 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98573408 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47246942 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51187068 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51187068 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47246944 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51187065 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46628494 + + 26 -0.422E-05 0.0032798155 4.4662849277 5.65 <-- CONV + O_D= 0.0527173 O_OD= 0.3163598 O_TOT= 4.4662849 <-- SPRD + Delta: O_D= -0.2666174E-04 O_OD= 0.2244064E-04 O_TOT= -0.4221104E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 27 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98536960 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248551 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51198041 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51198042 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248553 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51198039 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46628186 + + 27 -0.308E-05 0.0037365480 4.4662818432 5.69 <-- CONV + O_D= 0.0526878 O_OD= 0.3163862 O_TOT= 4.4662818 <-- SPRD + Delta: O_D= -0.2947643E-04 O_OD= 0.2639201E-04 O_TOT= -0.3084423E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 28 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98503342 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47249549 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51208507 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51208507 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47249551 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51208504 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627961 + + 28 -0.224E-05 0.0027076621 4.4662795985 5.72 <-- CONV + O_D= 0.0526578 O_OD= 0.3164140 O_TOT= 4.4662796 <-- SPRD + Delta: O_D= -0.3004835E-04 O_OD= 0.2780360E-04 O_TOT= -0.2244748E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 29 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98481604 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47249892 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51215485 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51215485 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47249893 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51215482 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627839 + + 29 -0.122E-05 0.0023872891 4.4662783773 5.75 <-- CONV + O_D= 0.0526374 O_OD= 0.3164331 O_TOT= 4.4662784 <-- SPRD + Delta: O_D= -0.2037080E-04 O_OD= 0.1914963E-04 O_TOT= -0.1221162E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 30 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98468367 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47249787 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51219945 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51219945 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47249788 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51219942 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627775 + + 30 -0.642E-06 0.0016574501 4.4662777351 5.78 <-- CONV + O_D= 0.0526208 O_OD= 0.3164491 O_TOT= 4.4662777 <-- SPRD + Delta: O_D= -0.1659833E-04 O_OD= 0.1595607E-04 O_TOT= -0.6422539E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 31 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98467541 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47249578 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51220345 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51220345 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47249579 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51220342 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627729 + + 31 -0.461E-06 0.0016744947 4.4662772738 5.81 <-- CONV + O_D= 0.0526167 O_OD= 0.3164527 O_TOT= 4.4662773 <-- SPRD + Delta: O_D= -0.4050489E-05 O_OD= 0.3589214E-05 O_TOT= -0.4612754E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 32 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98464927 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47249041 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51221557 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51221557 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47249042 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51221554 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627679 + + 32 -0.502E-06 0.0012744749 4.4662767720 5.84 <-- CONV + O_D= 0.0526068 O_OD= 0.3164621 O_TOT= 4.4662768 <-- SPRD + Delta: O_D= -0.9930176E-05 O_OD= 0.9428401E-05 O_TOT= -0.5017747E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 33 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98460496 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248425 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51223430 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51223431 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248426 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51223428 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627635 + + 33 -0.437E-06 0.0012925839 4.4662763348 5.88 <-- CONV + O_D= 0.0525957 O_OD= 0.3164727 O_TOT= 4.4662763 <-- SPRD + Delta: O_D= -0.1109317E-04 O_OD= 0.1065595E-04 O_TOT= -0.4372185E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 34 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98455512 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47247987 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51225375 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51225375 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47247989 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51225372 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627610 + + 34 -0.253E-06 0.0009659193 4.4662760817 5.91 <-- CONV + O_D= 0.0525864 O_OD= 0.3164818 O_TOT= 4.4662761 <-- SPRD + Delta: O_D= -0.9303907E-05 O_OD= 0.9050764E-05 O_TOT= -0.2531432E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 35 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98450331 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47247711 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51227280 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51227280 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47247713 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51227277 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627593 + + 35 -0.168E-06 0.0008753310 4.4662759133 5.94 <-- CONV + O_D= 0.0525779 O_OD= 0.3164901 O_TOT= 4.4662759 <-- SPRD + Delta: O_D= -0.8476245E-05 O_OD= 0.8307885E-05 O_TOT= -0.1683598E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 36 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98446447 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47247699 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51228581 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51228581 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47247701 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51228578 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627587 + + 36 -0.627E-07 0.0005358560 4.4662758506 5.97 <-- CONV + O_D= 0.0525736 O_OD= 0.3164944 O_TOT= 4.4662759 <-- SPRD + Delta: O_D= -0.4386556E-05 O_OD= 0.4323889E-05 O_TOT= -0.6266694E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 37 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98445048 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47247776 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51228995 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51228995 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47247778 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51228992 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627582 + + 37 -0.486E-07 0.0005277891 4.4662758020 6.00 <-- CONV + O_D= 0.0525728 O_OD= 0.3164951 O_TOT= 4.4662758 <-- SPRD + Delta: O_D= -0.7581918E-06 O_OD= 0.7095868E-06 O_TOT= -0.4860499E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 38 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98439941 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248034 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51230522 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51230522 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248035 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51230519 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627575 + + 38 -0.751E-07 0.0004365280 4.4662757270 6.04 <-- CONV + O_D= 0.0525695 O_OD= 0.3164984 O_TOT= 4.4662757 <-- SPRD + Delta: O_D= -0.3291876E-05 O_OD= 0.3216809E-05 O_TOT= -0.7506683E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 39 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98434979 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248243 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51232035 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51232035 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248245 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51232032 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627569 + + 39 -0.559E-07 0.0004930270 4.4662756710 6.07 <-- CONV + O_D= 0.0525656 O_OD= 0.3165022 O_TOT= 4.4662757 <-- SPRD + Delta: O_D= -0.3877667E-05 O_OD= 0.3821721E-05 O_TOT= -0.5594570E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 40 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98430375 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248374 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51233481 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51233481 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248375 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51233478 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627565 + + 40 -0.411E-07 0.0003701987 4.4662756299 6.10 <-- CONV + O_D= 0.0525616 O_OD= 0.3165062 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.4037641E-05 O_OD= 0.3996544E-05 O_TOT= -0.4109650E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 41 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98427529 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248416 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51234401 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51234401 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248418 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51234398 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627563 + + 41 -0.218E-07 0.0003152019 4.4662756081 6.13 <-- CONV + O_D= 0.0525589 O_OD= 0.3165088 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.2636805E-05 O_OD= 0.2615003E-05 O_TOT= -0.2180258E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 42 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98425872 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248402 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51234962 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51234962 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248404 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51234959 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627562 + + 42 -0.113E-07 0.0002193130 4.4662755968 6.17 <-- CONV + O_D= 0.0525569 O_OD= 0.3165109 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.2088427E-05 O_OD= 0.2077135E-05 O_TOT= -0.1129216E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 43 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98425758 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248377 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51235017 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51235017 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248378 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51235014 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627561 + + 43 -0.827E-08 0.0002256044 4.4662755885 6.20 <-- CONV + O_D= 0.0525563 O_OD= 0.3165114 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.5304603E-06 O_OD= 0.5221855E-06 O_TOT= -0.8274746E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 44 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98425397 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248311 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51235181 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51235181 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248312 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51235178 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 44 -0.918E-08 0.0001701744 4.4662755794 6.23 <-- CONV + O_D= 0.0525550 O_OD= 0.3165127 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1314806E-05 O_OD= 0.1305626E-05 O_TOT= -0.9180404E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 45 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98424799 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248233 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51235432 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51235432 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248235 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51235429 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 45 -0.808E-08 0.0001688130 4.4662755713 6.26 <-- CONV + O_D= 0.0525535 O_OD= 0.3165142 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1499786E-05 O_OD= 0.1491704E-05 O_TOT= -0.8081650E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 46 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98424146 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248179 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51235686 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51235686 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248180 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51235683 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 46 -0.471E-08 0.0001291749 4.4662755666 6.30 <-- CONV + O_D= 0.0525523 O_OD= 0.3165154 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1262351E-05 O_OD= 0.1257645E-05 O_TOT= -0.4705557E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 47 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98423462 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248145 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51235936 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51235936 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248146 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51235933 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 47 -0.306E-08 0.0001117824 4.4662755635 6.33 <-- CONV + O_D= 0.0525511 O_OD= 0.3165166 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1127841E-05 O_OD= 0.1124786E-05 O_TOT= -0.3055701E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 48 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98422962 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248143 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51236104 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51236104 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248145 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51236101 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 48 -0.116E-08 0.0000693551 4.4662755624 6.36 <-- CONV + O_D= 0.0525506 O_OD= 0.3165171 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.5682844E-06 O_OD= 0.5671291E-06 O_TOT= -0.1155232E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 49 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98422769 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248152 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51236162 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51236162 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248154 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51236159 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 49 -0.823E-09 0.0000649594 4.4662755615 6.39 <-- CONV + O_D= 0.0525504 O_OD= 0.3165172 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1159332E-06 O_OD= 0.1151101E-06 O_TOT= -0.8230492E-09 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 50 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98422204 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248177 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51236334 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51236334 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248178 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51236331 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 50 -0.133E-08 0.0000534943 4.4662755602 6.42 <-- CONV + O_D= 0.0525501 O_OD= 0.3165176 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.3873653E-06 O_OD= 0.3860367E-06 O_TOT= -0.1328675E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 51 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98421622 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248197 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51236515 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51236515 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248199 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51236512 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 51 -0.102E-08 0.0000491866 4.4662755592 6.46 <-- CONV + O_D= 0.0525496 O_OD= 0.3165181 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.4739551E-06 O_OD= 0.4729318E-06 O_TOT= -0.1023312E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 52 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98421048 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248213 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51236696 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51236696 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248214 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51236693 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 52 -0.811E-09 0.0000415176 4.4662755584 6.49 <-- CONV + O_D= 0.0525491 O_OD= 0.3165186 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.4992254E-06 O_OD= 0.4984142E-06 O_TOT= -0.8111973E-09 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 53 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98420738 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248218 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51236796 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51236796 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248219 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51236793 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 53 -0.391E-09 0.0000307448 4.4662755580 6.52 <-- CONV + O_D= 0.0525488 O_OD= 0.3165189 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.2879379E-06 O_OD= 0.2875468E-06 O_TOT= -0.3910792E-09 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 54 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98420573 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248218 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51236851 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51236851 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248219 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51236848 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 54 -0.194E-09 0.0000216263 4.4662755578 6.55 <-- CONV + O_D= 0.0525486 O_OD= 0.3165191 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1891860E-06 O_OD= 0.1889919E-06 O_TOT= -0.1940901E-09 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 55 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98420550 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248217 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51236859 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51236859 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248218 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51236856 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 55 -0.551E-10 0.0000184949 4.4662755577 6.59 <-- CONV + O_D= 0.0525486 O_OD= 0.3165191 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.4398516E-07 O_OD= 0.4393005E-07 O_TOT= -0.5511058E-10 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 56 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98420499 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248215 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51236877 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51236877 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248216 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51236874 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 56 -0.972E-10 0.0000162114 4.4662755576 6.62 <-- CONV + O_D= 0.0525485 O_OD= 0.3165192 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.9600632E-07 O_OD= 0.9590911E-07 O_TOT= -0.9720402E-10 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 57 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98420407 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248211 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51236910 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51236911 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248213 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51236907 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 57 -0.140E-09 0.0000152318 4.4662755575 6.65 <-- CONV + O_D= 0.0525483 O_OD= 0.3165194 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1576842E-06 O_OD= 0.1575443E-06 O_TOT= -0.1399938E-09 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 58 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98420273 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248207 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51236958 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51236958 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248208 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51236955 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 58 -0.168E-09 0.0000147886 4.4662755573 6.68 <-- CONV + O_D= 0.0525481 O_OD= 0.3165196 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.2097084E-06 O_OD= 0.2095401E-06 O_TOT= -0.1683178E-09 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 59 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98420179 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51236991 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51236991 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51236988 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 59 -0.929E-10 0.0000119249 4.4662755572 6.71 <-- CONV + O_D= 0.0525480 O_OD= 0.3165197 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1372916E-06 O_OD= 0.1371987E-06 O_TOT= -0.9291146E-10 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 60 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98420093 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248202 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237021 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237021 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248204 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237018 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 60 -0.692E-10 0.0000103217 4.4662755572 6.75 <-- CONV + O_D= 0.0525478 O_OD= 0.3165198 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1189334E-06 O_OD= 0.1188642E-06 O_TOT= -0.6915801E-10 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 61 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98420086 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248202 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237023 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237023 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248204 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237020 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 61 -0.447E-11 0.0000095784 4.4662755572 6.78 <-- CONV + O_D= 0.0525478 O_OD= 0.3165199 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.7541793E-08 O_OD= 0.7537320E-08 O_TOT= -0.4472867E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 62 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98420066 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248203 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237030 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237030 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248204 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237027 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 62 -0.141E-10 0.0000092661 4.4662755572 6.81 <-- CONV + O_D= 0.0525478 O_OD= 0.3165199 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.2406547E-07 O_OD= 0.2405135E-07 O_TOT= -0.1411937E-10 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 63 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98420032 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248203 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237041 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237041 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248204 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237038 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 63 -0.207E-10 0.0000086115 4.4662755571 6.84 <-- CONV + O_D= 0.0525478 O_OD= 0.3165199 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.3898559E-07 O_OD= 0.3896488E-07 O_TOT= -0.2070522E-10 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 64 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419979 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248203 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237059 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237059 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248204 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237056 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 64 -0.292E-10 0.0000083265 4.4662755571 6.88 <-- CONV + O_D= 0.0525477 O_OD= 0.3165200 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.5916352E-07 O_OD= 0.5913431E-07 O_TOT= -0.2921219E-10 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 65 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419900 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248203 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237085 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237085 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248204 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237082 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 65 -0.410E-10 0.0000083889 4.4662755571 6.91 <-- CONV + O_D= 0.0525476 O_OD= 0.3165201 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.8629857E-07 O_OD= 0.8625759E-07 O_TOT= -0.4097611E-10 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 66 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419809 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248203 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237115 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237115 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248205 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237112 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 66 -0.446E-10 0.0000080911 4.4662755570 6.94 <-- CONV + O_D= 0.0525475 O_OD= 0.3165202 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.9887265E-07 O_OD= 0.9882809E-07 O_TOT= -0.4455725E-10 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 67 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419806 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248203 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237116 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237116 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248205 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237113 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 67 -0.101E-11 0.0000070647 4.4662755570 6.97 <-- CONV + O_D= 0.0525475 O_OD= 0.3165202 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.2634947E-08 O_OD= 0.2633939E-08 O_TOT= -0.1007194E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 68 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419797 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248203 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237119 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237119 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248205 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237116 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 68 -0.454E-11 0.0000069315 4.4662755570 7.00 <-- CONV + O_D= 0.0525475 O_OD= 0.3165202 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.9475480E-08 O_OD= 0.9470942E-08 O_TOT= -0.4538592E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 69 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419782 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237124 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237124 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248205 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237121 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627559 + + 69 -0.747E-11 0.0000065476 4.4662755570 7.04 <-- CONV + O_D= 0.0525475 O_OD= 0.3165202 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1677831E-07 O_OD= 0.1677085E-07 O_TOT= -0.7466028E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 70 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419761 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237131 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237131 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248205 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237128 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 70 -0.939E-11 0.0000061797 4.4662755570 7.07 <-- CONV + O_D= 0.0525475 O_OD= 0.3165202 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.2359693E-07 O_OD= 0.2358754E-07 O_TOT= -0.9390710E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 71 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419732 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237140 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237140 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248205 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237137 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 71 -0.119E-10 0.0000060318 4.4662755570 7.10 <-- CONV + O_D= 0.0525474 O_OD= 0.3165202 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.3295180E-07 O_OD= 0.3293988E-07 O_TOT= -0.1192024E-10 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 72 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419694 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237153 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237153 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248205 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237150 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 72 -0.151E-10 0.0000060010 4.4662755570 7.13 <-- CONV + O_D= 0.0525474 O_OD= 0.3165203 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.4489157E-07 O_OD= 0.4487646E-07 O_TOT= -0.1511413E-10 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 73 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419692 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237154 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237154 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248205 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237151 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 73 -0.244E-12 0.0000058899 4.4662755570 7.16 <-- CONV + O_D= 0.0525474 O_OD= 0.3165203 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1755076E-08 O_OD= 0.1754833E-08 O_TOT= -0.2442491E-12 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 74 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419687 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237155 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237155 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248205 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237152 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 74 -0.205E-11 0.0000058081 4.4662755570 7.20 <-- CONV + O_D= 0.0525474 O_OD= 0.3165203 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.6492925E-08 O_OD= 0.6490873E-08 O_TOT= -0.2051692E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 75 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419678 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237158 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237159 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248205 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237155 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 75 -0.379E-11 0.0000055466 4.4662755570 7.23 <-- CONV + O_D= 0.0525474 O_OD= 0.3165203 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1178537E-07 O_OD= 0.1178158E-07 O_TOT= -0.3785416E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 76 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419665 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237163 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237163 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248205 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237160 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 76 -0.481E-11 0.0000052337 4.4662755570 7.27 <-- CONV + O_D= 0.0525474 O_OD= 0.3165203 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1594244E-07 O_OD= 0.1593763E-07 O_TOT= -0.4812151E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 77 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419648 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237169 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237169 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248205 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237166 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 77 -0.602E-11 0.0000050704 4.4662755570 7.30 <-- CONV + O_D= 0.0525473 O_OD= 0.3165203 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.2109379E-07 O_OD= 0.2108778E-07 O_TOT= -0.6019185E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 78 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419622 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237177 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237177 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248205 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237174 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 78 -0.848E-11 0.0000050873 4.4662755569 7.33 <-- CONV + O_D= 0.0525473 O_OD= 0.3165204 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.3034493E-07 O_OD= 0.3033644E-07 O_TOT= -0.8481216E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 79 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419621 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237177 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237177 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237174 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 79 0.266E-13 0.0000051886 4.4662755569 7.36 <-- CONV + O_D= 0.0525473 O_OD= 0.3165204 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1025010E-08 O_OD= 0.1025036E-08 O_TOT= 0.2664535E-13 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 80 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419617 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237179 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237179 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237176 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 80 -0.112E-11 0.0000051247 4.4662755569 7.39 <-- CONV + O_D= 0.0525473 O_OD= 0.3165204 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.3857379E-08 O_OD= 0.3856255E-08 O_TOT= -0.1124434E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 81 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419611 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237181 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237181 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237178 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 81 -0.221E-11 0.0000049135 4.4662755569 7.42 <-- CONV + O_D= 0.0525473 O_OD= 0.3165204 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.7084806E-08 O_OD= 0.7082594E-08 O_TOT= -0.2212452E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 82 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419601 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237184 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237184 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237181 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 82 -0.287E-11 0.0000046443 4.4662755569 7.46 <-- CONV + O_D= 0.0525473 O_OD= 0.3165204 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.9884144E-08 O_OD= 0.9881275E-08 O_TOT= -0.2868816E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 83 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419589 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237188 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237188 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237185 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 83 -0.363E-11 0.0000044766 4.4662755569 7.49 <-- CONV + O_D= 0.0525473 O_OD= 0.3165204 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1355745E-07 O_OD= 0.1355382E-07 O_TOT= -0.3633538E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 84 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419572 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237194 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237194 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237191 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 84 -0.491E-11 0.0000044710 4.4662755569 7.52 <-- CONV + O_D= 0.0525473 O_OD= 0.3165204 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1931196E-07 O_OD= 0.1930704E-07 O_TOT= -0.4912515E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 85 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419571 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237194 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237194 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237191 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 85 0.184E-12 0.0000045987 4.4662755569 7.55 <-- CONV + O_D= 0.0525473 O_OD= 0.3165204 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.8839491E-09 O_OD= 0.8841322E-09 O_TOT= 0.1838529E-12 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 86 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419568 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237195 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237195 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237192 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 86 -0.532E-12 0.0000045605 4.4662755569 7.58 <-- CONV + O_D= 0.0525472 O_OD= 0.3165204 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.3359631E-08 O_OD= 0.3359099E-08 O_TOT= -0.5320189E-12 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 87 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419563 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248204 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237197 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237197 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237194 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627560 + + 87 -0.140E-11 0.0000044287 4.4662755569 7.61 <-- CONV + O_D= 0.0525472 O_OD= 0.3165204 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.6507437E-08 O_OD= 0.6506035E-08 O_TOT= -0.1402434E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 88 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419556 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248205 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237199 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237199 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237196 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627561 + + 88 -0.201E-11 0.0000042353 4.4662755569 7.65 <-- CONV + O_D= 0.0525472 O_OD= 0.3165205 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.9285576E-08 O_OD= 0.9283567E-08 O_TOT= -0.2009060E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 89 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419546 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248205 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237202 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237202 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237199 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627561 + + 89 -0.265E-11 0.0000040832 4.4662755569 7.68 <-- CONV + O_D= 0.0525472 O_OD= 0.3165205 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1240557E-07 O_OD= 0.1240292E-07 O_TOT= -0.2650324E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 90 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419532 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248205 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237207 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237207 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237204 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627561 + + 90 -0.347E-11 0.0000040357 4.4662755569 7.71 <-- CONV + O_D= 0.0525472 O_OD= 0.3165205 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1645981E-07 O_OD= 0.1645635E-07 O_TOT= -0.3468337E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 91 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419532 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248205 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237207 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237207 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237204 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627561 + + 91 0.288E-12 0.0000040934 4.4662755569 7.74 <-- CONV + O_D= 0.0525472 O_OD= 0.3165205 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.5469397E-09 O_OD= 0.5472272E-09 O_TOT= 0.2877698E-12 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 92 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419530 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248205 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237208 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237208 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237205 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627561 + + 92 -0.194E-12 0.0000040734 4.4662755569 7.77 <-- CONV + O_D= 0.0525472 O_OD= 0.3165205 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.2137608E-08 O_OD= 0.2137414E-08 O_TOT= -0.1936229E-12 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 93 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419526 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248205 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237209 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237209 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237206 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627561 + + 93 -0.818E-12 0.0000040016 4.4662755569 7.80 <-- CONV + O_D= 0.0525472 O_OD= 0.3165205 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.4342775E-08 O_OD= 0.4341957E-08 O_TOT= -0.8180123E-12 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 94 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419519 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248205 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237211 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237211 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237208 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627561 + + 94 -0.144E-11 0.0000038856 4.4662755569 7.84 <-- CONV + O_D= 0.0525472 O_OD= 0.3165205 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.6835895E-08 O_OD= 0.6834457E-08 O_TOT= -0.1437961E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 95 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419511 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248205 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237214 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237214 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237211 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627561 + + 95 -0.201E-11 0.0000037717 4.4662755569 7.87 <-- CONV + O_D= 0.0525472 O_OD= 0.3165205 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.9528335E-08 O_OD= 0.9526321E-08 O_TOT= -0.2014389E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 96 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419499 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248205 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237218 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237218 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237215 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627561 + + 96 -0.271E-11 0.0000037084 4.4662755569 7.90 <-- CONV + O_D= 0.0525472 O_OD= 0.3165205 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1294605E-07 O_OD= 0.1294335E-07 O_TOT= -0.2705391E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 97 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419499 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248205 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237218 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237218 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237215 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627561 + + 97 0.345E-12 0.0000037044 4.4662755569 7.93 <-- CONV + O_D= 0.0525472 O_OD= 0.3165205 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.4726415E-09 O_OD= 0.4729861E-09 O_TOT= 0.3446132E-12 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 98 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419497 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248205 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237218 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237219 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237216 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627561 + + 98 0.622E-14 0.0000036934 4.4662755569 7.96 <-- CONV + O_D= 0.0525472 O_OD= 0.3165205 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.1878807E-08 O_OD= 0.1878813E-08 O_TOT= 0.6217249E-14 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 99 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419494 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248205 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237220 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237220 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237217 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627561 + + 99 -0.472E-12 0.0000036527 4.4662755569 8.00 <-- CONV + O_D= 0.0525472 O_OD= 0.3165205 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.3955495E-08 O_OD= 0.3955024E-08 O_TOT= -0.4716227E-12 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 100 + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419489 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248205 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237221 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237221 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237218 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627561 + + 100 -0.103E-11 0.0000035820 4.4662755569 8.03 <-- CONV + O_D= 0.0525472 O_OD= 0.3165205 O_TOT= 4.4662756 <-- SPRD + Delta: O_D= -0.6516800E-08 O_OD= 0.6515765E-08 O_TOT= -0.1034728E-11 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file Cu.chk... done + + Final State + WF centre and spread 1 ( -0.902512, 0.902512, 0.902512 ) 1.98419489 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.47248205 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.51237221 + WF centre and spread 4 ( 0.000000, -0.000000, -0.000000 ) 0.51237221 + WF centre and spread 5 ( -0.000000, 0.000000, -0.000000 ) 0.47248206 + WF centre and spread 6 ( -0.000000, 0.000000, -0.000000 ) 0.51237218 + Sum of centres and spreads ( -0.902512, 0.902512, 0.902512 ) 4.46627561 + + Spreads (Ang^2) Omega I = 4.097207874 + ================ Omega D = 0.052547155 + Omega OD = 0.316520529 + Final Spread (Ang^2) Omega Total = 4.466275557 + ------------------------------------------------------------------------------ + Time for wannierise 3.253 (sec) + + Writing checkpoint file Cu.chk... done + + *---------------------------------------------------------------------------* + | PLOTTING | + *---------------------------------------------------------------------------* + + + Calculating interpolated band-structure + + Time to calculate interpolated band structure 0.756 (sec) + + Wannier Function Num: 1 Maximum Im/Re Ratio = 0.000001 + Wannier Function Num: 2 Maximum Im/Re Ratio = 0.000000 + Wannier Function Num: 3 Maximum Im/Re Ratio = 0.000001 + Wannier Function Num: 4 Maximum Im/Re Ratio = 0.000001 + Wannier Function Num: 5 Maximum Im/Re Ratio = 0.000001 + Wannier Function Num: 6 Maximum Im/Re Ratio = 0.000001 + + Time for plotting 33.562 (sec) + Total Execution Time 42.274 (sec) + + *===========================================================================* + | TIMING INFORMATION | + *===========================================================================* + | Tag Ncalls Time (s)| + |---------------------------------------------------------------------------| + |kmesh: get : 1 0.238| + |overlap: allocate : 1 0.000| + |overlap: read : 1 0.564| + |dis: main : 1 4.414| + |wann: main : 1 3.253| + |plot: main : 1 33.562| + *---------------------------------------------------------------------------* + + All done: wannier90 exiting diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/DFT_band.dat b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/DFT_band.dat new file mode 100644 index 0000000..af9d496 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/DFT_band.dat @@ -0,0 +1,1586 @@ + 0.00000000 -7.26000000 + 0.04814022 -7.25900000 + 0.09628045 -7.25800000 + 0.14442067 -7.25600000 + 0.19256089 -7.25300000 + 0.24070112 -7.25000000 + 0.28884134 -7.24500000 + 0.33698156 -7.24100000 + 0.38512179 -7.23500000 + 0.43326201 -7.23000000 + 0.48140223 -7.22400000 + 0.52954245 -7.21700000 + 0.57768268 -7.21100000 + 0.62582290 -7.20500000 + 0.67396312 -7.20000000 + 0.72210335 -7.19500000 + 0.77024357 -7.19000000 + 0.81838379 -7.18600000 + 0.86652402 -7.18400000 + 0.91466424 -7.18200000 + 0.96280446 -7.18100000 + 1.01839201 -7.18200000 + 1.07397955 -7.18500000 + 1.12956709 -7.18900000 + 1.18515463 -7.19500000 + 1.24074217 -7.20200000 + 1.29632971 -7.21000000 + 1.35191726 -7.21800000 + 1.40750480 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13.28600000 + 4.74591726 13.29700000 + 4.80487674 13.25300000 + 4.86383624 13.10900000 + 4.92279573 12.85300000 + 4.98175522 12.51500000 + 5.04071472 12.15200000 + 5.09967421 11.82100000 + 5.15863370 11.56500000 + 5.21759318 11.40700000 + 5.27655268 11.35400000 + diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/GaAs.nscf.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/GaAs.nscf.in new file mode 100644 index 0000000..213c77d --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/GaAs.nscf.in @@ -0,0 +1,96 @@ +&control + calculation = 'nscf' + prefix='GaAs', + tstress = .true. + tprnfor = .true. + pseudo_dir = './pseudo/', + outdir='./work/' + disk_io='low' + wf_collect=.true. +/ +&system + ibrav = 2, + celldm(1) = 10.68, + nat = 2, + ntyp = 2, + ecutwfc = 35.0, + ecutrho = 150.0, + use_all_frac = .true. + nbnd = 13 +/ +&electrons + mixing_beta = 0.7 + conv_thr = 1.0d-8 +/ +ATOMIC_SPECIES + Ga 69.723 Ga.pbe-dn-kjpaw_psl.0.2.UPF + As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF +ATOMIC_POSITIONS {crystal} + Ga 0.00 0.00 0.00 + As 0.25 0.25 0.25 +K_POINTS {crystal} + 64 +0.00000 0.00000 0.00000 0.015625 +0.25000 0.00000 0.00000 0.015625 +0.50000 0.00000 0.00000 0.015625 +0.75000 0.00000 0.00000 0.015625 +0.00000 0.25000 0.00000 0.015625 +0.25000 0.25000 0.00000 0.015625 +0.50000 0.25000 0.00000 0.015625 +0.75000 0.25000 0.00000 0.015625 +0.00000 0.50000 0.00000 0.015625 +0.25000 0.50000 0.00000 0.015625 +0.50000 0.50000 0.00000 0.015625 +0.75000 0.50000 0.00000 0.015625 +0.00000 0.75000 0.00000 0.015625 +0.25000 0.75000 0.00000 0.015625 +0.50000 0.75000 0.00000 0.015625 +0.75000 0.75000 0.00000 0.015625 +0.00000 0.00000 0.25000 0.015625 +0.25000 0.00000 0.25000 0.015625 +0.50000 0.00000 0.25000 0.015625 +0.75000 0.00000 0.25000 0.015625 +0.00000 0.25000 0.25000 0.015625 +0.25000 0.25000 0.25000 0.015625 +0.50000 0.25000 0.25000 0.015625 +0.75000 0.25000 0.25000 0.015625 +0.00000 0.50000 0.25000 0.015625 +0.25000 0.50000 0.25000 0.015625 +0.50000 0.50000 0.25000 0.015625 +0.75000 0.50000 0.25000 0.015625 +0.00000 0.75000 0.25000 0.015625 +0.25000 0.75000 0.25000 0.015625 +0.50000 0.75000 0.25000 0.015625 +0.75000 0.75000 0.25000 0.015625 +0.00000 0.00000 0.50000 0.015625 +0.25000 0.00000 0.50000 0.015625 +0.50000 0.00000 0.50000 0.015625 +0.75000 0.00000 0.50000 0.015625 +0.00000 0.25000 0.50000 0.015625 +0.25000 0.25000 0.50000 0.015625 +0.50000 0.25000 0.50000 0.015625 +0.75000 0.25000 0.50000 0.015625 +0.00000 0.50000 0.50000 0.015625 +0.25000 0.50000 0.50000 0.015625 +0.50000 0.50000 0.50000 0.015625 +0.75000 0.50000 0.50000 0.015625 +0.00000 0.75000 0.50000 0.015625 +0.25000 0.75000 0.50000 0.015625 +0.50000 0.75000 0.50000 0.015625 +0.75000 0.75000 0.50000 0.015625 +0.00000 0.00000 0.75000 0.015625 +0.25000 0.00000 0.75000 0.015625 +0.50000 0.00000 0.75000 0.015625 +0.75000 0.00000 0.75000 0.015625 +0.00000 0.25000 0.75000 0.015625 +0.25000 0.25000 0.75000 0.015625 +0.50000 0.25000 0.75000 0.015625 +0.75000 0.25000 0.75000 0.015625 +0.00000 0.50000 0.75000 0.015625 +0.25000 0.50000 0.75000 0.015625 +0.50000 0.50000 0.75000 0.015625 +0.75000 0.50000 0.75000 0.015625 +0.00000 0.75000 0.75000 0.015625 +0.25000 0.75000 0.75000 0.015625 +0.50000 0.75000 0.75000 0.015625 +0.75000 0.75000 0.75000 0.015625 diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/GaAs.scf.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/GaAs.scf.in new file mode 100644 index 0000000..a141459 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/GaAs.scf.in @@ -0,0 +1,31 @@ +&control + calculation = 'scf' + prefix='GaAs', + tstress = .true. + tprnfor = .true. + pseudo_dir = './pseudo/', + outdir='./work/' + disk_io='low' + wf_collect=.true. +/ +&system + ibrav = 2, + celldm(1) = 10.68, + nat = 2, + ntyp = 2, + ecutwfc = 35.0, + ecutrho = 150.0, + use_all_frac = .true. +/ +&electrons + mixing_beta = 0.7 + conv_thr = 1.0d-8 +/ +ATOMIC_SPECIES + Ga 69.723 Ga.pbe-dn-kjpaw_psl.0.2.UPF + As 74.922 As.pbe-n-kjpaw_psl.0.2.UPF +ATOMIC_POSITIONS {crystal} + Ga 0.00 0.00 0.00 + As 0.25 0.25 0.25 +K_POINTS {automatic} + 8 8 8 0 0 0 diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/MLWF_As_sp_Saddle/GaAs.pw2wan.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/MLWF_As_sp_Saddle/GaAs.pw2wan.in new file mode 100644 index 0000000..2507800 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/MLWF_As_sp_Saddle/GaAs.pw2wan.in @@ -0,0 +1,7 @@ +&inputpp + outdir='../work/' + prefix='GaAs', + seedname = 'GaAs' + write_unk = .true. + write_dmn = .true. ! additional input for symmetry-adapted mode +/ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/MLWF_As_sp_Saddle/GaAs.win b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/MLWF_As_sp_Saddle/GaAs.win new file mode 100644 index 0000000..da2c187 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/MLWF_As_sp_Saddle/GaAs.win @@ -0,0 +1,113 @@ +num_bands = 4 +num_wann = 4 +num_iter = 500 +num_print_cycles = 50 + +exclude_bands= 1-5, 10-13 + +!=========== additional input for symmetry-adapted mode +site_symmetry = .true. +symmetrize_eps= 1d-9 +!=========== + +begin projections +f=0.25,0.25,0.25 : s +f=0.25,0.25,0.25 : p +end projections + +write_hr = .true. +bands_plot = .true. + +wannier_plot = .true. +wannier_plot_supercell = 2 + +begin kpoint_path +L 0.50000 0.50000 0.50000 G 0.00000 0.00000 0.00000 +G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.50000 +X 0.50000 0.00000 0.50000 W 0.50000 0.25000 0.75000 +W 0.50000 0.25000 0.75000 L 0.50000 0.50000 0.50000 +L 0.50000 0.50000 0.50000 K 0.75000 0.37500 0.37500 +K 0.75000 0.37500 0.37500 G 0.00000 0.00000 0.00000 +end kpoint_path + +begin unit_cell_cart +bohr +-5.34 0.00 5.34 + 0.00 5.34 5.34 +-5.34 5.34 0.00 +end unit_cell_cart + +begin atoms_frac +Ga 0.00 0.00 0.00 +As 0.25 0.25 0.25 +end atoms_frac + + +mp_grid = 4 4 4 + +begin kpoints +0.00000 0.00000 0.00000 +0.25000 0.00000 0.00000 +0.50000 0.00000 0.00000 +0.75000 0.00000 0.00000 +0.00000 0.25000 0.00000 +0.25000 0.25000 0.00000 +0.50000 0.25000 0.00000 +0.75000 0.25000 0.00000 +0.00000 0.50000 0.00000 +0.25000 0.50000 0.00000 +0.50000 0.50000 0.00000 +0.75000 0.50000 0.00000 +0.00000 0.75000 0.00000 +0.25000 0.75000 0.00000 +0.50000 0.75000 0.00000 +0.75000 0.75000 0.00000 +0.00000 0.00000 0.25000 +0.25000 0.00000 0.25000 +0.50000 0.00000 0.25000 +0.75000 0.00000 0.25000 +0.00000 0.25000 0.25000 +0.25000 0.25000 0.25000 +0.50000 0.25000 0.25000 +0.75000 0.25000 0.25000 +0.00000 0.50000 0.25000 +0.25000 0.50000 0.25000 +0.50000 0.50000 0.25000 +0.75000 0.50000 0.25000 +0.00000 0.75000 0.25000 +0.25000 0.75000 0.25000 +0.50000 0.75000 0.25000 +0.75000 0.75000 0.25000 +0.00000 0.00000 0.50000 +0.25000 0.00000 0.50000 +0.50000 0.00000 0.50000 +0.75000 0.00000 0.50000 +0.00000 0.25000 0.50000 +0.25000 0.25000 0.50000 +0.50000 0.25000 0.50000 +0.75000 0.25000 0.50000 +0.00000 0.50000 0.50000 +0.25000 0.50000 0.50000 +0.50000 0.50000 0.50000 +0.75000 0.50000 0.50000 +0.00000 0.75000 0.50000 +0.25000 0.75000 0.50000 +0.50000 0.75000 0.50000 +0.75000 0.75000 0.50000 +0.00000 0.00000 0.75000 +0.25000 0.00000 0.75000 +0.50000 0.00000 0.75000 +0.75000 0.00000 0.75000 +0.00000 0.25000 0.75000 +0.25000 0.25000 0.75000 +0.50000 0.25000 0.75000 +0.75000 0.25000 0.75000 +0.00000 0.50000 0.75000 +0.25000 0.50000 0.75000 +0.50000 0.50000 0.75000 +0.75000 0.50000 0.75000 +0.00000 0.75000 0.75000 +0.25000 0.75000 0.75000 +0.50000 0.75000 0.75000 +0.75000 0.75000 0.75000 +end kpoints diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/MLWF_As_sp_Saddle/README b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/MLWF_As_sp_Saddle/README new file mode 100644 index 0000000..2790cb1 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/MLWF_As_sp_Saddle/README @@ -0,0 +1,51 @@ +# maximally-localized Wannier functions starting from As-atomic-centered projections (+ small perturbation) + + + +1. Modify GaAs.win to turn off symmetry-adapted mode. + + Comment out the following two lines in GaAs.win + + "site_symmetry = .true." + "symmetrize_eps= 1d-9 " + + + +2. Modify GaAs.pw2wan.in to turn off symmetry-adapted mode. + + Set write_dmn to .false. + + + +3. Put small perturbation to the center(s) of the initial projection(s). + + + +4. Run wannier90 to generate a list of the required overlaps (written into the GaAs.nnkp). + + wannier90.x -pp GaAs + + + +5. Run pw2wannier90 to generate GaAs.amn, GaAs.mmn, and GaAs.eig files. + + pw2wannier90.x < GaAs.pw2wan.in > GaAs.pw2wan.out + + + +6. Run wannier90 to construct MLWFs. + + wannier90.x GaAs + + + +7. Compare the results with those in "../SAWF_As_sp" + + See also ref directory, in which one can find the input files (GaAs.win and GaAs.pw2wan.in) and an output file (GaAs.wout) + + + +8. Plot the MLWFs using xcrysden. + + xcrysden --xsf GaAs_0000*.xsf + diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/MLWF_As_sp_Saddle/ref/GaAs.pw2wan.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/MLWF_As_sp_Saddle/ref/GaAs.pw2wan.in new file mode 100644 index 0000000..1f16a0d --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/MLWF_As_sp_Saddle/ref/GaAs.pw2wan.in @@ -0,0 +1,7 @@ +&inputpp + outdir='../work/' + prefix='GaAs', + seedname = 'GaAs' + write_unk = .true. + write_dmn = .false. ! additional input for symmetry-adapted mode +/ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/MLWF_As_sp_Saddle/ref/GaAs.win b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/MLWF_As_sp_Saddle/ref/GaAs.win new file mode 100644 index 0000000..51bf4dc --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/MLWF_As_sp_Saddle/ref/GaAs.win @@ -0,0 +1,113 @@ +num_bands = 4 +num_wann = 4 +num_iter = 500 +num_print_cycles = 50 + +exclude_bands= 1-5, 10-13 + +!=========== additional input for symmetry-adapted mode +!site_symmetry = .true. +!symmetrize_eps= 1d-9 +!=========== + +begin projections +f=0.251,0.25,0.25 : s +f=0.25,0.25,0.25 : p +end projections + +write_hr = .true. +bands_plot = .true. + +wannier_plot = .true. +wannier_plot_supercell = 2 + +begin kpoint_path +L 0.50000 0.50000 0.50000 G 0.00000 0.00000 0.00000 +G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.50000 +X 0.50000 0.00000 0.50000 W 0.50000 0.25000 0.75000 +W 0.50000 0.25000 0.75000 L 0.50000 0.50000 0.50000 +L 0.50000 0.50000 0.50000 K 0.75000 0.37500 0.37500 +K 0.75000 0.37500 0.37500 G 0.00000 0.00000 0.00000 +end kpoint_path + +begin unit_cell_cart +bohr +-5.34 0.00 5.34 + 0.00 5.34 5.34 +-5.34 5.34 0.00 +end unit_cell_cart + +begin atoms_frac +Ga 0.00 0.00 0.00 +As 0.25 0.25 0.25 +end atoms_frac + + +mp_grid = 4 4 4 + +begin kpoints +0.00000 0.00000 0.00000 +0.25000 0.00000 0.00000 +0.50000 0.00000 0.00000 +0.75000 0.00000 0.00000 +0.00000 0.25000 0.00000 +0.25000 0.25000 0.00000 +0.50000 0.25000 0.00000 +0.75000 0.25000 0.00000 +0.00000 0.50000 0.00000 +0.25000 0.50000 0.00000 +0.50000 0.50000 0.00000 +0.75000 0.50000 0.00000 +0.00000 0.75000 0.00000 +0.25000 0.75000 0.00000 +0.50000 0.75000 0.00000 +0.75000 0.75000 0.00000 +0.00000 0.00000 0.25000 +0.25000 0.00000 0.25000 +0.50000 0.00000 0.25000 +0.75000 0.00000 0.25000 +0.00000 0.25000 0.25000 +0.25000 0.25000 0.25000 +0.50000 0.25000 0.25000 +0.75000 0.25000 0.25000 +0.00000 0.50000 0.25000 +0.25000 0.50000 0.25000 +0.50000 0.50000 0.25000 +0.75000 0.50000 0.25000 +0.00000 0.75000 0.25000 +0.25000 0.75000 0.25000 +0.50000 0.75000 0.25000 +0.75000 0.75000 0.25000 +0.00000 0.00000 0.50000 +0.25000 0.00000 0.50000 +0.50000 0.00000 0.50000 +0.75000 0.00000 0.50000 +0.00000 0.25000 0.50000 +0.25000 0.25000 0.50000 +0.50000 0.25000 0.50000 +0.75000 0.25000 0.50000 +0.00000 0.50000 0.50000 +0.25000 0.50000 0.50000 +0.50000 0.50000 0.50000 +0.75000 0.50000 0.50000 +0.00000 0.75000 0.50000 +0.25000 0.75000 0.50000 +0.50000 0.75000 0.50000 +0.75000 0.75000 0.50000 +0.00000 0.00000 0.75000 +0.25000 0.00000 0.75000 +0.50000 0.00000 0.75000 +0.75000 0.00000 0.75000 +0.00000 0.25000 0.75000 +0.25000 0.25000 0.75000 +0.50000 0.25000 0.75000 +0.75000 0.25000 0.75000 +0.00000 0.50000 0.75000 +0.25000 0.50000 0.75000 +0.50000 0.50000 0.75000 +0.75000 0.50000 0.75000 +0.00000 0.75000 0.75000 +0.25000 0.75000 0.75000 +0.50000 0.75000 0.75000 +0.75000 0.75000 0.75000 +end kpoints diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/MLWF_As_sp_Saddle/ref/GaAs.wout b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/MLWF_As_sp_Saddle/ref/GaAs.wout new file mode 100644 index 0000000..a9af15a --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/MLWF_As_sp_Saddle/ref/GaAs.wout @@ -0,0 +1,458 @@ + + +---------------------------------------------------+ + | | + | WANNIER90 | + | | + +---------------------------------------------------+ + | | + | Welcome to the Maximally-Localized | + | Generalized Wannier Functions code | + | http://www.wannier.org | + | | + | | + | Wannier90 Developer Group: | + | Giovanni Pizzi (EPFL) | + | Valerio Vitale (Cambridge) | + | David Vanderbilt (Rutgers University) | + | Nicola Marzari (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | Arash A. Mostofi (Imperial College London) | + | Jonathan R. Yates (University of Oxford) | + | | + | For the full list of Wannier90 3.x authors, | + | please check the code documentation and the | + | README on the GitHub page of the code | + | | + | | + | Please cite | + | | + | [ref] "Wannier90 as a community code: | + | new features and applications", | + | G. Pizzi et al., J. Phys. Cond. Matt. 32, | + | 165902 (2020). | + | http://doi.org/10.1088/1361-648X/ab51ff | + | | + | in any publications arising from the use of | + | this code. For the method please cite | + | | + | [ref] "Maximally Localized Generalised Wannier | + | Functions for Composite Energy Bands" | + | N. Marzari and D. Vanderbilt | + | Phys. Rev. B 56 12847 (1997) | + | | + | [ref] "Maximally Localized Wannier Functions | + | for Entangled Energy Bands" | + | I. Souza, N. Marzari and D. Vanderbilt | + | Phys. Rev. B 65 035109 (2001) | + | | + | | + | Copyright (c) 1996-2020 | + | The Wannier90 Developer Group and | + | individual contributors | + | | + | Release: 3.1.0 5th March 2020 | + | | + | This program is free software; you can | + | redistribute it and/or modify it under the terms | + | of the GNU General Public License as published by | + | the Free Software Foundation; either version 2 of | + | the License, or (at your option) any later version| + | | + | This program is distributed in the hope that it | + | will be useful, but WITHOUT ANY WARRANTY; without | + | even the implied warranty of MERCHANTABILITY or | + | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | + | General Public License for more details. | + | | + | You should have received a copy of the GNU General| + | Public License along with this program; if not, | + | write to the Free Software Foundation, Inc., | + | 675 Mass Ave, Cambridge, MA 02139, USA. | + | | + +---------------------------------------------------+ + | Execution started on 1May2022 at 09:12:06 | + +---------------------------------------------------+ + + ****************************************************************************** + * -> Using CODATA 2006 constant values * + * (http://physics.nist.gov/cuu/Constants/index.html) * + * -> Using Bohr value from CODATA * + ****************************************************************************** + + + Running in serial (with parallel executable) + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 -2.825806 0.000000 2.825806 + a_2 0.000000 2.825806 2.825806 + a_3 -2.825806 2.825806 0.000000 + + Unit Cell Volume: 45.12915 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 -1.111751 -1.111751 1.111751 + b_2 1.111751 1.111751 1.111751 + b_3 -1.111751 1.111751 -1.111751 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | Ga 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + | As 1 0.25000 0.25000 0.25000 | -1.41290 1.41290 1.41290 | + *----------------------------------------------------------------------------* + ------------ + K-POINT GRID + ------------ + + Grid size = 4 x 4 x 4 Total points = 64 + + + *---------------------------------- MAIN ------------------------------------* + | Number of Wannier Functions : 4 | + | Number of Objective Wannier Functions : 4 | + | Number of input Bloch states : 4 | + | Output verbosity (1=low, 5=high) : 1 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + | Post-processing setup (write *.nnkp) : F | + | Using Gamma-only branch of algorithms : F | + | Wavefunction (UNK) file-type : unformatted | + | Wavefunction spin channel : up | + *----------------------------------------------------------------------------* + *------------------------------- WANNIERISE ---------------------------------* + | Total number of iterations : 500 | + | Number of CG steps before reset : 5 | + | Trial step length for line search : 2.000 | + | Convergence tolerence : 0.100E-09 | + | Convergence window : -1 | + | Iterations between writing output : 50 | + | Iterations between backing up to disk : 100 | + | Write r^2_nm to file : F | + | Write xyz WF centres to file : F | + | Write on-site energies <0n|H|0n> to file : F | + | Use guiding centre to control phases : F | + | Use phases for initial projections : F | + *----------------------------------------------------------------------------* + *-------------------------------- PLOTTING ----------------------------------* + | Plotting Wannier functions : T | + | Size of supercell for plotting : 2x 2x 2 | + | Plotting mode (molecule or crystal) : crystal | + | Plotting format : xcrysden | + *----------------------------------------------------------------------------* + | Plotting interpolated bandstructure : T | + | Number of K-path sections : 6 | + | Divisions along first K-path section : 100 | + | Output format : gnuplot | + | Output mode : s-k | + *----------------------------------------------------------------------------* + | K-space path sections: | + | From: L 0.500 0.500 0.500 To: G 0.000 0.000 0.000 | + | From: G 0.000 0.000 0.000 To: X 0.500 0.000 0.500 | + | From: X 0.500 0.000 0.500 To: W 0.500 0.250 0.750 | + | From: W 0.500 0.250 0.750 To: L 0.500 0.500 0.500 | + | From: L 0.500 0.500 0.500 To: K 0.750 0.375 0.375 | + | From: K 0.750 0.375 0.375 To: G 0.000 0.000 0.000 | + *----------------------------------------------------------------------------* + | Plotting Hamiltonian in WF basis : T | + *----------------------------------------------------------------------------* + Time to read parameters 0.010 (sec) + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 0.481402 8 | + | 2 0.555875 6 | + | 3 0.786127 12 | + | 4 0.921815 24 | + | 5 0.962805 8 | + | 6 1.111751 6 | + | 7 1.211502 24 | + | 8 1.242975 24 | + | 9 1.361611 24 | + | 10 1.444207 32 | + | 11 1.572253 12 | + | 12 1.644302 48 | + | 13 1.667626 30 | + | 14 1.757832 24 | + | 15 1.822560 24 | + | 16 1.843630 24 | + | 17 1.925609 8 | + | 18 1.984872 48 | + | 19 2.004237 24 | + | 20 2.079895 48 | + | 21 2.134880 72 | + | 22 2.223502 6 | + | 23 2.275018 24 | + | 24 2.291933 48 | + | 25 2.358380 36 | + | 26 2.407011 56 | + | 27 2.423005 24 | + | 28 2.485951 24 | + | 29 2.532133 72 | + | 30 2.547341 48 | + | 31 2.607287 24 | + | 32 2.651357 48 | + | 33 2.723222 24 | + | 34 2.765445 72 | + | 35 2.779377 30 | + | 36 2.834420 72 | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | The following shells are used: 1 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 8 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 -0.277938 -0.277938 0.277938 1.618136 | + | 2 0.277938 0.277938 0.277938 1.618136 | + | 3 -0.277938 0.277938 -0.277938 1.618136 | + | 4 -0.277938 0.277938 0.277938 1.618136 | + | 5 0.277938 -0.277938 0.277938 1.618136 | + | 6 -0.277938 -0.277938 -0.277938 1.618136 | + | 7 0.277938 0.277938 -0.277938 1.618136 | + | 8 0.277938 -0.277938 -0.277938 1.618136 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 -0.277938 -0.277938 0.277938 | + | 2 0.277938 0.277938 0.277938 | + | 3 -0.277938 0.277938 -0.277938 | + | 4 -0.277938 0.277938 0.277938 | + +----------------------------------------------------------------------------+ + + Time to get kmesh 0.034 (sec) + *============================================================================* + | MEMORY ESTIMATE | + | Maximum RAM allocated during each phase of the calculation | + *============================================================================* + | Wannierise: 0.42 Mb | + | plot_wannier: 0.42 Mb | + *----------------------------------------------------------------------------* + + Starting a new Wannier90 calculation ... + + + Reading overlaps from GaAs.mmn : Created on 1May2022 at 9:12: 4 + + Reading projections from GaAs.amn : Created on 1May2022 at 9:11:56 + + Time to read overlaps 0.013 (sec) + + Writing checkpoint file GaAs.chk... done + + + *------------------------------- WANNIERISE ---------------------------------* + +--------------------------------------------------------------------+<-- CONV + | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV + +--------------------------------------------------------------------+<-- CONV + + ------------------------------------------------------------------------------ + Initial State + WF centre and spread 1 ( -1.414838, 1.412901, 1.414838 ) 1.63661316 + WF centre and spread 2 ( -1.412906, 1.412904, 1.410842 ) 2.85687127 + WF centre and spread 3 ( -1.410842, 1.412904, 1.412906 ) 2.85687127 + WF centre and spread 4 ( -1.412906, 1.412904, 1.412906 ) 2.85687659 + Sum of centres and spreads ( -5.651491, 5.651613, 5.651491 ) 10.20723229 + + 0 0.102E+02 0.0000000000 10.2072322877 0.00 <-- CONV + O_D= 0.0251549 O_OD= 3.6157937 O_TOT= 10.2072323 <-- SPRD + ------------------------------------------------------------------------------ + Cycle: 1 + WF centre and spread 1 ( -1.415076, 1.412900, 1.415076 ) 1.62796633 + WF centre and spread 2 ( -1.412902, 1.412904, 1.410585 ) 2.83800614 + WF centre and spread 3 ( -1.410585, 1.412904, 1.412902 ) 2.83800615 + WF centre and spread 4 ( -1.412902, 1.412905, 1.412902 ) 2.83801320 + Sum of centres and spreads ( -5.651465, 5.651613, 5.651465 ) 10.14199181 + + 1 -0.652E-01 0.2290839867 10.1419918103 0.00 <-- CONV + O_D= 0.0217828 O_OD= 3.5539252 O_TOT= 10.1419918 <-- SPRD + Delta: O_D= -0.3372037E-02 O_OD= -0.6186844E-01 O_TOT= -0.6524048E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 50 + WF centre and spread 1 ( -1.964433, 0.861533, 1.964433 ) 1.79028553 + WF centre and spread 2 ( -1.964349, 1.964395, 0.861385 ) 1.79015934 + WF centre and spread 3 ( -0.861385, 1.964395, 1.964349 ) 1.79015965 + WF centre and spread 4 ( -0.861449, 0.861310, 0.861449 ) 1.78998020 + Sum of centres and spreads ( -5.651615, 5.651633, 5.651615 ) 7.16058472 + + 50 -0.849E-06 0.0009808979 7.1605847159 0.14 <-- CONV + O_D= 0.0071152 O_OD= 0.5871858 O_TOT= 7.1605847 <-- SPRD + Delta: O_D= -0.1530313E-06 O_OD= -0.6960706E-06 O_TOT= -0.8491019E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 100 + WF centre and spread 1 ( -1.964390, 0.861416, 1.964390 ) 1.79014606 + WF centre and spread 2 ( -1.964390, 1.964390, 0.861416 ) 1.79014596 + WF centre and spread 3 ( -0.861416, 1.964390, 1.964390 ) 1.79014595 + WF centre and spread 4 ( -0.861416, 0.861416, 0.861416 ) 1.79014597 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 7.16058394 + + 100 -0.240E-13 0.0000003495 7.1605839437 0.26 <-- CONV + O_D= 0.0071150 O_OD= 0.5871852 O_TOT= 7.1605839 <-- SPRD + Delta: O_D= -0.2814475E-11 O_OD= 0.2790213E-11 O_TOT= -0.2398082E-13 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 150 + WF centre and spread 1 ( -1.964390, 0.861416, 1.964390 ) 1.79014602 + WF centre and spread 2 ( -1.964390, 1.964390, 0.861416 ) 1.79014598 + WF centre and spread 3 ( -0.861416, 1.964390, 1.964390 ) 1.79014597 + WF centre and spread 4 ( -0.861416, 0.861416, 0.861416 ) 1.79014598 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 7.16058394 + + 150 -0.888E-15 0.0000002251 7.1605839437 0.35 <-- CONV + O_D= 0.0071150 O_OD= 0.5871852 O_TOT= 7.1605839 <-- SPRD + Delta: O_D= -0.1214306E-14 O_OD= 0.0000000E+00 O_TOT= -0.8881784E-15 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 200 + WF centre and spread 1 ( -1.964390, 0.861416, 1.964390 ) 1.79014601 + WF centre and spread 2 ( -1.964390, 1.964390, 0.861416 ) 1.79014598 + WF centre and spread 3 ( -0.861416, 1.964390, 1.964390 ) 1.79014597 + WF centre and spread 4 ( -0.861416, 0.861416, 0.861416 ) 1.79014599 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 7.16058394 + + 200 -0.266E-14 0.0000001631 7.1605839437 0.45 <-- CONV + O_D= 0.0071150 O_OD= 0.5871852 O_TOT= 7.1605839 <-- SPRD + Delta: O_D= -0.9714451E-16 O_OD= -0.2775558E-14 O_TOT= -0.2664535E-14 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 250 + WF centre and spread 1 ( -1.964390, 0.861416, 1.964390 ) 1.79014600 + WF centre and spread 2 ( -1.964390, 1.964390, 0.861416 ) 1.79014598 + WF centre and spread 3 ( -0.861416, 1.964390, 1.964390 ) 1.79014597 + WF centre and spread 4 ( -0.861416, 0.861416, 0.861416 ) 1.79014599 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 7.16058394 + + 250 0.000E+00 0.0000001196 7.1605839437 0.55 <-- CONV + O_D= 0.0071150 O_OD= 0.5871852 O_TOT= 7.1605839 <-- SPRD + Delta: O_D= -0.8673617E-17 O_OD= -0.1110223E-15 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 300 + WF centre and spread 1 ( -1.964390, 0.861416, 1.964390 ) 1.79014600 + WF centre and spread 2 ( -1.964390, 1.964390, 0.861416 ) 1.79014598 + WF centre and spread 3 ( -0.861416, 1.964390, 1.964390 ) 1.79014597 + WF centre and spread 4 ( -0.861416, 0.861416, 0.861416 ) 1.79014599 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 7.16058394 + + 300 0.178E-14 0.0000000900 7.1605839437 0.65 <-- CONV + O_D= 0.0071150 O_OD= 0.5871852 O_TOT= 7.1605839 <-- SPRD + Delta: O_D= 0.1561251E-16 O_OD= 0.1998401E-14 O_TOT= 0.1776357E-14 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 350 + WF centre and spread 1 ( -1.964390, 0.861416, 1.964390 ) 1.79014600 + WF centre and spread 2 ( -1.964390, 1.964390, 0.861416 ) 1.79014598 + WF centre and spread 3 ( -0.861416, 1.964390, 1.964390 ) 1.79014597 + WF centre and spread 4 ( -0.861416, 0.861416, 0.861416 ) 1.79014599 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 7.16058394 + + 350 -0.355E-14 0.0000000692 7.1605839437 0.74 <-- CONV + O_D= 0.0071150 O_OD= 0.5871852 O_TOT= 7.1605839 <-- SPRD + Delta: O_D= -0.2341877E-16 O_OD= -0.3552714E-14 O_TOT= -0.3552714E-14 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 400 + WF centre and spread 1 ( -1.964390, 0.861416, 1.964390 ) 1.79014600 + WF centre and spread 2 ( -1.964390, 1.964390, 0.861416 ) 1.79014598 + WF centre and spread 3 ( -0.861416, 1.964390, 1.964390 ) 1.79014597 + WF centre and spread 4 ( -0.861416, 0.861416, 0.861416 ) 1.79014599 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 7.16058394 + + 400 -0.888E-15 0.0000000524 7.1605839437 0.84 <-- CONV + O_D= 0.0071150 O_OD= 0.5871852 O_TOT= 7.1605839 <-- SPRD + Delta: O_D= 0.7806256E-17 O_OD= -0.8881784E-15 O_TOT= -0.8881784E-15 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 450 + WF centre and spread 1 ( -1.964390, 0.861416, 1.964390 ) 1.79014600 + WF centre and spread 2 ( -1.964390, 1.964390, 0.861416 ) 1.79014598 + WF centre and spread 3 ( -0.861416, 1.964390, 1.964390 ) 1.79014597 + WF centre and spread 4 ( -0.861416, 0.861416, 0.861416 ) 1.79014599 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 7.16058394 + + 450 -0.888E-15 0.0000000408 7.1605839437 0.94 <-- CONV + O_D= 0.0071150 O_OD= 0.5871852 O_TOT= 7.1605839 <-- SPRD + Delta: O_D= 0.1474515E-16 O_OD= -0.5551115E-15 O_TOT= -0.8881784E-15 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 500 + WF centre and spread 1 ( -1.964390, 0.861416, 1.964390 ) 1.79014600 + WF centre and spread 2 ( -1.964390, 1.964390, 0.861416 ) 1.79014598 + WF centre and spread 3 ( -0.861416, 1.964390, 1.964390 ) 1.79014597 + WF centre and spread 4 ( -0.861416, 0.861416, 0.861416 ) 1.79014599 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 7.16058394 + + 500 -0.178E-14 0.0000000325 7.1605839437 1.05 <-- CONV + O_D= 0.0071150 O_OD= 0.5871852 O_TOT= 7.1605839 <-- SPRD + Delta: O_D= -0.3729655E-16 O_OD= -0.1998401E-14 O_TOT= -0.1776357E-14 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Final State + WF centre and spread 1 ( -1.964390, 0.861416, 1.964390 ) 1.79014600 + WF centre and spread 2 ( -1.964390, 1.964390, 0.861416 ) 1.79014598 + WF centre and spread 3 ( -0.861416, 1.964390, 1.964390 ) 1.79014597 + WF centre and spread 4 ( -0.861416, 0.861416, 0.861416 ) 1.79014599 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 7.16058394 + + Spreads (Ang^2) Omega I = 6.566283745 + ================ Omega D = 0.007115047 + Omega OD = 0.587185152 + Final Spread (Ang^2) Omega Total = 7.160583944 + ------------------------------------------------------------------------------ + Time for wannierise 1.044 (sec) + + Writing checkpoint file GaAs.chk... done + + *---------------------------------------------------------------------------* + | PLOTTING | + *---------------------------------------------------------------------------* + + + Calculating interpolated band-structure + + Time to calculate interpolated band structure 0.056 (sec) + + Wannier Function Num: 1 Maximum Im/Re Ratio = 0.000068 + Wannier Function Num: 2 Maximum Im/Re Ratio = 0.000035 + Wannier Function Num: 3 Maximum Im/Re Ratio = 0.000046 + Wannier Function Num: 4 Maximum Im/Re Ratio = 0.000042 + + Time for plotting 2.834 (sec) + Total Execution Time 3.936 (sec) + + *===========================================================================* + | TIMING INFORMATION | + *===========================================================================* + | Tag Ncalls Time (s)| + |---------------------------------------------------------------------------| + |kmesh: get : 1 0.034| + |overlap: allocate : 1 0.000| + |overlap: read : 1 0.013| + |wann: main : 1 1.044| + |plot: main : 1 2.834| + *---------------------------------------------------------------------------* + + All done: wannier90 exiting diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/README b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/README new file mode 100644 index 0000000..09608ca --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/README @@ -0,0 +1,45 @@ +# symmetry-adapted Wannier functions for GaAs + + +1. Perform scf and nscf calculations. + + pw.x < GaAs.scf.in > GaAs.scf.out + pw.x < GaAs.nscf.in > GaAs.nscf.out + + + +2. Work on SAWF_As_sp (one s-like and three p-like Wannier functions centered at As). + + cd SAWF_As_sp/ + Follow README + + + +3. (optional) + Work on MLWF_As_sp_Saddle [maximally-localized Wannier functions starting from As-atomic-centered projections (+ small perturbation)]. + + cd MLWF_As_sp_Saddle/ + Follow README + + + +4. Work on SAWF_Ga_sp (one s-like and three p-like Wannier functions centered at Ga) + + cd SAWF_Ga_sp/ + Follow README + + + +5. Work on SAWF_Ga_s (one s-like Wannier function centered at Ga) + + cd SAWF_Ga_s/ + Follow README + + + +6. Work on SAWF_Ga_p (three p-like Wannier functions centered at Ga) + + cd SAWF_Ga_p/ + Follow README + + diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_As_sp/GaAs.pw2wan.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_As_sp/GaAs.pw2wan.in new file mode 100644 index 0000000..2507800 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_As_sp/GaAs.pw2wan.in @@ -0,0 +1,7 @@ +&inputpp + outdir='../work/' + prefix='GaAs', + seedname = 'GaAs' + write_unk = .true. + write_dmn = .true. ! additional input for symmetry-adapted mode +/ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_As_sp/GaAs.win b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_As_sp/GaAs.win new file mode 100644 index 0000000..da2c187 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_As_sp/GaAs.win @@ -0,0 +1,113 @@ +num_bands = 4 +num_wann = 4 +num_iter = 500 +num_print_cycles = 50 + +exclude_bands= 1-5, 10-13 + +!=========== additional input for symmetry-adapted mode +site_symmetry = .true. +symmetrize_eps= 1d-9 +!=========== + +begin projections +f=0.25,0.25,0.25 : s +f=0.25,0.25,0.25 : p +end projections + +write_hr = .true. +bands_plot = .true. + +wannier_plot = .true. +wannier_plot_supercell = 2 + +begin kpoint_path +L 0.50000 0.50000 0.50000 G 0.00000 0.00000 0.00000 +G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.50000 +X 0.50000 0.00000 0.50000 W 0.50000 0.25000 0.75000 +W 0.50000 0.25000 0.75000 L 0.50000 0.50000 0.50000 +L 0.50000 0.50000 0.50000 K 0.75000 0.37500 0.37500 +K 0.75000 0.37500 0.37500 G 0.00000 0.00000 0.00000 +end kpoint_path + +begin unit_cell_cart +bohr +-5.34 0.00 5.34 + 0.00 5.34 5.34 +-5.34 5.34 0.00 +end unit_cell_cart + +begin atoms_frac +Ga 0.00 0.00 0.00 +As 0.25 0.25 0.25 +end atoms_frac + + +mp_grid = 4 4 4 + +begin kpoints +0.00000 0.00000 0.00000 +0.25000 0.00000 0.00000 +0.50000 0.00000 0.00000 +0.75000 0.00000 0.00000 +0.00000 0.25000 0.00000 +0.25000 0.25000 0.00000 +0.50000 0.25000 0.00000 +0.75000 0.25000 0.00000 +0.00000 0.50000 0.00000 +0.25000 0.50000 0.00000 +0.50000 0.50000 0.00000 +0.75000 0.50000 0.00000 +0.00000 0.75000 0.00000 +0.25000 0.75000 0.00000 +0.50000 0.75000 0.00000 +0.75000 0.75000 0.00000 +0.00000 0.00000 0.25000 +0.25000 0.00000 0.25000 +0.50000 0.00000 0.25000 +0.75000 0.00000 0.25000 +0.00000 0.25000 0.25000 +0.25000 0.25000 0.25000 +0.50000 0.25000 0.25000 +0.75000 0.25000 0.25000 +0.00000 0.50000 0.25000 +0.25000 0.50000 0.25000 +0.50000 0.50000 0.25000 +0.75000 0.50000 0.25000 +0.00000 0.75000 0.25000 +0.25000 0.75000 0.25000 +0.50000 0.75000 0.25000 +0.75000 0.75000 0.25000 +0.00000 0.00000 0.50000 +0.25000 0.00000 0.50000 +0.50000 0.00000 0.50000 +0.75000 0.00000 0.50000 +0.00000 0.25000 0.50000 +0.25000 0.25000 0.50000 +0.50000 0.25000 0.50000 +0.75000 0.25000 0.50000 +0.00000 0.50000 0.50000 +0.25000 0.50000 0.50000 +0.50000 0.50000 0.50000 +0.75000 0.50000 0.50000 +0.00000 0.75000 0.50000 +0.25000 0.75000 0.50000 +0.50000 0.75000 0.50000 +0.75000 0.75000 0.50000 +0.00000 0.00000 0.75000 +0.25000 0.00000 0.75000 +0.50000 0.00000 0.75000 +0.75000 0.00000 0.75000 +0.00000 0.25000 0.75000 +0.25000 0.25000 0.75000 +0.50000 0.25000 0.75000 +0.75000 0.25000 0.75000 +0.00000 0.50000 0.75000 +0.25000 0.50000 0.75000 +0.50000 0.50000 0.75000 +0.75000 0.50000 0.75000 +0.00000 0.75000 0.75000 +0.25000 0.75000 0.75000 +0.50000 0.75000 0.75000 +0.75000 0.75000 0.75000 +end kpoints diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_As_sp/README b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_As_sp/README new file mode 100644 index 0000000..088b360 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_As_sp/README @@ -0,0 +1,36 @@ +# symmetry-adapted mode: one s-like and three p-like Wannier functions centered at As + + + +1. Confirm the additional parameters for the symmetry-adapted mode in GaAs.win and GaAs.pw2wan.in. + + + +2. Run wannier90 to generate a list of the required overlaps (written into the GaAs.nnkp). + + wannier90.x -pp GaAs + + + +3. Run pw2wannier90 to generate GaAs.amn, GaAs.mmn, GaAs.dmn, and GaAs.eig files (additionally GaAs.sym file is also created). + + pw2wannier90.x < GaAs.pw2wan.in > GaAs.pw2wan.out + + + +4. Run wannier90 to construct SAWFs. + + wannier90.x GaAs + + + +5. Compare the results with those in Table I in "R. Sakuma, Phys. Rev. B 87, 235109 (2013)". + + See also ref directory, in which one can find the input files (GaAs.win and GaAs.pw2wan.in) and an output file (GaAs.wout) + + + +6. Plot the SAWFs using xcrysden. + + xcrysden --xsf GaAs_0000*.xsf + diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_As_sp/ref/GaAs.pw2wan.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_As_sp/ref/GaAs.pw2wan.in new file mode 100644 index 0000000..2507800 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_As_sp/ref/GaAs.pw2wan.in @@ -0,0 +1,7 @@ +&inputpp + outdir='../work/' + prefix='GaAs', + seedname = 'GaAs' + write_unk = .true. + write_dmn = .true. ! additional input for symmetry-adapted mode +/ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_As_sp/ref/GaAs.win b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_As_sp/ref/GaAs.win new file mode 100644 index 0000000..da2c187 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_As_sp/ref/GaAs.win @@ -0,0 +1,113 @@ +num_bands = 4 +num_wann = 4 +num_iter = 500 +num_print_cycles = 50 + +exclude_bands= 1-5, 10-13 + +!=========== additional input for symmetry-adapted mode +site_symmetry = .true. +symmetrize_eps= 1d-9 +!=========== + +begin projections +f=0.25,0.25,0.25 : s +f=0.25,0.25,0.25 : p +end projections + +write_hr = .true. +bands_plot = .true. + +wannier_plot = .true. +wannier_plot_supercell = 2 + +begin kpoint_path +L 0.50000 0.50000 0.50000 G 0.00000 0.00000 0.00000 +G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.50000 +X 0.50000 0.00000 0.50000 W 0.50000 0.25000 0.75000 +W 0.50000 0.25000 0.75000 L 0.50000 0.50000 0.50000 +L 0.50000 0.50000 0.50000 K 0.75000 0.37500 0.37500 +K 0.75000 0.37500 0.37500 G 0.00000 0.00000 0.00000 +end kpoint_path + +begin unit_cell_cart +bohr +-5.34 0.00 5.34 + 0.00 5.34 5.34 +-5.34 5.34 0.00 +end unit_cell_cart + +begin atoms_frac +Ga 0.00 0.00 0.00 +As 0.25 0.25 0.25 +end atoms_frac + + +mp_grid = 4 4 4 + +begin kpoints +0.00000 0.00000 0.00000 +0.25000 0.00000 0.00000 +0.50000 0.00000 0.00000 +0.75000 0.00000 0.00000 +0.00000 0.25000 0.00000 +0.25000 0.25000 0.00000 +0.50000 0.25000 0.00000 +0.75000 0.25000 0.00000 +0.00000 0.50000 0.00000 +0.25000 0.50000 0.00000 +0.50000 0.50000 0.00000 +0.75000 0.50000 0.00000 +0.00000 0.75000 0.00000 +0.25000 0.75000 0.00000 +0.50000 0.75000 0.00000 +0.75000 0.75000 0.00000 +0.00000 0.00000 0.25000 +0.25000 0.00000 0.25000 +0.50000 0.00000 0.25000 +0.75000 0.00000 0.25000 +0.00000 0.25000 0.25000 +0.25000 0.25000 0.25000 +0.50000 0.25000 0.25000 +0.75000 0.25000 0.25000 +0.00000 0.50000 0.25000 +0.25000 0.50000 0.25000 +0.50000 0.50000 0.25000 +0.75000 0.50000 0.25000 +0.00000 0.75000 0.25000 +0.25000 0.75000 0.25000 +0.50000 0.75000 0.25000 +0.75000 0.75000 0.25000 +0.00000 0.00000 0.50000 +0.25000 0.00000 0.50000 +0.50000 0.00000 0.50000 +0.75000 0.00000 0.50000 +0.00000 0.25000 0.50000 +0.25000 0.25000 0.50000 +0.50000 0.25000 0.50000 +0.75000 0.25000 0.50000 +0.00000 0.50000 0.50000 +0.25000 0.50000 0.50000 +0.50000 0.50000 0.50000 +0.75000 0.50000 0.50000 +0.00000 0.75000 0.50000 +0.25000 0.75000 0.50000 +0.50000 0.75000 0.50000 +0.75000 0.75000 0.50000 +0.00000 0.00000 0.75000 +0.25000 0.00000 0.75000 +0.50000 0.00000 0.75000 +0.75000 0.00000 0.75000 +0.00000 0.25000 0.75000 +0.25000 0.25000 0.75000 +0.50000 0.25000 0.75000 +0.75000 0.25000 0.75000 +0.00000 0.50000 0.75000 +0.25000 0.50000 0.75000 +0.50000 0.50000 0.75000 +0.75000 0.50000 0.75000 +0.00000 0.75000 0.75000 +0.25000 0.75000 0.75000 +0.50000 0.75000 0.75000 +0.75000 0.75000 0.75000 +end kpoints diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_As_sp/ref/GaAs.wout b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_As_sp/ref/GaAs.wout new file mode 100644 index 0000000..e9a2f5e --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_As_sp/ref/GaAs.wout @@ -0,0 +1,460 @@ + + +---------------------------------------------------+ + | | + | WANNIER90 | + | | + +---------------------------------------------------+ + | | + | Welcome to the Maximally-Localized | + | Generalized Wannier Functions code | + | http://www.wannier.org | + | | + | | + | Wannier90 Developer Group: | + | Giovanni Pizzi (EPFL) | + | Valerio Vitale (Cambridge) | + | David Vanderbilt (Rutgers University) | + | Nicola Marzari (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | Arash A. Mostofi (Imperial College London) | + | Jonathan R. Yates (University of Oxford) | + | | + | For the full list of Wannier90 3.x authors, | + | please check the code documentation and the | + | README on the GitHub page of the code | + | | + | | + | Please cite | + | | + | [ref] "Wannier90 as a community code: | + | new features and applications", | + | G. Pizzi et al., J. Phys. Cond. Matt. 32, | + | 165902 (2020). | + | http://doi.org/10.1088/1361-648X/ab51ff | + | | + | in any publications arising from the use of | + | this code. For the method please cite | + | | + | [ref] "Maximally Localized Generalised Wannier | + | Functions for Composite Energy Bands" | + | N. Marzari and D. Vanderbilt | + | Phys. Rev. B 56 12847 (1997) | + | | + | [ref] "Maximally Localized Wannier Functions | + | for Entangled Energy Bands" | + | I. Souza, N. Marzari and D. Vanderbilt | + | Phys. Rev. B 65 035109 (2001) | + | | + | | + | Copyright (c) 1996-2020 | + | The Wannier90 Developer Group and | + | individual contributors | + | | + | Release: 3.1.0 5th March 2020 | + | | + | This program is free software; you can | + | redistribute it and/or modify it under the terms | + | of the GNU General Public License as published by | + | the Free Software Foundation; either version 2 of | + | the License, or (at your option) any later version| + | | + | This program is distributed in the hope that it | + | will be useful, but WITHOUT ANY WARRANTY; without | + | even the implied warranty of MERCHANTABILITY or | + | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | + | General Public License for more details. | + | | + | You should have received a copy of the GNU General| + | Public License along with this program; if not, | + | write to the Free Software Foundation, Inc., | + | 675 Mass Ave, Cambridge, MA 02139, USA. | + | | + +---------------------------------------------------+ + | Execution started on 1May2022 at 09:09:54 | + +---------------------------------------------------+ + + ****************************************************************************** + * -> Using CODATA 2006 constant values * + * (http://physics.nist.gov/cuu/Constants/index.html) * + * -> Using Bohr value from CODATA * + ****************************************************************************** + + + Running in serial (with parallel executable) + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 -2.825806 0.000000 2.825806 + a_2 0.000000 2.825806 2.825806 + a_3 -2.825806 2.825806 0.000000 + + Unit Cell Volume: 45.12915 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 -1.111751 -1.111751 1.111751 + b_2 1.111751 1.111751 1.111751 + b_3 -1.111751 1.111751 -1.111751 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | Ga 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + | As 1 0.25000 0.25000 0.25000 | -1.41290 1.41290 1.41290 | + *----------------------------------------------------------------------------* + ------------ + K-POINT GRID + ------------ + + Grid size = 4 x 4 x 4 Total points = 64 + + + *---------------------------------- MAIN ------------------------------------* + | Number of Wannier Functions : 4 | + | Number of Objective Wannier Functions : 4 | + | Number of input Bloch states : 4 | + | Output verbosity (1=low, 5=high) : 1 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + | Post-processing setup (write *.nnkp) : F | + | Using Gamma-only branch of algorithms : F | + | Using symmetry-adapted WF mode : T | + | Tolerance for symmetry condition on U : 0.100E-08 | + | Wavefunction (UNK) file-type : unformatted | + | Wavefunction spin channel : up | + *----------------------------------------------------------------------------* + *------------------------------- WANNIERISE ---------------------------------* + | Total number of iterations : 500 | + | Number of CG steps before reset : 5 | + | Trial step length for line search : 2.000 | + | Convergence tolerence : 0.100E-09 | + | Convergence window : -1 | + | Iterations between writing output : 50 | + | Iterations between backing up to disk : 100 | + | Write r^2_nm to file : F | + | Write xyz WF centres to file : F | + | Write on-site energies <0n|H|0n> to file : F | + | Use guiding centre to control phases : F | + | Use phases for initial projections : F | + *----------------------------------------------------------------------------* + *-------------------------------- PLOTTING ----------------------------------* + | Plotting Wannier functions : T | + | Size of supercell for plotting : 2x 2x 2 | + | Plotting mode (molecule or crystal) : crystal | + | Plotting format : xcrysden | + *----------------------------------------------------------------------------* + | Plotting interpolated bandstructure : T | + | Number of K-path sections : 6 | + | Divisions along first K-path section : 100 | + | Output format : gnuplot | + | Output mode : s-k | + *----------------------------------------------------------------------------* + | K-space path sections: | + | From: L 0.500 0.500 0.500 To: G 0.000 0.000 0.000 | + | From: G 0.000 0.000 0.000 To: X 0.500 0.000 0.500 | + | From: X 0.500 0.000 0.500 To: W 0.500 0.250 0.750 | + | From: W 0.500 0.250 0.750 To: L 0.500 0.500 0.500 | + | From: L 0.500 0.500 0.500 To: K 0.750 0.375 0.375 | + | From: K 0.750 0.375 0.375 To: G 0.000 0.000 0.000 | + *----------------------------------------------------------------------------* + | Plotting Hamiltonian in WF basis : T | + *----------------------------------------------------------------------------* + Time to read parameters 0.010 (sec) + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 0.481402 8 | + | 2 0.555875 6 | + | 3 0.786127 12 | + | 4 0.921815 24 | + | 5 0.962805 8 | + | 6 1.111751 6 | + | 7 1.211502 24 | + | 8 1.242975 24 | + | 9 1.361611 24 | + | 10 1.444207 32 | + | 11 1.572253 12 | + | 12 1.644302 48 | + | 13 1.667626 30 | + | 14 1.757832 24 | + | 15 1.822560 24 | + | 16 1.843630 24 | + | 17 1.925609 8 | + | 18 1.984872 48 | + | 19 2.004237 24 | + | 20 2.079895 48 | + | 21 2.134880 72 | + | 22 2.223502 6 | + | 23 2.275018 24 | + | 24 2.291933 48 | + | 25 2.358380 36 | + | 26 2.407011 56 | + | 27 2.423005 24 | + | 28 2.485951 24 | + | 29 2.532133 72 | + | 30 2.547341 48 | + | 31 2.607287 24 | + | 32 2.651357 48 | + | 33 2.723222 24 | + | 34 2.765445 72 | + | 35 2.779377 30 | + | 36 2.834420 72 | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | The following shells are used: 1 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 8 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 -0.277938 -0.277938 0.277938 1.618136 | + | 2 0.277938 0.277938 0.277938 1.618136 | + | 3 -0.277938 0.277938 -0.277938 1.618136 | + | 4 -0.277938 0.277938 0.277938 1.618136 | + | 5 0.277938 -0.277938 0.277938 1.618136 | + | 6 -0.277938 -0.277938 -0.277938 1.618136 | + | 7 0.277938 0.277938 -0.277938 1.618136 | + | 8 0.277938 -0.277938 -0.277938 1.618136 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 -0.277938 -0.277938 0.277938 | + | 2 0.277938 0.277938 0.277938 | + | 3 -0.277938 0.277938 -0.277938 | + | 4 -0.277938 0.277938 0.277938 | + +----------------------------------------------------------------------------+ + + Time to get kmesh 0.034 (sec) + *============================================================================* + | MEMORY ESTIMATE | + | Maximum RAM allocated during each phase of the calculation | + *============================================================================* + | Wannierise: 0.42 Mb | + | plot_wannier: 0.42 Mb | + *----------------------------------------------------------------------------* + + Starting a new Wannier90 calculation ... + + + Reading overlaps from GaAs.mmn : Created on 1May2022 at 9: 9:53 + + Reading projections from GaAs.amn : Created on 1May2022 at 9: 9:45 + + Time to read overlaps 0.022 (sec) + + Writing checkpoint file GaAs.chk... done + + + *------------------------------- WANNIERISE ---------------------------------* + +--------------------------------------------------------------------+<-- CONV + | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV + +--------------------------------------------------------------------+<-- CONV + + ------------------------------------------------------------------------------ + Initial State + WF centre and spread 1 ( -1.412903, 1.412903, 1.412903 ) 1.63661478 + WF centre and spread 2 ( -1.412903, 1.412903, 1.412903 ) 2.85687664 + WF centre and spread 3 ( -1.412903, 1.412903, 1.412903 ) 2.85687664 + WF centre and spread 4 ( -1.412903, 1.412903, 1.412903 ) 2.85687661 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 10.20724467 + + 0 0.102E+02 0.0000000000 10.2072446653 0.00 <-- CONV + O_D= 0.0251544 O_OD= 3.6158065 O_TOT= 10.2072447 <-- SPRD + ------------------------------------------------------------------------------ + Cycle: 1 + WF centre and spread 1 ( -1.412903, 1.412903, 1.412903 ) 1.63117013 + WF centre and spread 2 ( -1.412903, 1.412903, 1.412903 ) 2.84237685 + WF centre and spread 3 ( -1.412903, 1.412903, 1.412903 ) 2.84237685 + WF centre and spread 4 ( -1.412903, 1.412903, 1.412903 ) 2.84237682 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 10.15830064 + + 1 -0.489E-01 0.7108390806 10.1583006380 0.00 <-- CONV + O_D= 0.0211367 O_OD= 3.5708802 O_TOT= 10.1583006 <-- SPRD + Delta: O_D= -0.4017756E-02 O_OD= -0.4492627E-01 O_TOT= -0.4894403E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 50 + WF centre and spread 1 ( -1.412903, 1.412903, 1.412903 ) 1.62520740 + WF centre and spread 2 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 3 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 4 ( -1.412903, 1.412903, 1.412903 ) 2.83512764 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 10.13059036 + + 50 -0.338E-13 0.0000000305 10.1305903620 0.12 <-- CONV + O_D= 0.0157385 O_OD= 3.5485681 O_TOT= 10.1305904 <-- SPRD + Delta: O_D= -0.6037171E-11 O_OD= 0.6004530E-11 O_TOT= -0.3375078E-13 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 100 + WF centre and spread 1 ( -1.412903, 1.412903, 1.412903 ) 1.62520740 + WF centre and spread 2 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 3 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 4 ( -1.412903, 1.412903, 1.412903 ) 2.83512764 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 10.13059036 + + 100 0.178E-14 0.0000000092 10.1305903620 0.23 <-- CONV + O_D= 0.0157385 O_OD= 3.5485681 O_TOT= 10.1305904 <-- SPRD + Delta: O_D= -0.2282272E-11 O_OD= 0.2284839E-11 O_TOT= 0.1776357E-14 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 150 + WF centre and spread 1 ( -1.412903, 1.412903, 1.412903 ) 1.62520740 + WF centre and spread 2 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 3 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 4 ( -1.412903, 1.412903, 1.412903 ) 2.83512764 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 10.13059036 + + 150 -0.355E-14 0.0000000070 10.1305903620 0.35 <-- CONV + O_D= 0.0157385 O_OD= 3.5485681 O_TOT= 10.1305904 <-- SPRD + Delta: O_D= -0.1873501E-15 O_OD= -0.2664535E-14 O_TOT= -0.3552714E-14 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 200 + WF centre and spread 1 ( -1.412903, 1.412903, 1.412903 ) 1.62520740 + WF centre and spread 2 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 3 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 4 ( -1.412903, 1.412903, 1.412903 ) 2.83512764 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 10.13059036 + + 200 0.000E+00 0.0000000057 10.1305903620 0.47 <-- CONV + O_D= 0.0157385 O_OD= 3.5485681 O_TOT= 10.1305904 <-- SPRD + Delta: O_D= -0.1283695E-15 O_OD= -0.4440892E-15 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 250 + WF centre and spread 1 ( -1.412903, 1.412903, 1.412903 ) 1.62520740 + WF centre and spread 2 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 3 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 4 ( -1.412903, 1.412903, 1.412903 ) 2.83512764 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 10.13059036 + + 250 -0.178E-14 0.0000000031 10.1305903620 0.59 <-- CONV + O_D= 0.0157385 O_OD= 3.5485681 O_TOT= 10.1305904 <-- SPRD + Delta: O_D= 0.1734723E-16 O_OD= -0.4440892E-15 O_TOT= -0.1776357E-14 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 300 + WF centre and spread 1 ( -1.412903, 1.412903, 1.412903 ) 1.62520740 + WF centre and spread 2 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 3 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 4 ( -1.412903, 1.412903, 1.412903 ) 2.83512764 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 10.13059036 + + 300 0.533E-14 0.0000000025 10.1305903620 0.71 <-- CONV + O_D= 0.0157385 O_OD= 3.5485681 O_TOT= 10.1305904 <-- SPRD + Delta: O_D= 0.0000000E+00 O_OD= 0.5329071E-14 O_TOT= 0.5329071E-14 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 350 + WF centre and spread 1 ( -1.412903, 1.412903, 1.412903 ) 1.62520740 + WF centre and spread 2 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 3 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 4 ( -1.412903, 1.412903, 1.412903 ) 2.83512764 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 10.13059036 + + 350 0.178E-14 0.0000000020 10.1305903620 0.83 <-- CONV + O_D= 0.0157385 O_OD= 3.5485681 O_TOT= 10.1305904 <-- SPRD + Delta: O_D= -0.3122502E-16 O_OD= 0.2220446E-14 O_TOT= 0.1776357E-14 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 400 + WF centre and spread 1 ( -1.412903, 1.412903, 1.412903 ) 1.62520740 + WF centre and spread 2 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 3 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 4 ( -1.412903, 1.412903, 1.412903 ) 2.83512764 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 10.13059036 + + 400 0.178E-14 0.0000000017 10.1305903620 0.96 <-- CONV + O_D= 0.0157385 O_OD= 3.5485681 O_TOT= 10.1305904 <-- SPRD + Delta: O_D= -0.3122502E-16 O_OD= 0.2220446E-14 O_TOT= 0.1776357E-14 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 450 + WF centre and spread 1 ( -1.412903, 1.412903, 1.412903 ) 1.62520740 + WF centre and spread 2 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 3 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 4 ( -1.412903, 1.412903, 1.412903 ) 2.83512764 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 10.13059036 + + 450 -0.178E-14 0.0000000017 10.1305903620 1.08 <-- CONV + O_D= 0.0157385 O_OD= 3.5485681 O_TOT= 10.1305904 <-- SPRD + Delta: O_D= -0.1734723E-16 O_OD= -0.2220446E-14 O_TOT= -0.1776357E-14 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 500 + WF centre and spread 1 ( -1.412903, 1.412903, 1.412903 ) 1.62520740 + WF centre and spread 2 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 3 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 4 ( -1.412903, 1.412903, 1.412903 ) 2.83512764 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 10.13059036 + + 500 -0.711E-14 0.0000000015 10.1305903620 1.20 <-- CONV + O_D= 0.0157385 O_OD= 3.5485681 O_TOT= 10.1305904 <-- SPRD + Delta: O_D= 0.1040834E-16 O_OD= -0.5773160E-14 O_TOT= -0.7105427E-14 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Final State + WF centre and spread 1 ( -1.412903, 1.412903, 1.412903 ) 1.62520740 + WF centre and spread 2 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 3 ( -1.412903, 1.412903, 1.412903 ) 2.83512766 + WF centre and spread 4 ( -1.412903, 1.412903, 1.412903 ) 2.83512764 + Sum of centres and spreads ( -5.651613, 5.651613, 5.651613 ) 10.13059036 + + Spreads (Ang^2) Omega I = 6.566283745 + ================ Omega D = 0.015738482 + Omega OD = 3.548568134 + Final Spread (Ang^2) Omega Total = 10.130590362 + ------------------------------------------------------------------------------ + Time for wannierise 1.202 (sec) + + Writing checkpoint file GaAs.chk... done + + *---------------------------------------------------------------------------* + | PLOTTING | + *---------------------------------------------------------------------------* + + + Calculating interpolated band-structure + + Time to calculate interpolated band structure 0.069 (sec) + + Wannier Function Num: 1 Maximum Im/Re Ratio = 0.000042 + Wannier Function Num: 2 Maximum Im/Re Ratio = 0.000047 + Wannier Function Num: 3 Maximum Im/Re Ratio = 0.000029 + Wannier Function Num: 4 Maximum Im/Re Ratio = 0.000048 + + Time for plotting 2.809 (sec) + Total Execution Time 4.079 (sec) + + *===========================================================================* + | TIMING INFORMATION | + *===========================================================================* + | Tag Ncalls Time (s)| + |---------------------------------------------------------------------------| + |kmesh: get : 1 0.034| + |overlap: allocate : 1 0.000| + |overlap: read : 1 0.013| + |wann: main : 1 1.202| + |plot: main : 1 2.809| + *---------------------------------------------------------------------------* + + All done: wannier90 exiting diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_p/GaAs.pw2wan.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_p/GaAs.pw2wan.in new file mode 100644 index 0000000..1f16a0d --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_p/GaAs.pw2wan.in @@ -0,0 +1,7 @@ +&inputpp + outdir='../work/' + prefix='GaAs', + seedname = 'GaAs' + write_unk = .true. + write_dmn = .false. ! additional input for symmetry-adapted mode +/ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_p/GaAs.win b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_p/GaAs.win new file mode 100644 index 0000000..e70a70c --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_p/GaAs.win @@ -0,0 +1,111 @@ +num_bands = 4 +num_wann = +num_iter = 500 +num_print_cycles = 50 + +exclude_bands= 1-5, 10-13 + +!=========== additional input for symmetry-adapted mode +!site_symmetry = .true. +!symmetrize_eps= 1d-9 +!=========== + +begin projections +end projections + +write_hr = .true. +bands_plot = .true. + +wannier_plot = .true. +wannier_plot_supercell = 2 + +begin kpoint_path +L 0.50000 0.50000 0.50000 G 0.00000 0.00000 0.00000 +G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.50000 +X 0.50000 0.00000 0.50000 W 0.50000 0.25000 0.75000 +W 0.50000 0.25000 0.75000 L 0.50000 0.50000 0.50000 +L 0.50000 0.50000 0.50000 K 0.75000 0.37500 0.37500 +K 0.75000 0.37500 0.37500 G 0.00000 0.00000 0.00000 +end kpoint_path + +begin unit_cell_cart +bohr +-5.34 0.00 5.34 + 0.00 5.34 5.34 +-5.34 5.34 0.00 +end unit_cell_cart + +begin atoms_frac +Ga 0.00 0.00 0.00 +As 0.25 0.25 0.25 +end atoms_frac + + +mp_grid = 4 4 4 + +begin kpoints +0.00000 0.00000 0.00000 +0.25000 0.00000 0.00000 +0.50000 0.00000 0.00000 +0.75000 0.00000 0.00000 +0.00000 0.25000 0.00000 +0.25000 0.25000 0.00000 +0.50000 0.25000 0.00000 +0.75000 0.25000 0.00000 +0.00000 0.50000 0.00000 +0.25000 0.50000 0.00000 +0.50000 0.50000 0.00000 +0.75000 0.50000 0.00000 +0.00000 0.75000 0.00000 +0.25000 0.75000 0.00000 +0.50000 0.75000 0.00000 +0.75000 0.75000 0.00000 +0.00000 0.00000 0.25000 +0.25000 0.00000 0.25000 +0.50000 0.00000 0.25000 +0.75000 0.00000 0.25000 +0.00000 0.25000 0.25000 +0.25000 0.25000 0.25000 +0.50000 0.25000 0.25000 +0.75000 0.25000 0.25000 +0.00000 0.50000 0.25000 +0.25000 0.50000 0.25000 +0.50000 0.50000 0.25000 +0.75000 0.50000 0.25000 +0.00000 0.75000 0.25000 +0.25000 0.75000 0.25000 +0.50000 0.75000 0.25000 +0.75000 0.75000 0.25000 +0.00000 0.00000 0.50000 +0.25000 0.00000 0.50000 +0.50000 0.00000 0.50000 +0.75000 0.00000 0.50000 +0.00000 0.25000 0.50000 +0.25000 0.25000 0.50000 +0.50000 0.25000 0.50000 +0.75000 0.25000 0.50000 +0.00000 0.50000 0.50000 +0.25000 0.50000 0.50000 +0.50000 0.50000 0.50000 +0.75000 0.50000 0.50000 +0.00000 0.75000 0.50000 +0.25000 0.75000 0.50000 +0.50000 0.75000 0.50000 +0.75000 0.75000 0.50000 +0.00000 0.00000 0.75000 +0.25000 0.00000 0.75000 +0.50000 0.00000 0.75000 +0.75000 0.00000 0.75000 +0.00000 0.25000 0.75000 +0.25000 0.25000 0.75000 +0.50000 0.25000 0.75000 +0.75000 0.25000 0.75000 +0.00000 0.50000 0.75000 +0.25000 0.50000 0.75000 +0.50000 0.50000 0.75000 +0.75000 0.50000 0.75000 +0.00000 0.75000 0.75000 +0.25000 0.75000 0.75000 +0.50000 0.75000 0.75000 +0.75000 0.75000 0.75000 +end kpoints diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_p/README b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_p/README new file mode 100644 index 0000000..b1c7db0 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_p/README @@ -0,0 +1,55 @@ +# symmetry-adapted mode: three p-like Wannier functions centered at Ga + + + +1. Set num_wann and fill out the projection part in GaAs.win. + + + +2. Modify GaAs.win to turn on symmetry-adapted mode. + + Uncomment the following two lines in GaAs.win + + "!site_symmetry = .true." + "!symmetrize_eps= 1d-9 " + + + +3. Modify GaAs.pw2wan.in to turn on symmetry-adapted mode. + + Set write_dmn to .true. + + + +4. Run wannier90 to generate a list of the required overlaps (written into the GaAs.nnkp). + + wannier90.x -pp GaAs + + + +5. Run pw2wannier90 to generate GaAs.amn, GaAs.mmn, GaAs.dmn, and GaAs.eig files (additionally GaAs.sym file is also created). + + pw2wannier90.x < GaAs.pw2wan.in > GaAs.pw2wan.out + + + +6. Run wannier90 to construct SAWFs. + + wannier90.x GaAs + + + +7. Compare the results with those in Figure 1 and Table I in "R. Sakuma, Phys. Rev. B 87, 235109 (2013)". + + See also ref directory, in which one can find the input files (GaAs.win and GaAs.pw2wan.in) and an output file (GaAs.wout) + + Band plot: + gnuplot + load "GaAs_band.gnu" + replot "../DFT_band.dat" w l lt -1, "GaAs_band.dat" lt 1 + + +8. Plot the SAWFs using xcrysden. + + xcrysden --xsf GaAs_0000*.xsf + diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_p/ref/GaAs.pw2wan.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_p/ref/GaAs.pw2wan.in new file mode 100644 index 0000000..2507800 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_p/ref/GaAs.pw2wan.in @@ -0,0 +1,7 @@ +&inputpp + outdir='../work/' + prefix='GaAs', + seedname = 'GaAs' + write_unk = .true. + write_dmn = .true. ! additional input for symmetry-adapted mode +/ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_p/ref/GaAs.win b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_p/ref/GaAs.win new file mode 100644 index 0000000..2c3dc3e --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_p/ref/GaAs.win @@ -0,0 +1,112 @@ +num_bands = 4 +num_wann = 3 +num_iter = 500 +num_print_cycles = 50 + +exclude_bands= 1-5, 10-13 + +!=========== additional input for symmetry-adapted mode +site_symmetry = .true. +symmetrize_eps= 1d-9 +!=========== + +begin projections +f=0.00,0.00,0.00 : p +end projections + +write_hr = .true. +bands_plot = .true. + +wannier_plot = .true. +wannier_plot_supercell = 2 + +begin kpoint_path +L 0.50000 0.50000 0.50000 G 0.00000 0.00000 0.00000 +G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.50000 +X 0.50000 0.00000 0.50000 W 0.50000 0.25000 0.75000 +W 0.50000 0.25000 0.75000 L 0.50000 0.50000 0.50000 +L 0.50000 0.50000 0.50000 K 0.75000 0.37500 0.37500 +K 0.75000 0.37500 0.37500 G 0.00000 0.00000 0.00000 +end kpoint_path + +begin unit_cell_cart +bohr +-5.34 0.00 5.34 + 0.00 5.34 5.34 +-5.34 5.34 0.00 +end unit_cell_cart + +begin atoms_frac +Ga 0.00 0.00 0.00 +As 0.25 0.25 0.25 +end atoms_frac + + +mp_grid = 4 4 4 + +begin kpoints +0.00000 0.00000 0.00000 +0.25000 0.00000 0.00000 +0.50000 0.00000 0.00000 +0.75000 0.00000 0.00000 +0.00000 0.25000 0.00000 +0.25000 0.25000 0.00000 +0.50000 0.25000 0.00000 +0.75000 0.25000 0.00000 +0.00000 0.50000 0.00000 +0.25000 0.50000 0.00000 +0.50000 0.50000 0.00000 +0.75000 0.50000 0.00000 +0.00000 0.75000 0.00000 +0.25000 0.75000 0.00000 +0.50000 0.75000 0.00000 +0.75000 0.75000 0.00000 +0.00000 0.00000 0.25000 +0.25000 0.00000 0.25000 +0.50000 0.00000 0.25000 +0.75000 0.00000 0.25000 +0.00000 0.25000 0.25000 +0.25000 0.25000 0.25000 +0.50000 0.25000 0.25000 +0.75000 0.25000 0.25000 +0.00000 0.50000 0.25000 +0.25000 0.50000 0.25000 +0.50000 0.50000 0.25000 +0.75000 0.50000 0.25000 +0.00000 0.75000 0.25000 +0.25000 0.75000 0.25000 +0.50000 0.75000 0.25000 +0.75000 0.75000 0.25000 +0.00000 0.00000 0.50000 +0.25000 0.00000 0.50000 +0.50000 0.00000 0.50000 +0.75000 0.00000 0.50000 +0.00000 0.25000 0.50000 +0.25000 0.25000 0.50000 +0.50000 0.25000 0.50000 +0.75000 0.25000 0.50000 +0.00000 0.50000 0.50000 +0.25000 0.50000 0.50000 +0.50000 0.50000 0.50000 +0.75000 0.50000 0.50000 +0.00000 0.75000 0.50000 +0.25000 0.75000 0.50000 +0.50000 0.75000 0.50000 +0.75000 0.75000 0.50000 +0.00000 0.00000 0.75000 +0.25000 0.00000 0.75000 +0.50000 0.00000 0.75000 +0.75000 0.00000 0.75000 +0.00000 0.25000 0.75000 +0.25000 0.25000 0.75000 +0.50000 0.25000 0.75000 +0.75000 0.25000 0.75000 +0.00000 0.50000 0.75000 +0.25000 0.50000 0.75000 +0.50000 0.50000 0.75000 +0.75000 0.50000 0.75000 +0.00000 0.75000 0.75000 +0.25000 0.75000 0.75000 +0.50000 0.75000 0.75000 +0.75000 0.75000 0.75000 +end kpoints diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_p/ref/GaAs.wout b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_p/ref/GaAs.wout new file mode 100644 index 0000000..da7e87d --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_p/ref/GaAs.wout @@ -0,0 +1,545 @@ + + +---------------------------------------------------+ + | | + | WANNIER90 | + | | + +---------------------------------------------------+ + | | + | Welcome to the Maximally-Localized | + | Generalized Wannier Functions code | + | http://www.wannier.org | + | | + | | + | Wannier90 Developer Group: | + | Giovanni Pizzi (EPFL) | + | Valerio Vitale (Cambridge) | + | David Vanderbilt (Rutgers University) | + | Nicola Marzari (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | Arash A. Mostofi (Imperial College London) | + | Jonathan R. Yates (University of Oxford) | + | | + | For the full list of Wannier90 3.x authors, | + | please check the code documentation and the | + | README on the GitHub page of the code | + | | + | | + | Please cite | + | | + | [ref] "Wannier90 as a community code: | + | new features and applications", | + | G. Pizzi et al., J. Phys. Cond. Matt. 32, | + | 165902 (2020). | + | http://doi.org/10.1088/1361-648X/ab51ff | + | | + | in any publications arising from the use of | + | this code. For the method please cite | + | | + | [ref] "Maximally Localized Generalised Wannier | + | Functions for Composite Energy Bands" | + | N. Marzari and D. Vanderbilt | + | Phys. Rev. B 56 12847 (1997) | + | | + | [ref] "Maximally Localized Wannier Functions | + | for Entangled Energy Bands" | + | I. Souza, N. Marzari and D. Vanderbilt | + | Phys. Rev. B 65 035109 (2001) | + | | + | | + | Copyright (c) 1996-2020 | + | The Wannier90 Developer Group and | + | individual contributors | + | | + | Release: 3.1.0 5th March 2020 | + | | + | This program is free software; you can | + | redistribute it and/or modify it under the terms | + | of the GNU General Public License as published by | + | the Free Software Foundation; either version 2 of | + | the License, or (at your option) any later version| + | | + | This program is distributed in the hope that it | + | will be useful, but WITHOUT ANY WARRANTY; without | + | even the implied warranty of MERCHANTABILITY or | + | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | + | General Public License for more details. | + | | + | You should have received a copy of the GNU General| + | Public License along with this program; if not, | + | write to the Free Software Foundation, Inc., | + | 675 Mass Ave, Cambridge, MA 02139, USA. | + | | + +---------------------------------------------------+ + | Execution started on 1May2022 at 09:24:55 | + +---------------------------------------------------+ + + ****************************************************************************** + * -> Using CODATA 2006 constant values * + * (http://physics.nist.gov/cuu/Constants/index.html) * + * -> Using Bohr value from CODATA * + ****************************************************************************** + + + Running in serial (with parallel executable) + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 -2.825806 0.000000 2.825806 + a_2 0.000000 2.825806 2.825806 + a_3 -2.825806 2.825806 0.000000 + + Unit Cell Volume: 45.12915 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 -1.111751 -1.111751 1.111751 + b_2 1.111751 1.111751 1.111751 + b_3 -1.111751 1.111751 -1.111751 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | Ga 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + | As 1 0.25000 0.25000 0.25000 | -1.41290 1.41290 1.41290 | + *----------------------------------------------------------------------------* + ------------ + K-POINT GRID + ------------ + + Grid size = 4 x 4 x 4 Total points = 64 + + + *---------------------------------- MAIN ------------------------------------* + | Number of Wannier Functions : 3 | + | Number of Objective Wannier Functions : 3 | + | Number of input Bloch states : 4 | + | Output verbosity (1=low, 5=high) : 1 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + | Post-processing setup (write *.nnkp) : F | + | Using Gamma-only branch of algorithms : F | + | Using symmetry-adapted WF mode : T | + | Tolerance for symmetry condition on U : 0.100E-08 | + | Wavefunction (UNK) file-type : unformatted | + | Wavefunction spin channel : up | + *----------------------------------------------------------------------------* + *------------------------------- WANNIERISE ---------------------------------* + | Total number of iterations : 500 | + | Number of CG steps before reset : 5 | + | Trial step length for line search : 2.000 | + | Convergence tolerence : 0.100E-09 | + | Convergence window : -1 | + | Iterations between writing output : 50 | + | Iterations between backing up to disk : 100 | + | Write r^2_nm to file : F | + | Write xyz WF centres to file : F | + | Write on-site energies <0n|H|0n> to file : F | + | Use guiding centre to control phases : F | + | Use phases for initial projections : F | + *----------------------------------------------------------------------------* + *------------------------------- DISENTANGLE --------------------------------* + | Using band disentanglement : T | + | Total number of iterations : 200 | + | Mixing ratio : 0.500 | + | Convergence tolerence : 1.000E-10 | + | Convergence window : 3 | + *----------------------------------------------------------------------------* + *-------------------------------- PLOTTING ----------------------------------* + | Plotting Wannier functions : T | + | Size of supercell for plotting : 2x 2x 2 | + | Plotting mode (molecule or crystal) : crystal | + | Plotting format : xcrysden | + *----------------------------------------------------------------------------* + | Plotting interpolated bandstructure : T | + | Number of K-path sections : 6 | + | Divisions along first K-path section : 100 | + | Output format : gnuplot | + | Output mode : s-k | + *----------------------------------------------------------------------------* + | K-space path sections: | + | From: L 0.500 0.500 0.500 To: G 0.000 0.000 0.000 | + | From: G 0.000 0.000 0.000 To: X 0.500 0.000 0.500 | + | From: X 0.500 0.000 0.500 To: W 0.500 0.250 0.750 | + | From: W 0.500 0.250 0.750 To: L 0.500 0.500 0.500 | + | From: L 0.500 0.500 0.500 To: K 0.750 0.375 0.375 | + | From: K 0.750 0.375 0.375 To: G 0.000 0.000 0.000 | + *----------------------------------------------------------------------------* + | Plotting Hamiltonian in WF basis : T | + *----------------------------------------------------------------------------* + Time to read parameters 0.011 (sec) + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 0.481402 8 | + | 2 0.555875 6 | + | 3 0.786127 12 | + | 4 0.921815 24 | + | 5 0.962805 8 | + | 6 1.111751 6 | + | 7 1.211502 24 | + | 8 1.242975 24 | + | 9 1.361611 24 | + | 10 1.444207 32 | + | 11 1.572253 12 | + | 12 1.644302 48 | + | 13 1.667626 30 | + | 14 1.757832 24 | + | 15 1.822560 24 | + | 16 1.843630 24 | + | 17 1.925609 8 | + | 18 1.984872 48 | + | 19 2.004237 24 | + | 20 2.079895 48 | + | 21 2.134880 72 | + | 22 2.223502 6 | + | 23 2.275018 24 | + | 24 2.291933 48 | + | 25 2.358380 36 | + | 26 2.407011 56 | + | 27 2.423005 24 | + | 28 2.485951 24 | + | 29 2.532133 72 | + | 30 2.547341 48 | + | 31 2.607287 24 | + | 32 2.651357 48 | + | 33 2.723222 24 | + | 34 2.765445 72 | + | 35 2.779377 30 | + | 36 2.834420 72 | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | The following shells are used: 1 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 8 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 -0.277938 -0.277938 0.277938 1.618136 | + | 2 0.277938 0.277938 0.277938 1.618136 | + | 3 -0.277938 0.277938 -0.277938 1.618136 | + | 4 -0.277938 0.277938 0.277938 1.618136 | + | 5 0.277938 -0.277938 0.277938 1.618136 | + | 6 -0.277938 -0.277938 -0.277938 1.618136 | + | 7 0.277938 0.277938 -0.277938 1.618136 | + | 8 0.277938 -0.277938 -0.277938 1.618136 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 -0.277938 -0.277938 0.277938 | + | 2 0.277938 0.277938 0.277938 | + | 3 -0.277938 0.277938 -0.277938 | + | 4 -0.277938 0.277938 0.277938 | + +----------------------------------------------------------------------------+ + + Time to get kmesh 0.034 (sec) + *============================================================================* + | MEMORY ESTIMATE | + | Maximum RAM allocated during each phase of the calculation | + *============================================================================* + | Disentanglement 0.26 Mb | + | Wannierise: 0.27 Mb | + | plot_wannier: 0.27 Mb | + *----------------------------------------------------------------------------* + + Starting a new Wannier90 calculation ... + + + Reading overlaps from GaAs.mmn : Created on 1May2022 at 9:24:53 + + Reading projections from GaAs.amn : Created on 1May2022 at 9:24:47 + + Time to read overlaps 0.018 (sec) + + *------------------------------- DISENTANGLE --------------------------------* + +----------------------------------------------------------------------------+ + | Energy Windows | + | --------------- | + | Outer: -5.10917 to 7.63177 (eV) | + | No frozen states were specified | + +----------------------------------------------------------------------------+ + Number of target bands to extract: 3 + + Unitarised projection of Wannier functions + ------------------------------------------ + A_mn = --> S = A.A^+ --> U = S^-1/2.A + In dis_project... done + No inner window (linner = F) + + Extraction of optimally-connected subspace + ------------------------------------------ + +---------------------------------------------------------------------+<-- DIS + | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS + +---------------------------------------------------------------------+<-- DIS + 1 8.13741234 7.95748031 2.261E-02 0.00 <-- DIS + 2 8.04363075 7.93143464 1.415E-02 0.00 <-- DIS + 3 7.98556674 7.91775496 8.565E-03 0.00 <-- DIS + 4 7.95058342 7.91022807 5.102E-03 0.00 <-- DIS + 5 7.92980362 7.90600531 3.010E-03 0.01 <-- DIS + 6 7.91756138 7.90358872 1.768E-03 0.01 <-- DIS + 7 7.91037536 7.90217521 1.038E-03 0.01 <-- DIS + 8 7.90615628 7.90132810 6.111E-04 0.01 <-- DIS + 9 7.90366939 7.90080679 3.623E-04 0.01 <-- DIS + 10 7.90219232 7.90047692 2.171E-04 0.01 <-- DIS + 11 7.90130501 7.90026225 1.320E-04 0.02 <-- DIS + 12 7.90076395 7.90011872 8.167E-05 0.02 <-- DIS + 13 7.90042793 7.90002038 5.159E-05 0.02 <-- DIS + 14 7.90021480 7.89995152 3.333E-05 0.02 <-- DIS + 15 7.90007652 7.89990244 2.204E-05 0.02 <-- DIS + 16 7.89998469 7.89986694 1.491E-05 0.02 <-- DIS + 17 7.89992232 7.89984097 1.030E-05 0.02 <-- DIS + 18 7.89987907 7.89982180 7.250E-06 0.03 <-- DIS + 19 7.89984852 7.89980755 5.186E-06 0.03 <-- DIS + 20 7.89982661 7.89979692 3.759E-06 0.03 <-- DIS + 21 7.89981070 7.89978895 2.753E-06 0.03 <-- DIS + 22 7.89979902 7.89978295 2.034E-06 0.03 <-- DIS + 23 7.89979038 7.89977844 1.511E-06 0.03 <-- DIS + 24 7.89978396 7.89977504 1.129E-06 0.03 <-- DIS + 25 7.89977916 7.89977247 8.458E-07 0.04 <-- DIS + 26 7.89977556 7.89977053 6.356E-07 0.04 <-- DIS + 27 7.89977285 7.89976907 4.785E-07 0.04 <-- DIS + 28 7.89977081 7.89976796 3.608E-07 0.04 <-- DIS + 29 7.89976927 7.89976712 2.723E-07 0.04 <-- DIS + 30 7.89976811 7.89976649 2.057E-07 0.04 <-- DIS + 31 7.89976724 7.89976601 1.554E-07 0.04 <-- DIS + 32 7.89976657 7.89976565 1.175E-07 0.05 <-- DIS + 33 7.89976607 7.89976537 8.886E-08 0.05 <-- DIS + 34 7.89976569 7.89976516 6.726E-08 0.05 <-- DIS + 35 7.89976541 7.89976501 5.089E-08 0.05 <-- DIS + 36 7.89976519 7.89976489 3.851E-08 0.05 <-- DIS + 37 7.89976503 7.89976480 2.914E-08 0.05 <-- DIS + 38 7.89976490 7.89976473 2.205E-08 0.05 <-- DIS + 39 7.89976481 7.89976468 1.668E-08 0.06 <-- DIS + 40 7.89976474 7.89976464 1.262E-08 0.06 <-- DIS + 41 7.89976468 7.89976461 9.560E-09 0.06 <-- DIS + 42 7.89976464 7.89976459 7.235E-09 0.06 <-- DIS + 43 7.89976461 7.89976457 5.474E-09 0.06 <-- DIS + 44 7.89976459 7.89976456 4.140E-09 0.06 <-- DIS + 45 7.89976457 7.89976455 3.132E-09 0.06 <-- DIS + 46 7.89976456 7.89976454 2.360E-09 0.07 <-- DIS + 47 7.89976455 7.89976453 1.785E-09 0.07 <-- DIS + 48 7.89976454 7.89976453 1.349E-09 0.07 <-- DIS + 49 7.89976453 7.89976453 1.021E-09 0.07 <-- DIS + 50 7.89976453 7.89976452 7.713E-10 0.07 <-- DIS + 51 7.89976453 7.89976452 5.833E-10 0.07 <-- DIS + 52 7.89976452 7.89976452 4.420E-10 0.07 <-- DIS + 53 7.89976452 7.89976452 3.342E-10 0.08 <-- DIS + 54 7.89976452 7.89976452 2.535E-10 0.08 <-- DIS + 55 7.89976452 7.89976452 1.925E-10 0.08 <-- DIS + 56 7.89976452 7.89976452 1.463E-10 0.08 <-- DIS + 57 7.89976452 7.89976452 1.112E-10 0.08 <-- DIS + 58 7.89976452 7.89976452 8.457E-11 0.08 <-- DIS + 59 7.89976452 7.89976452 6.561E-11 0.08 <-- DIS + 60 7.89976452 7.89976452 4.978E-11 0.08 <-- DIS + + <<< Delta < 1.000E-10 over 3 iterations >>> + <<< Disentanglement convergence criteria satisfied >>> + + Final Omega_I 7.89976452 (Ang^2) + + +----------------------------------------------------------------------------+ + + Time to disentangle bands 0.088 (sec) + + Writing checkpoint file GaAs.chk... done + + + *------------------------------- WANNIERISE ---------------------------------* + +--------------------------------------------------------------------+<-- CONV + | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV + +--------------------------------------------------------------------+<-- CONV + + ------------------------------------------------------------------------------ + Initial State + WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 4.10279582 + WF centre and spread 2 ( -0.000000, -0.000000, -0.000000 ) 4.10279585 + WF centre and spread 3 ( -0.000000, 0.000000, 0.000000 ) 4.10279586 + Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 12.30838752 + + 0 0.123E+02 0.0000000000 12.3083875238 0.09 <-- CONV + O_D= 0.2730626 O_OD= 4.1355604 O_TOT= 12.3083875 <-- SPRD + ------------------------------------------------------------------------------ + Cycle: 1 + WF centre and spread 1 ( -0.000000, 0.000000, 0.000000 ) 3.96976739 + WF centre and spread 2 ( -0.000000, -0.000000, -0.000000 ) 3.96976742 + WF centre and spread 3 ( 0.000000, 0.000000, 0.000000 ) 3.96976743 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 11.90930223 + + 1 -0.399E+00 1.7321755166 11.9093022334 0.09 <-- CONV + O_D= 0.1936831 O_OD= 3.8158546 O_TOT= 11.9093022 <-- SPRD + Delta: O_D= -0.7937949E-01 O_OD= -0.3197058E+00 O_TOT= -0.3990853E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 50 + WF centre and spread 1 ( -0.000000, 0.000000, 0.000000 ) 3.87447623 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 3.87447625 + WF centre and spread 3 ( 0.000000, 0.000000, -0.000000 ) 3.87447627 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 11.62342874 + + 50 -0.711E-14 0.0000000030 11.6234287444 0.16 <-- CONV + O_D= 0.1071296 O_OD= 3.6165346 O_TOT= 11.6234287 <-- SPRD + Delta: O_D= 0.1915051E-11 O_OD= -0.1921574E-11 O_TOT= -0.7105427E-14 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 100 + WF centre and spread 1 ( -0.000000, 0.000000, 0.000000 ) 3.87447623 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 3.87447625 + WF centre and spread 3 ( 0.000000, 0.000000, -0.000000 ) 3.87447627 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 11.62342874 + + 100 -0.178E-14 0.0000000017 11.6234287444 0.24 <-- CONV + O_D= 0.1071296 O_OD= 3.6165346 O_TOT= 11.6234287 <-- SPRD + Delta: O_D= 0.1387779E-16 O_OD= -0.4440892E-15 O_TOT= -0.1776357E-14 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 150 + WF centre and spread 1 ( -0.000000, 0.000000, 0.000000 ) 3.87447623 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 3.87447625 + WF centre and spread 3 ( 0.000000, 0.000000, -0.000000 ) 3.87447627 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 11.62342874 + + 150 -0.533E-14 0.0000000007 11.6234287444 0.32 <-- CONV + O_D= 0.1071296 O_OD= 3.6165346 O_TOT= 11.6234287 <-- SPRD + Delta: O_D= 0.1110223E-15 O_OD= -0.3996803E-14 O_TOT= -0.5329071E-14 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 200 + WF centre and spread 1 ( -0.000000, 0.000000, 0.000000 ) 3.87447623 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 3.87447625 + WF centre and spread 3 ( 0.000000, 0.000000, -0.000000 ) 3.87447627 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 11.62342874 + + 200 0.000E+00 0.0000000004 11.6234287444 0.41 <-- CONV + O_D= 0.1071296 O_OD= 3.6165346 O_TOT= 11.6234287 <-- SPRD + Delta: O_D= 0.5551115E-16 O_OD= 0.8881784E-15 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 250 + WF centre and spread 1 ( -0.000000, 0.000000, 0.000000 ) 3.87447623 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 3.87447625 + WF centre and spread 3 ( 0.000000, 0.000000, -0.000000 ) 3.87447627 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 11.62342874 + + 250 0.000E+00 0.0000000002 11.6234287444 0.49 <-- CONV + O_D= 0.1071296 O_OD= 3.6165346 O_TOT= 11.6234287 <-- SPRD + Delta: O_D= 0.1387779E-15 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 300 + WF centre and spread 1 ( -0.000000, 0.000000, 0.000000 ) 3.87447623 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 3.87447625 + WF centre and spread 3 ( 0.000000, 0.000000, -0.000000 ) 3.87447627 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 11.62342874 + + 300 0.000E+00 0.0000000001 11.6234287444 0.57 <-- CONV + O_D= 0.1071296 O_OD= 3.6165346 O_TOT= 11.6234287 <-- SPRD + Delta: O_D= 0.1249001E-15 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 350 + WF centre and spread 1 ( -0.000000, 0.000000, 0.000000 ) 3.87447623 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 3.87447625 + WF centre and spread 3 ( 0.000000, 0.000000, -0.000000 ) 3.87447627 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 11.62342874 + + 350 0.000E+00 0.0000000001 11.6234287444 0.65 <-- CONV + O_D= 0.1071296 O_OD= 3.6165346 O_TOT= 11.6234287 <-- SPRD + Delta: O_D= 0.1665335E-15 O_OD= -0.1332268E-14 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 400 + WF centre and spread 1 ( -0.000000, 0.000000, 0.000000 ) 3.87447623 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 3.87447625 + WF centre and spread 3 ( 0.000000, 0.000000, -0.000000 ) 3.87447627 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 11.62342874 + + 400 0.355E-14 0.0000000001 11.6234287444 0.73 <-- CONV + O_D= 0.1071296 O_OD= 3.6165346 O_TOT= 11.6234287 <-- SPRD + Delta: O_D= 0.1110223E-15 O_OD= 0.3108624E-14 O_TOT= 0.3552714E-14 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 450 + WF centre and spread 1 ( -0.000000, 0.000000, 0.000000 ) 3.87447623 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 3.87447625 + WF centre and spread 3 ( 0.000000, 0.000000, -0.000000 ) 3.87447627 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 11.62342874 + + 450 -0.533E-14 0.0000000001 11.6234287444 0.81 <-- CONV + O_D= 0.1071296 O_OD= 3.6165346 O_TOT= 11.6234287 <-- SPRD + Delta: O_D= 0.2081668E-15 O_OD= -0.4440892E-14 O_TOT= -0.5329071E-14 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 500 + WF centre and spread 1 ( -0.000000, 0.000000, 0.000000 ) 3.87447623 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 3.87447625 + WF centre and spread 3 ( 0.000000, 0.000000, -0.000000 ) 3.87447627 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 11.62342874 + + 500 -0.355E-14 0.0000000000 11.6234287444 0.90 <-- CONV + O_D= 0.1071296 O_OD= 3.6165346 O_TOT= 11.6234287 <-- SPRD + Delta: O_D= 0.5551115E-16 O_OD= -0.3552714E-14 O_TOT= -0.3552714E-14 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Final State + WF centre and spread 1 ( -0.000000, 0.000000, 0.000000 ) 3.87447623 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 3.87447625 + WF centre and spread 3 ( 0.000000, 0.000000, -0.000000 ) 3.87447627 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 11.62342874 + + Spreads (Ang^2) Omega I = 7.899764517 + ================ Omega D = 0.107129623 + Omega OD = 3.616534604 + Final Spread (Ang^2) Omega Total = 11.623428744 + ------------------------------------------------------------------------------ + Time for wannierise 0.809 (sec) + + Writing checkpoint file GaAs.chk... done + + *---------------------------------------------------------------------------* + | PLOTTING | + *---------------------------------------------------------------------------* + + + Calculating interpolated band-structure + + Time to calculate interpolated band structure 0.041 (sec) + + Wannier Function Num: 1 Maximum Im/Re Ratio = 0.000034 + Wannier Function Num: 2 Maximum Im/Re Ratio = 0.000037 + Wannier Function Num: 3 Maximum Im/Re Ratio = 0.000096 + + Time for plotting 2.099 (sec) + Total Execution Time 3.059 (sec) + + *===========================================================================* + | TIMING INFORMATION | + *===========================================================================* + | Tag Ncalls Time (s)| + |---------------------------------------------------------------------------| + |kmesh: get : 1 0.034| + |overlap: allocate : 1 0.000| + |overlap: read : 1 0.012| + |dis: main : 1 0.088| + |wann: main : 1 0.809| + |plot: main : 1 2.099| + *---------------------------------------------------------------------------* + + All done: wannier90 exiting diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_s/GaAs.pw2wan.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_s/GaAs.pw2wan.in new file mode 100644 index 0000000..1f16a0d --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_s/GaAs.pw2wan.in @@ -0,0 +1,7 @@ +&inputpp + outdir='../work/' + prefix='GaAs', + seedname = 'GaAs' + write_unk = .true. + write_dmn = .false. ! additional input for symmetry-adapted mode +/ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_s/GaAs.win b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_s/GaAs.win new file mode 100644 index 0000000..e70a70c --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_s/GaAs.win @@ -0,0 +1,111 @@ +num_bands = 4 +num_wann = +num_iter = 500 +num_print_cycles = 50 + +exclude_bands= 1-5, 10-13 + +!=========== additional input for symmetry-adapted mode +!site_symmetry = .true. +!symmetrize_eps= 1d-9 +!=========== + +begin projections +end projections + +write_hr = .true. +bands_plot = .true. + +wannier_plot = .true. +wannier_plot_supercell = 2 + +begin kpoint_path +L 0.50000 0.50000 0.50000 G 0.00000 0.00000 0.00000 +G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.50000 +X 0.50000 0.00000 0.50000 W 0.50000 0.25000 0.75000 +W 0.50000 0.25000 0.75000 L 0.50000 0.50000 0.50000 +L 0.50000 0.50000 0.50000 K 0.75000 0.37500 0.37500 +K 0.75000 0.37500 0.37500 G 0.00000 0.00000 0.00000 +end kpoint_path + +begin unit_cell_cart +bohr +-5.34 0.00 5.34 + 0.00 5.34 5.34 +-5.34 5.34 0.00 +end unit_cell_cart + +begin atoms_frac +Ga 0.00 0.00 0.00 +As 0.25 0.25 0.25 +end atoms_frac + + +mp_grid = 4 4 4 + +begin kpoints +0.00000 0.00000 0.00000 +0.25000 0.00000 0.00000 +0.50000 0.00000 0.00000 +0.75000 0.00000 0.00000 +0.00000 0.25000 0.00000 +0.25000 0.25000 0.00000 +0.50000 0.25000 0.00000 +0.75000 0.25000 0.00000 +0.00000 0.50000 0.00000 +0.25000 0.50000 0.00000 +0.50000 0.50000 0.00000 +0.75000 0.50000 0.00000 +0.00000 0.75000 0.00000 +0.25000 0.75000 0.00000 +0.50000 0.75000 0.00000 +0.75000 0.75000 0.00000 +0.00000 0.00000 0.25000 +0.25000 0.00000 0.25000 +0.50000 0.00000 0.25000 +0.75000 0.00000 0.25000 +0.00000 0.25000 0.25000 +0.25000 0.25000 0.25000 +0.50000 0.25000 0.25000 +0.75000 0.25000 0.25000 +0.00000 0.50000 0.25000 +0.25000 0.50000 0.25000 +0.50000 0.50000 0.25000 +0.75000 0.50000 0.25000 +0.00000 0.75000 0.25000 +0.25000 0.75000 0.25000 +0.50000 0.75000 0.25000 +0.75000 0.75000 0.25000 +0.00000 0.00000 0.50000 +0.25000 0.00000 0.50000 +0.50000 0.00000 0.50000 +0.75000 0.00000 0.50000 +0.00000 0.25000 0.50000 +0.25000 0.25000 0.50000 +0.50000 0.25000 0.50000 +0.75000 0.25000 0.50000 +0.00000 0.50000 0.50000 +0.25000 0.50000 0.50000 +0.50000 0.50000 0.50000 +0.75000 0.50000 0.50000 +0.00000 0.75000 0.50000 +0.25000 0.75000 0.50000 +0.50000 0.75000 0.50000 +0.75000 0.75000 0.50000 +0.00000 0.00000 0.75000 +0.25000 0.00000 0.75000 +0.50000 0.00000 0.75000 +0.75000 0.00000 0.75000 +0.00000 0.25000 0.75000 +0.25000 0.25000 0.75000 +0.50000 0.25000 0.75000 +0.75000 0.25000 0.75000 +0.00000 0.50000 0.75000 +0.25000 0.50000 0.75000 +0.50000 0.50000 0.75000 +0.75000 0.50000 0.75000 +0.00000 0.75000 0.75000 +0.25000 0.75000 0.75000 +0.50000 0.75000 0.75000 +0.75000 0.75000 0.75000 +end kpoints diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_s/README b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_s/README new file mode 100644 index 0000000..d5891f0 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_s/README @@ -0,0 +1,55 @@ +# symmetry-adapted mode: one s-like Wannier function centered at Ga + + + +1. Set num_wann and fill out the projection part in GaAs.win. + + + +2. Modify GaAs.win to turn on symmetry-adapted mode. + + Uncomment the following two lines in GaAs.win + + "!site_symmetry = .true." + "!symmetrize_eps= 1d-9 " + + + +3. Modify GaAs.pw2wan.in to turn on symmetry-adapted mode. + + Set write_dmn to .true. + + + +4. Run wannier90 to generate a list of the required overlaps (written into the GaAs.nnkp). + + wannier90.x -pp GaAs + + + +5. Run pw2wannier90 to generate GaAs.amn, GaAs.mmn, GaAs.dmn, and GaAs.eig files (additionally GaAs.sym file is also created). + + pw2wannier90.x < GaAs.pw2wan.in > GaAs.pw2wan.out + + + +6. Run wannier90 to construct SAWF. + + wannier90.x GaAs + + + +7. Compare the results with those in Figure 1 and Table I in "R. Sakuma, Phys. Rev. B 87, 235109 (2013)". + + See also ref directory, in which one can find the input files (GaAs.win and GaAs.pw2wan.in) and an output file (GaAs.wout) + + Band plot: + gnuplot + load "GaAs_band.gnu" + replot "../DFT_band.dat" w l lt -1, "GaAs_band.dat" lt 1 + + +8. Plot the SAWF using xcrysden. + + xcrysden --xsf GaAs_00001.xsf + diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_s/ref/GaAs.pw2wan.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_s/ref/GaAs.pw2wan.in new file mode 100644 index 0000000..2507800 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_s/ref/GaAs.pw2wan.in @@ -0,0 +1,7 @@ +&inputpp + outdir='../work/' + prefix='GaAs', + seedname = 'GaAs' + write_unk = .true. + write_dmn = .true. ! additional input for symmetry-adapted mode +/ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_s/ref/GaAs.win b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_s/ref/GaAs.win new file mode 100644 index 0000000..e318fe6 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_s/ref/GaAs.win @@ -0,0 +1,112 @@ +num_bands = 4 +num_wann = 1 +num_iter = 500 +num_print_cycles = 50 + +exclude_bands= 1-5, 10-13 + +!=========== additional input for symmetry-adapted mode +site_symmetry = .true. +symmetrize_eps= 1d-9 +!=========== + +begin projections +f=0.00,0.00,0.00 : s +end projections + +write_hr = .true. +bands_plot = .true. + +wannier_plot = .true. +wannier_plot_supercell = 2 + +begin kpoint_path +L 0.50000 0.50000 0.50000 G 0.00000 0.00000 0.00000 +G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.50000 +X 0.50000 0.00000 0.50000 W 0.50000 0.25000 0.75000 +W 0.50000 0.25000 0.75000 L 0.50000 0.50000 0.50000 +L 0.50000 0.50000 0.50000 K 0.75000 0.37500 0.37500 +K 0.75000 0.37500 0.37500 G 0.00000 0.00000 0.00000 +end kpoint_path + +begin unit_cell_cart +bohr +-5.34 0.00 5.34 + 0.00 5.34 5.34 +-5.34 5.34 0.00 +end unit_cell_cart + +begin atoms_frac +Ga 0.00 0.00 0.00 +As 0.25 0.25 0.25 +end atoms_frac + + +mp_grid = 4 4 4 + +begin kpoints +0.00000 0.00000 0.00000 +0.25000 0.00000 0.00000 +0.50000 0.00000 0.00000 +0.75000 0.00000 0.00000 +0.00000 0.25000 0.00000 +0.25000 0.25000 0.00000 +0.50000 0.25000 0.00000 +0.75000 0.25000 0.00000 +0.00000 0.50000 0.00000 +0.25000 0.50000 0.00000 +0.50000 0.50000 0.00000 +0.75000 0.50000 0.00000 +0.00000 0.75000 0.00000 +0.25000 0.75000 0.00000 +0.50000 0.75000 0.00000 +0.75000 0.75000 0.00000 +0.00000 0.00000 0.25000 +0.25000 0.00000 0.25000 +0.50000 0.00000 0.25000 +0.75000 0.00000 0.25000 +0.00000 0.25000 0.25000 +0.25000 0.25000 0.25000 +0.50000 0.25000 0.25000 +0.75000 0.25000 0.25000 +0.00000 0.50000 0.25000 +0.25000 0.50000 0.25000 +0.50000 0.50000 0.25000 +0.75000 0.50000 0.25000 +0.00000 0.75000 0.25000 +0.25000 0.75000 0.25000 +0.50000 0.75000 0.25000 +0.75000 0.75000 0.25000 +0.00000 0.00000 0.50000 +0.25000 0.00000 0.50000 +0.50000 0.00000 0.50000 +0.75000 0.00000 0.50000 +0.00000 0.25000 0.50000 +0.25000 0.25000 0.50000 +0.50000 0.25000 0.50000 +0.75000 0.25000 0.50000 +0.00000 0.50000 0.50000 +0.25000 0.50000 0.50000 +0.50000 0.50000 0.50000 +0.75000 0.50000 0.50000 +0.00000 0.75000 0.50000 +0.25000 0.75000 0.50000 +0.50000 0.75000 0.50000 +0.75000 0.75000 0.50000 +0.00000 0.00000 0.75000 +0.25000 0.00000 0.75000 +0.50000 0.00000 0.75000 +0.75000 0.00000 0.75000 +0.00000 0.25000 0.75000 +0.25000 0.25000 0.75000 +0.50000 0.25000 0.75000 +0.75000 0.25000 0.75000 +0.00000 0.50000 0.75000 +0.25000 0.50000 0.75000 +0.50000 0.50000 0.75000 +0.75000 0.50000 0.75000 +0.00000 0.75000 0.75000 +0.25000 0.75000 0.75000 +0.50000 0.75000 0.75000 +0.75000 0.75000 0.75000 +end kpoints diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_s/ref/GaAs.wout b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_s/ref/GaAs.wout new file mode 100644 index 0000000..0b9eee5 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_s/ref/GaAs.wout @@ -0,0 +1,521 @@ + + +---------------------------------------------------+ + | | + | WANNIER90 | + | | + +---------------------------------------------------+ + | | + | Welcome to the Maximally-Localized | + | Generalized Wannier Functions code | + | http://www.wannier.org | + | | + | | + | Wannier90 Developer Group: | + | Giovanni Pizzi (EPFL) | + | Valerio Vitale (Cambridge) | + | David Vanderbilt (Rutgers University) | + | Nicola Marzari (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | Arash A. Mostofi (Imperial College London) | + | Jonathan R. Yates (University of Oxford) | + | | + | For the full list of Wannier90 3.x authors, | + | please check the code documentation and the | + | README on the GitHub page of the code | + | | + | | + | Please cite | + | | + | [ref] "Wannier90 as a community code: | + | new features and applications", | + | G. Pizzi et al., J. Phys. Cond. Matt. 32, | + | 165902 (2020). | + | http://doi.org/10.1088/1361-648X/ab51ff | + | | + | in any publications arising from the use of | + | this code. For the method please cite | + | | + | [ref] "Maximally Localized Generalised Wannier | + | Functions for Composite Energy Bands" | + | N. Marzari and D. Vanderbilt | + | Phys. Rev. B 56 12847 (1997) | + | | + | [ref] "Maximally Localized Wannier Functions | + | for Entangled Energy Bands" | + | I. Souza, N. Marzari and D. Vanderbilt | + | Phys. Rev. B 65 035109 (2001) | + | | + | | + | Copyright (c) 1996-2020 | + | The Wannier90 Developer Group and | + | individual contributors | + | | + | Release: 3.1.0 5th March 2020 | + | | + | This program is free software; you can | + | redistribute it and/or modify it under the terms | + | of the GNU General Public License as published by | + | the Free Software Foundation; either version 2 of | + | the License, or (at your option) any later version| + | | + | This program is distributed in the hope that it | + | will be useful, but WITHOUT ANY WARRANTY; without | + | even the implied warranty of MERCHANTABILITY or | + | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | + | General Public License for more details. | + | | + | You should have received a copy of the GNU General| + | Public License along with this program; if not, | + | write to the Free Software Foundation, Inc., | + | 675 Mass Ave, Cambridge, MA 02139, USA. | + | | + +---------------------------------------------------+ + | Execution started on 1May2022 at 09:21:21 | + +---------------------------------------------------+ + + ****************************************************************************** + * -> Using CODATA 2006 constant values * + * (http://physics.nist.gov/cuu/Constants/index.html) * + * -> Using Bohr value from CODATA * + ****************************************************************************** + + + Running in serial (with parallel executable) + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 -2.825806 0.000000 2.825806 + a_2 0.000000 2.825806 2.825806 + a_3 -2.825806 2.825806 0.000000 + + Unit Cell Volume: 45.12915 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 -1.111751 -1.111751 1.111751 + b_2 1.111751 1.111751 1.111751 + b_3 -1.111751 1.111751 -1.111751 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | Ga 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + | As 1 0.25000 0.25000 0.25000 | -1.41290 1.41290 1.41290 | + *----------------------------------------------------------------------------* + ------------ + K-POINT GRID + ------------ + + Grid size = 4 x 4 x 4 Total points = 64 + + + *---------------------------------- MAIN ------------------------------------* + | Number of Wannier Functions : 1 | + | Number of Objective Wannier Functions : 1 | + | Number of input Bloch states : 4 | + | Output verbosity (1=low, 5=high) : 1 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + | Post-processing setup (write *.nnkp) : F | + | Using Gamma-only branch of algorithms : F | + | Using symmetry-adapted WF mode : T | + | Tolerance for symmetry condition on U : 0.100E-08 | + | Wavefunction (UNK) file-type : unformatted | + | Wavefunction spin channel : up | + *----------------------------------------------------------------------------* + *------------------------------- WANNIERISE ---------------------------------* + | Total number of iterations : 500 | + | Number of CG steps before reset : 5 | + | Trial step length for line search : 2.000 | + | Convergence tolerence : 0.100E-09 | + | Convergence window : -1 | + | Iterations between writing output : 50 | + | Iterations between backing up to disk : 100 | + | Write r^2_nm to file : F | + | Write xyz WF centres to file : F | + | Write on-site energies <0n|H|0n> to file : F | + | Use guiding centre to control phases : F | + | Use phases for initial projections : F | + *----------------------------------------------------------------------------* + *------------------------------- DISENTANGLE --------------------------------* + | Using band disentanglement : T | + | Total number of iterations : 200 | + | Mixing ratio : 0.500 | + | Convergence tolerence : 1.000E-10 | + | Convergence window : 3 | + *----------------------------------------------------------------------------* + *-------------------------------- PLOTTING ----------------------------------* + | Plotting Wannier functions : T | + | Size of supercell for plotting : 2x 2x 2 | + | Plotting mode (molecule or crystal) : crystal | + | Plotting format : xcrysden | + *----------------------------------------------------------------------------* + | Plotting interpolated bandstructure : T | + | Number of K-path sections : 6 | + | Divisions along first K-path section : 100 | + | Output format : gnuplot | + | Output mode : s-k | + *----------------------------------------------------------------------------* + | K-space path sections: | + | From: L 0.500 0.500 0.500 To: G 0.000 0.000 0.000 | + | From: G 0.000 0.000 0.000 To: X 0.500 0.000 0.500 | + | From: X 0.500 0.000 0.500 To: W 0.500 0.250 0.750 | + | From: W 0.500 0.250 0.750 To: L 0.500 0.500 0.500 | + | From: L 0.500 0.500 0.500 To: K 0.750 0.375 0.375 | + | From: K 0.750 0.375 0.375 To: G 0.000 0.000 0.000 | + *----------------------------------------------------------------------------* + | Plotting Hamiltonian in WF basis : T | + *----------------------------------------------------------------------------* + Time to read parameters 0.010 (sec) + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 0.481402 8 | + | 2 0.555875 6 | + | 3 0.786127 12 | + | 4 0.921815 24 | + | 5 0.962805 8 | + | 6 1.111751 6 | + | 7 1.211502 24 | + | 8 1.242975 24 | + | 9 1.361611 24 | + | 10 1.444207 32 | + | 11 1.572253 12 | + | 12 1.644302 48 | + | 13 1.667626 30 | + | 14 1.757832 24 | + | 15 1.822560 24 | + | 16 1.843630 24 | + | 17 1.925609 8 | + | 18 1.984872 48 | + | 19 2.004237 24 | + | 20 2.079895 48 | + | 21 2.134880 72 | + | 22 2.223502 6 | + | 23 2.275018 24 | + | 24 2.291933 48 | + | 25 2.358380 36 | + | 26 2.407011 56 | + | 27 2.423005 24 | + | 28 2.485951 24 | + | 29 2.532133 72 | + | 30 2.547341 48 | + | 31 2.607287 24 | + | 32 2.651357 48 | + | 33 2.723222 24 | + | 34 2.765445 72 | + | 35 2.779377 30 | + | 36 2.834420 72 | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | The following shells are used: 1 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 8 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 -0.277938 -0.277938 0.277938 1.618136 | + | 2 0.277938 0.277938 0.277938 1.618136 | + | 3 -0.277938 0.277938 -0.277938 1.618136 | + | 4 -0.277938 0.277938 0.277938 1.618136 | + | 5 0.277938 -0.277938 0.277938 1.618136 | + | 6 -0.277938 -0.277938 -0.277938 1.618136 | + | 7 0.277938 0.277938 -0.277938 1.618136 | + | 8 0.277938 -0.277938 -0.277938 1.618136 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 -0.277938 -0.277938 0.277938 | + | 2 0.277938 0.277938 0.277938 | + | 3 -0.277938 0.277938 -0.277938 | + | 4 -0.277938 0.277938 0.277938 | + +----------------------------------------------------------------------------+ + + Time to get kmesh 0.034 (sec) + *============================================================================* + | MEMORY ESTIMATE | + | Maximum RAM allocated during each phase of the calculation | + *============================================================================* + | Disentanglement 0.20 Mb | + | Wannierise: 0.07 Mb | + | plot_wannier: 0.07 Mb | + *----------------------------------------------------------------------------* + + Starting a new Wannier90 calculation ... + + + Reading overlaps from GaAs.mmn : Created on 1May2022 at 9:21:19 + + Reading projections from GaAs.amn : Created on 1May2022 at 9:21:17 + + Time to read overlaps 0.016 (sec) + + *------------------------------- DISENTANGLE --------------------------------* + +----------------------------------------------------------------------------+ + | Energy Windows | + | --------------- | + | Outer: -5.10917 to 7.63177 (eV) | + | No frozen states were specified | + +----------------------------------------------------------------------------+ + Number of target bands to extract: 1 + + Unitarised projection of Wannier functions + ------------------------------------------ + A_mn = --> S = A.A^+ --> U = S^-1/2.A + In dis_project... done + No inner window (linner = F) + + Extraction of optimally-connected subspace + ------------------------------------------ + +---------------------------------------------------------------------+<-- DIS + | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS + +---------------------------------------------------------------------+<-- DIS + 1 2.43641108 2.40116891 1.468E-02 0.00 <-- DIS + 2 2.41776194 2.39381341 1.000E-02 0.00 <-- DIS + 3 2.40514297 2.38916195 6.689E-03 0.00 <-- DIS + 4 2.39673378 2.38612251 4.447E-03 0.00 <-- DIS + 5 2.39114873 2.38408312 2.964E-03 0.00 <-- DIS + 6 2.38742502 2.38268325 1.990E-03 0.00 <-- DIS + 7 2.38492109 2.38170396 1.351E-03 0.00 <-- DIS + 8 2.38321831 2.38100836 9.282E-04 0.01 <-- DIS + 9 2.38204577 2.38050835 6.458E-04 0.01 <-- DIS + 10 2.38122814 2.38014566 4.548E-04 0.01 <-- DIS + 11 2.38065121 2.37988077 3.237E-04 0.01 <-- DIS + 12 2.38023982 2.37968633 2.326E-04 0.01 <-- DIS + 13 2.37994381 2.37954307 1.684E-04 0.01 <-- DIS + 14 2.37972921 2.37943723 1.227E-04 0.01 <-- DIS + 15 2.37957269 2.37935887 8.986E-05 0.01 <-- DIS + 16 2.37945798 2.37930078 6.607E-05 0.01 <-- DIS + 17 2.37937359 2.37925766 4.872E-05 0.01 <-- DIS + 18 2.37931133 2.37922563 3.602E-05 0.01 <-- DIS + 19 2.37926528 2.37920183 2.667E-05 0.01 <-- DIS + 20 2.37923118 2.37918412 1.978E-05 0.01 <-- DIS + 21 2.37920588 2.37917096 1.468E-05 0.01 <-- DIS + 22 2.37918710 2.37916116 1.091E-05 0.01 <-- DIS + 23 2.37917315 2.37915386 8.108E-06 0.02 <-- DIS + 24 2.37916278 2.37914843 6.030E-06 0.02 <-- DIS + 25 2.37915506 2.37914439 4.486E-06 0.02 <-- DIS + 26 2.37914932 2.37914138 3.339E-06 0.02 <-- DIS + 27 2.37914505 2.37913914 2.485E-06 0.02 <-- DIS + 28 2.37914187 2.37913747 1.850E-06 0.02 <-- DIS + 29 2.37913950 2.37913622 1.378E-06 0.02 <-- DIS + 30 2.37913774 2.37913530 1.026E-06 0.02 <-- DIS + 31 2.37913642 2.37913461 7.641E-07 0.02 <-- DIS + 32 2.37913545 2.37913409 5.691E-07 0.02 <-- DIS + 33 2.37913472 2.37913371 4.239E-07 0.02 <-- DIS + 34 2.37913418 2.37913342 3.157E-07 0.02 <-- DIS + 35 2.37913377 2.37913321 2.352E-07 0.02 <-- DIS + 36 2.37913347 2.37913305 1.752E-07 0.02 <-- DIS + 37 2.37913325 2.37913294 1.305E-07 0.03 <-- DIS + 38 2.37913308 2.37913285 9.725E-08 0.03 <-- DIS + 39 2.37913295 2.37913278 7.245E-08 0.03 <-- DIS + 40 2.37913286 2.37913273 5.398E-08 0.03 <-- DIS + 41 2.37913279 2.37913270 4.021E-08 0.03 <-- DIS + 42 2.37913274 2.37913267 2.996E-08 0.03 <-- DIS + 43 2.37913270 2.37913265 2.232E-08 0.03 <-- DIS + 44 2.37913267 2.37913263 1.663E-08 0.03 <-- DIS + 45 2.37913265 2.37913262 1.239E-08 0.03 <-- DIS + 46 2.37913264 2.37913262 9.232E-09 0.03 <-- DIS + 47 2.37913263 2.37913261 6.879E-09 0.03 <-- DIS + 48 2.37913262 2.37913260 5.125E-09 0.03 <-- DIS + 49 2.37913261 2.37913260 3.819E-09 0.03 <-- DIS + 50 2.37913260 2.37913260 2.845E-09 0.03 <-- DIS + 51 2.37913260 2.37913260 2.120E-09 0.03 <-- DIS + 52 2.37913260 2.37913259 1.580E-09 0.04 <-- DIS + 53 2.37913260 2.37913259 1.177E-09 0.04 <-- DIS + 54 2.37913260 2.37913259 8.769E-10 0.04 <-- DIS + 55 2.37913259 2.37913259 6.534E-10 0.04 <-- DIS + 56 2.37913259 2.37913259 4.868E-10 0.04 <-- DIS + 57 2.37913259 2.37913259 3.627E-10 0.04 <-- DIS + 58 2.37913259 2.37913259 2.702E-10 0.04 <-- DIS + 59 2.37913259 2.37913259 2.013E-10 0.04 <-- DIS + 60 2.37913259 2.37913259 1.500E-10 0.04 <-- DIS + 61 2.37913259 2.37913259 1.118E-10 0.04 <-- DIS + 62 2.37913259 2.37913259 8.326E-11 0.04 <-- DIS + 63 2.37913259 2.37913259 6.203E-11 0.04 <-- DIS + 64 2.37913259 2.37913259 4.621E-11 0.04 <-- DIS + + <<< Delta < 1.000E-10 over 3 iterations >>> + <<< Disentanglement convergence criteria satisfied >>> + + Final Omega_I 2.37913259 (Ang^2) + + +----------------------------------------------------------------------------+ + + Time to disentangle bands 0.046 (sec) + + Writing checkpoint file GaAs.chk... done + + + *------------------------------- WANNIERISE ---------------------------------* + +--------------------------------------------------------------------+<-- CONV + | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV + +--------------------------------------------------------------------+<-- CONV + + ------------------------------------------------------------------------------ + Initial State + WF centre and spread 1 ( 0.000000, 0.000000, -0.000000 ) 2.39631708 + Sum of centres and spreads ( 0.000000, 0.000000, -0.000000 ) 2.39631708 + + 0 0.240E+01 0.0000000000 2.3963170781 0.04 <-- CONV + O_D= 0.0171845 O_OD= 0.0000000 O_TOT= 2.3963171 <-- SPRD + ------------------------------------------------------------------------------ + Cycle: 1 + WF centre and spread 1 ( 0.000000, 0.000000, -0.000000 ) 2.39613565 + Sum of centres and spreads ( 0.000000, 0.000000, -0.000000 ) 2.39613565 + + 1 -0.181E-03 0.0463022782 2.3961356506 0.05 <-- CONV + O_D= 0.0170031 O_OD= 0.0000000 O_TOT= 2.3961357 <-- SPRD + Delta: O_D= -0.1814275E-03 O_OD= 0.0000000E+00 O_TOT= -0.1814275E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 50 + WF centre and spread 1 ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + Sum of centres and spreads ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + + 50 0.000E+00 0.0000000004 2.3960770123 0.06 <-- CONV + O_D= 0.0169444 O_OD= 0.0000000 O_TOT= 2.3960770 <-- SPRD + Delta: O_D= -0.2081668E-16 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 100 + WF centre and spread 1 ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + Sum of centres and spreads ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + + 100 0.000E+00 0.0000000001 2.3960770123 0.08 <-- CONV + O_D= 0.0169444 O_OD= 0.0000000 O_TOT= 2.3960770 <-- SPRD + Delta: O_D= 0.1040834E-16 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 150 + WF centre and spread 1 ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + Sum of centres and spreads ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + + 150 0.000E+00 0.0000000000 2.3960770123 0.09 <-- CONV + O_D= 0.0169444 O_OD= 0.0000000 O_TOT= 2.3960770 <-- SPRD + Delta: O_D= -0.1387779E-16 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 200 + WF centre and spread 1 ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + Sum of centres and spreads ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + + 200 0.000E+00 0.0000000000 2.3960770123 0.11 <-- CONV + O_D= 0.0169444 O_OD= 0.0000000 O_TOT= 2.3960770 <-- SPRD + Delta: O_D= -0.1040834E-16 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 250 + WF centre and spread 1 ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + Sum of centres and spreads ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + + 250 0.000E+00 0.0000000000 2.3960770123 0.13 <-- CONV + O_D= 0.0169444 O_OD= 0.0000000 O_TOT= 2.3960770 <-- SPRD + Delta: O_D= 0.3469447E-17 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 300 + WF centre and spread 1 ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + Sum of centres and spreads ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + + 300 0.000E+00 0.0000000000 2.3960770123 0.14 <-- CONV + O_D= 0.0169444 O_OD= 0.0000000 O_TOT= 2.3960770 <-- SPRD + Delta: O_D= 0.3469447E-17 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 350 + WF centre and spread 1 ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + Sum of centres and spreads ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + + 350 0.000E+00 0.0000000000 2.3960770123 0.16 <-- CONV + O_D= 0.0169444 O_OD= 0.0000000 O_TOT= 2.3960770 <-- SPRD + Delta: O_D= -0.3469447E-17 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 400 + WF centre and spread 1 ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + Sum of centres and spreads ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + + 400 0.000E+00 0.0000000000 2.3960770123 0.18 <-- CONV + O_D= 0.0169444 O_OD= 0.0000000 O_TOT= 2.3960770 <-- SPRD + Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 450 + WF centre and spread 1 ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + Sum of centres and spreads ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + + 450 0.000E+00 0.0000000000 2.3960770123 0.19 <-- CONV + O_D= 0.0169444 O_OD= 0.0000000 O_TOT= 2.3960770 <-- SPRD + Delta: O_D= -0.6938894E-17 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 500 + WF centre and spread 1 ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + Sum of centres and spreads ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + + 500 0.000E+00 0.0000000000 2.3960770123 0.21 <-- CONV + O_D= 0.0169444 O_OD= 0.0000000 O_TOT= 2.3960770 <-- SPRD + Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Final State + WF centre and spread 1 ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + Sum of centres and spreads ( 0.000000, 0.000000, -0.000000 ) 2.39607701 + + Spreads (Ang^2) Omega I = 2.379132591 + ================ Omega D = 0.016944422 + Omega OD = 0.000000000 + Final Spread (Ang^2) Omega Total = 2.396077012 + ------------------------------------------------------------------------------ + Time for wannierise 0.164 (sec) + + Writing checkpoint file GaAs.chk... done + + *---------------------------------------------------------------------------* + | PLOTTING | + *---------------------------------------------------------------------------* + + + Calculating interpolated band-structure + + Time to calculate interpolated band structure 0.007 (sec) + + Wannier Function Num: 1 Maximum Im/Re Ratio = 0.000018 + + Time for plotting 0.951 (sec) + Total Execution Time 1.221 (sec) + + *===========================================================================* + | TIMING INFORMATION | + *===========================================================================* + | Tag Ncalls Time (s)| + |---------------------------------------------------------------------------| + |kmesh: get : 1 0.034| + |overlap: allocate : 1 0.000| + |overlap: read : 1 0.011| + |dis: main : 1 0.046| + |wann: main : 1 0.164| + |plot: main : 1 0.951| + *---------------------------------------------------------------------------* + + All done: wannier90 exiting diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_sp/GaAs.pw2wan.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_sp/GaAs.pw2wan.in new file mode 100644 index 0000000..1f16a0d --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_sp/GaAs.pw2wan.in @@ -0,0 +1,7 @@ +&inputpp + outdir='../work/' + prefix='GaAs', + seedname = 'GaAs' + write_unk = .true. + write_dmn = .false. ! additional input for symmetry-adapted mode +/ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_sp/GaAs.win b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_sp/GaAs.win new file mode 100644 index 0000000..e70a70c --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_sp/GaAs.win @@ -0,0 +1,111 @@ +num_bands = 4 +num_wann = +num_iter = 500 +num_print_cycles = 50 + +exclude_bands= 1-5, 10-13 + +!=========== additional input for symmetry-adapted mode +!site_symmetry = .true. +!symmetrize_eps= 1d-9 +!=========== + +begin projections +end projections + +write_hr = .true. +bands_plot = .true. + +wannier_plot = .true. +wannier_plot_supercell = 2 + +begin kpoint_path +L 0.50000 0.50000 0.50000 G 0.00000 0.00000 0.00000 +G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.50000 +X 0.50000 0.00000 0.50000 W 0.50000 0.25000 0.75000 +W 0.50000 0.25000 0.75000 L 0.50000 0.50000 0.50000 +L 0.50000 0.50000 0.50000 K 0.75000 0.37500 0.37500 +K 0.75000 0.37500 0.37500 G 0.00000 0.00000 0.00000 +end kpoint_path + +begin unit_cell_cart +bohr +-5.34 0.00 5.34 + 0.00 5.34 5.34 +-5.34 5.34 0.00 +end unit_cell_cart + +begin atoms_frac +Ga 0.00 0.00 0.00 +As 0.25 0.25 0.25 +end atoms_frac + + +mp_grid = 4 4 4 + +begin kpoints +0.00000 0.00000 0.00000 +0.25000 0.00000 0.00000 +0.50000 0.00000 0.00000 +0.75000 0.00000 0.00000 +0.00000 0.25000 0.00000 +0.25000 0.25000 0.00000 +0.50000 0.25000 0.00000 +0.75000 0.25000 0.00000 +0.00000 0.50000 0.00000 +0.25000 0.50000 0.00000 +0.50000 0.50000 0.00000 +0.75000 0.50000 0.00000 +0.00000 0.75000 0.00000 +0.25000 0.75000 0.00000 +0.50000 0.75000 0.00000 +0.75000 0.75000 0.00000 +0.00000 0.00000 0.25000 +0.25000 0.00000 0.25000 +0.50000 0.00000 0.25000 +0.75000 0.00000 0.25000 +0.00000 0.25000 0.25000 +0.25000 0.25000 0.25000 +0.50000 0.25000 0.25000 +0.75000 0.25000 0.25000 +0.00000 0.50000 0.25000 +0.25000 0.50000 0.25000 +0.50000 0.50000 0.25000 +0.75000 0.50000 0.25000 +0.00000 0.75000 0.25000 +0.25000 0.75000 0.25000 +0.50000 0.75000 0.25000 +0.75000 0.75000 0.25000 +0.00000 0.00000 0.50000 +0.25000 0.00000 0.50000 +0.50000 0.00000 0.50000 +0.75000 0.00000 0.50000 +0.00000 0.25000 0.50000 +0.25000 0.25000 0.50000 +0.50000 0.25000 0.50000 +0.75000 0.25000 0.50000 +0.00000 0.50000 0.50000 +0.25000 0.50000 0.50000 +0.50000 0.50000 0.50000 +0.75000 0.50000 0.50000 +0.00000 0.75000 0.50000 +0.25000 0.75000 0.50000 +0.50000 0.75000 0.50000 +0.75000 0.75000 0.50000 +0.00000 0.00000 0.75000 +0.25000 0.00000 0.75000 +0.50000 0.00000 0.75000 +0.75000 0.00000 0.75000 +0.00000 0.25000 0.75000 +0.25000 0.25000 0.75000 +0.50000 0.25000 0.75000 +0.75000 0.25000 0.75000 +0.00000 0.50000 0.75000 +0.25000 0.50000 0.75000 +0.50000 0.50000 0.75000 +0.75000 0.50000 0.75000 +0.00000 0.75000 0.75000 +0.25000 0.75000 0.75000 +0.50000 0.75000 0.75000 +0.75000 0.75000 0.75000 +end kpoints diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_sp/README b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_sp/README new file mode 100644 index 0000000..983fa8b --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_sp/README @@ -0,0 +1,51 @@ +# symmetry-adapted mode: one s-like and three p-like Wannier functions centered at Ga + + + +1. Set num_wann and fill out the projection part in GaAs.win. + + + +2. Modify GaAs.win to turn on symmetry-adapted mode. + + Uncomment the following two lines in GaAs.win + + "!site_symmetry = .true." + "!symmetrize_eps= 1d-9 " + + + +3. Modify GaAs.pw2wan.in to turn on symmetry-adapted mode. + + Set write_dmn to .true. + + + +4. Run wannier90 to generate a list of the required overlaps (written into the GaAs.nnkp). + + wannier90.x -pp GaAs + + + +5. Run pw2wannier90 to generate GaAs.amn, GaAs.mmn, GaAs.dmn, and GaAs.eig files (additionally GaAs.sym file is also created). + + pw2wannier90.x < GaAs.pw2wan.in > GaAs.pw2wan.out + + + +6. Run wannier90 to construct SAWFs. + + wannier90.x GaAs + + + +7. Compare the results with those in Table I in "R. Sakuma, Phys. Rev. B 87, 235109 (2013)". + + See also ref directory, in which one can find the input files (GaAs.win and GaAs.pw2wan.in) and an output file (GaAs.wout) + + + +8. Plot the SAWFs using xcrysden. + + xcrysden --xsf GaAs_0000*.xsf + diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_sp/ref/GaAs.pw2wan.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_sp/ref/GaAs.pw2wan.in new file mode 100644 index 0000000..2507800 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_sp/ref/GaAs.pw2wan.in @@ -0,0 +1,7 @@ +&inputpp + outdir='../work/' + prefix='GaAs', + seedname = 'GaAs' + write_unk = .true. + write_dmn = .true. ! additional input for symmetry-adapted mode +/ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_sp/ref/GaAs.win b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_sp/ref/GaAs.win new file mode 100644 index 0000000..55f68f5 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_sp/ref/GaAs.win @@ -0,0 +1,113 @@ +num_bands = 4 +num_wann = 4 +num_iter = 500 +num_print_cycles = 50 + +exclude_bands= 1-5, 10-13 + +!=========== additional input for symmetry-adapted mode +site_symmetry = .true. +symmetrize_eps= 1d-9 +!=========== + +begin projections +f=0.00,0.00,0.00 : s +f=0.00,0.00,0.00 : p +end projections + +write_hr = .true. +bands_plot = .true. + +wannier_plot = .true. +wannier_plot_supercell = 2 + +begin kpoint_path +L 0.50000 0.50000 0.50000 G 0.00000 0.00000 0.00000 +G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.50000 +X 0.50000 0.00000 0.50000 W 0.50000 0.25000 0.75000 +W 0.50000 0.25000 0.75000 L 0.50000 0.50000 0.50000 +L 0.50000 0.50000 0.50000 K 0.75000 0.37500 0.37500 +K 0.75000 0.37500 0.37500 G 0.00000 0.00000 0.00000 +end kpoint_path + +begin unit_cell_cart +bohr +-5.34 0.00 5.34 + 0.00 5.34 5.34 +-5.34 5.34 0.00 +end unit_cell_cart + +begin atoms_frac +Ga 0.00 0.00 0.00 +As 0.25 0.25 0.25 +end atoms_frac + + +mp_grid = 4 4 4 + +begin kpoints +0.00000 0.00000 0.00000 +0.25000 0.00000 0.00000 +0.50000 0.00000 0.00000 +0.75000 0.00000 0.00000 +0.00000 0.25000 0.00000 +0.25000 0.25000 0.00000 +0.50000 0.25000 0.00000 +0.75000 0.25000 0.00000 +0.00000 0.50000 0.00000 +0.25000 0.50000 0.00000 +0.50000 0.50000 0.00000 +0.75000 0.50000 0.00000 +0.00000 0.75000 0.00000 +0.25000 0.75000 0.00000 +0.50000 0.75000 0.00000 +0.75000 0.75000 0.00000 +0.00000 0.00000 0.25000 +0.25000 0.00000 0.25000 +0.50000 0.00000 0.25000 +0.75000 0.00000 0.25000 +0.00000 0.25000 0.25000 +0.25000 0.25000 0.25000 +0.50000 0.25000 0.25000 +0.75000 0.25000 0.25000 +0.00000 0.50000 0.25000 +0.25000 0.50000 0.25000 +0.50000 0.50000 0.25000 +0.75000 0.50000 0.25000 +0.00000 0.75000 0.25000 +0.25000 0.75000 0.25000 +0.50000 0.75000 0.25000 +0.75000 0.75000 0.25000 +0.00000 0.00000 0.50000 +0.25000 0.00000 0.50000 +0.50000 0.00000 0.50000 +0.75000 0.00000 0.50000 +0.00000 0.25000 0.50000 +0.25000 0.25000 0.50000 +0.50000 0.25000 0.50000 +0.75000 0.25000 0.50000 +0.00000 0.50000 0.50000 +0.25000 0.50000 0.50000 +0.50000 0.50000 0.50000 +0.75000 0.50000 0.50000 +0.00000 0.75000 0.50000 +0.25000 0.75000 0.50000 +0.50000 0.75000 0.50000 +0.75000 0.75000 0.50000 +0.00000 0.00000 0.75000 +0.25000 0.00000 0.75000 +0.50000 0.00000 0.75000 +0.75000 0.00000 0.75000 +0.00000 0.25000 0.75000 +0.25000 0.25000 0.75000 +0.50000 0.25000 0.75000 +0.75000 0.25000 0.75000 +0.00000 0.50000 0.75000 +0.25000 0.50000 0.75000 +0.50000 0.50000 0.75000 +0.75000 0.50000 0.75000 +0.00000 0.75000 0.75000 +0.25000 0.75000 0.75000 +0.50000 0.75000 0.75000 +0.75000 0.75000 0.75000 +end kpoints diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_sp/ref/GaAs.wout b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_sp/ref/GaAs.wout new file mode 100644 index 0000000..cc09913 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/SAWF_Ga_sp/ref/GaAs.wout @@ -0,0 +1,460 @@ + + +---------------------------------------------------+ + | | + | WANNIER90 | + | | + +---------------------------------------------------+ + | | + | Welcome to the Maximally-Localized | + | Generalized Wannier Functions code | + | http://www.wannier.org | + | | + | | + | Wannier90 Developer Group: | + | Giovanni Pizzi (EPFL) | + | Valerio Vitale (Cambridge) | + | David Vanderbilt (Rutgers University) | + | Nicola Marzari (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | Arash A. Mostofi (Imperial College London) | + | Jonathan R. Yates (University of Oxford) | + | | + | For the full list of Wannier90 3.x authors, | + | please check the code documentation and the | + | README on the GitHub page of the code | + | | + | | + | Please cite | + | | + | [ref] "Wannier90 as a community code: | + | new features and applications", | + | G. Pizzi et al., J. Phys. Cond. Matt. 32, | + | 165902 (2020). | + | http://doi.org/10.1088/1361-648X/ab51ff | + | | + | in any publications arising from the use of | + | this code. For the method please cite | + | | + | [ref] "Maximally Localized Generalised Wannier | + | Functions for Composite Energy Bands" | + | N. Marzari and D. Vanderbilt | + | Phys. Rev. B 56 12847 (1997) | + | | + | [ref] "Maximally Localized Wannier Functions | + | for Entangled Energy Bands" | + | I. Souza, N. Marzari and D. Vanderbilt | + | Phys. Rev. B 65 035109 (2001) | + | | + | | + | Copyright (c) 1996-2020 | + | The Wannier90 Developer Group and | + | individual contributors | + | | + | Release: 3.1.0 5th March 2020 | + | | + | This program is free software; you can | + | redistribute it and/or modify it under the terms | + | of the GNU General Public License as published by | + | the Free Software Foundation; either version 2 of | + | the License, or (at your option) any later version| + | | + | This program is distributed in the hope that it | + | will be useful, but WITHOUT ANY WARRANTY; without | + | even the implied warranty of MERCHANTABILITY or | + | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | + | General Public License for more details. | + | | + | You should have received a copy of the GNU General| + | Public License along with this program; if not, | + | write to the Free Software Foundation, Inc., | + | 675 Mass Ave, Cambridge, MA 02139, USA. | + | | + +---------------------------------------------------+ + | Execution started on 1May2022 at 09:14:18 | + +---------------------------------------------------+ + + ****************************************************************************** + * -> Using CODATA 2006 constant values * + * (http://physics.nist.gov/cuu/Constants/index.html) * + * -> Using Bohr value from CODATA * + ****************************************************************************** + + + Running in serial (with parallel executable) + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 -2.825806 0.000000 2.825806 + a_2 0.000000 2.825806 2.825806 + a_3 -2.825806 2.825806 0.000000 + + Unit Cell Volume: 45.12915 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 -1.111751 -1.111751 1.111751 + b_2 1.111751 1.111751 1.111751 + b_3 -1.111751 1.111751 -1.111751 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | Ga 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + | As 1 0.25000 0.25000 0.25000 | -1.41290 1.41290 1.41290 | + *----------------------------------------------------------------------------* + ------------ + K-POINT GRID + ------------ + + Grid size = 4 x 4 x 4 Total points = 64 + + + *---------------------------------- MAIN ------------------------------------* + | Number of Wannier Functions : 4 | + | Number of Objective Wannier Functions : 4 | + | Number of input Bloch states : 4 | + | Output verbosity (1=low, 5=high) : 1 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + | Post-processing setup (write *.nnkp) : F | + | Using Gamma-only branch of algorithms : F | + | Using symmetry-adapted WF mode : T | + | Tolerance for symmetry condition on U : 0.100E-08 | + | Wavefunction (UNK) file-type : unformatted | + | Wavefunction spin channel : up | + *----------------------------------------------------------------------------* + *------------------------------- WANNIERISE ---------------------------------* + | Total number of iterations : 500 | + | Number of CG steps before reset : 5 | + | Trial step length for line search : 2.000 | + | Convergence tolerence : 0.100E-09 | + | Convergence window : -1 | + | Iterations between writing output : 50 | + | Iterations between backing up to disk : 100 | + | Write r^2_nm to file : F | + | Write xyz WF centres to file : F | + | Write on-site energies <0n|H|0n> to file : F | + | Use guiding centre to control phases : F | + | Use phases for initial projections : F | + *----------------------------------------------------------------------------* + *-------------------------------- PLOTTING ----------------------------------* + | Plotting Wannier functions : T | + | Size of supercell for plotting : 2x 2x 2 | + | Plotting mode (molecule or crystal) : crystal | + | Plotting format : xcrysden | + *----------------------------------------------------------------------------* + | Plotting interpolated bandstructure : T | + | Number of K-path sections : 6 | + | Divisions along first K-path section : 100 | + | Output format : gnuplot | + | Output mode : s-k | + *----------------------------------------------------------------------------* + | K-space path sections: | + | From: L 0.500 0.500 0.500 To: G 0.000 0.000 0.000 | + | From: G 0.000 0.000 0.000 To: X 0.500 0.000 0.500 | + | From: X 0.500 0.000 0.500 To: W 0.500 0.250 0.750 | + | From: W 0.500 0.250 0.750 To: L 0.500 0.500 0.500 | + | From: L 0.500 0.500 0.500 To: K 0.750 0.375 0.375 | + | From: K 0.750 0.375 0.375 To: G 0.000 0.000 0.000 | + *----------------------------------------------------------------------------* + | Plotting Hamiltonian in WF basis : T | + *----------------------------------------------------------------------------* + Time to read parameters 0.011 (sec) + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 0.481402 8 | + | 2 0.555875 6 | + | 3 0.786127 12 | + | 4 0.921815 24 | + | 5 0.962805 8 | + | 6 1.111751 6 | + | 7 1.211502 24 | + | 8 1.242975 24 | + | 9 1.361611 24 | + | 10 1.444207 32 | + | 11 1.572253 12 | + | 12 1.644302 48 | + | 13 1.667626 30 | + | 14 1.757832 24 | + | 15 1.822560 24 | + | 16 1.843630 24 | + | 17 1.925609 8 | + | 18 1.984872 48 | + | 19 2.004237 24 | + | 20 2.079895 48 | + | 21 2.134880 72 | + | 22 2.223502 6 | + | 23 2.275018 24 | + | 24 2.291933 48 | + | 25 2.358380 36 | + | 26 2.407011 56 | + | 27 2.423005 24 | + | 28 2.485951 24 | + | 29 2.532133 72 | + | 30 2.547341 48 | + | 31 2.607287 24 | + | 32 2.651357 48 | + | 33 2.723222 24 | + | 34 2.765445 72 | + | 35 2.779377 30 | + | 36 2.834420 72 | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | The following shells are used: 1 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 8 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 -0.277938 -0.277938 0.277938 1.618136 | + | 2 0.277938 0.277938 0.277938 1.618136 | + | 3 -0.277938 0.277938 -0.277938 1.618136 | + | 4 -0.277938 0.277938 0.277938 1.618136 | + | 5 0.277938 -0.277938 0.277938 1.618136 | + | 6 -0.277938 -0.277938 -0.277938 1.618136 | + | 7 0.277938 0.277938 -0.277938 1.618136 | + | 8 0.277938 -0.277938 -0.277938 1.618136 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 -0.277938 -0.277938 0.277938 | + | 2 0.277938 0.277938 0.277938 | + | 3 -0.277938 0.277938 -0.277938 | + | 4 -0.277938 0.277938 0.277938 | + +----------------------------------------------------------------------------+ + + Time to get kmesh 0.034 (sec) + *============================================================================* + | MEMORY ESTIMATE | + | Maximum RAM allocated during each phase of the calculation | + *============================================================================* + | Wannierise: 0.42 Mb | + | plot_wannier: 0.42 Mb | + *----------------------------------------------------------------------------* + + Starting a new Wannier90 calculation ... + + + Reading overlaps from GaAs.mmn : Created on 1May2022 at 9:14:16 + + Reading projections from GaAs.amn : Created on 1May2022 at 9:14: 9 + + Time to read overlaps 0.022 (sec) + + Writing checkpoint file GaAs.chk... done + + + *------------------------------- WANNIERISE ---------------------------------* + +--------------------------------------------------------------------+<-- CONV + | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV + +--------------------------------------------------------------------+<-- CONV + + ------------------------------------------------------------------------------ + Initial State + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 2.58679829 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 4.07974036 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 4.07974040 + WF centre and spread 4 ( -0.000000, 0.000000, 0.000000 ) 4.07974041 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 14.82601946 + + 0 0.148E+02 0.0000000000 14.8260194583 0.00 <-- CONV + O_D= 0.3358901 O_OD= 7.9238456 O_TOT= 14.8260195 <-- SPRD + ------------------------------------------------------------------------------ + Cycle: 1 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 2.47858181 + WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 3.96521581 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 3.96521584 + WF centre and spread 4 ( 0.000000, 0.000000, -0.000000 ) 3.96521585 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 14.37422932 + + 1 -0.452E+00 1.7579361306 14.3742293157 0.00 <-- CONV + O_D= 0.2362393 O_OD= 7.5717063 O_TOT= 14.3742293 <-- SPRD + Delta: O_D= -0.9965082E-01 O_OD= -0.3521393E+00 O_TOT= -0.4517901E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 50 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 2.42304299 + WF centre and spread 2 ( -0.000000, 0.000000, 0.000000 ) 3.87816330 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 3.87816332 + WF centre and spread 4 ( 0.000000, 0.000000, -0.000000 ) 3.87816334 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 14.05753295 + + 50 0.178E-14 0.0000000533 14.0575329489 0.11 <-- CONV + O_D= 0.1365189 O_OD= 7.3547303 O_TOT= 14.0575329 <-- SPRD + Delta: O_D= 0.8900727E-10 O_OD= -0.8900614E-10 O_TOT= 0.1776357E-14 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 100 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 2.42304299 + WF centre and spread 2 ( -0.000000, 0.000000, 0.000000 ) 3.87816330 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 3.87816332 + WF centre and spread 4 ( 0.000000, 0.000000, -0.000000 ) 3.87816334 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 14.05753295 + + 100 0.711E-14 0.0000000067 14.0575329489 0.22 <-- CONV + O_D= 0.1365189 O_OD= 7.3547303 O_TOT= 14.0575329 <-- SPRD + Delta: O_D= 0.4163336E-15 O_OD= 0.4440892E-14 O_TOT= 0.7105427E-14 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 150 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 2.42304299 + WF centre and spread 2 ( -0.000000, 0.000000, 0.000000 ) 3.87816330 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 3.87816332 + WF centre and spread 4 ( 0.000000, 0.000000, -0.000000 ) 3.87816334 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 14.05753295 + + 150 0.178E-14 0.0000000067 14.0575329489 0.34 <-- CONV + O_D= 0.1365189 O_OD= 7.3547303 O_TOT= 14.0575329 <-- SPRD + Delta: O_D= 0.1665335E-15 O_OD= 0.8881784E-15 O_TOT= 0.1776357E-14 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 200 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 2.42304299 + WF centre and spread 2 ( -0.000000, 0.000000, 0.000000 ) 3.87816330 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 3.87816332 + WF centre and spread 4 ( 0.000000, 0.000000, -0.000000 ) 3.87816334 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 14.05753295 + + 200 -0.533E-14 0.0000000063 14.0575329489 0.46 <-- CONV + O_D= 0.1365189 O_OD= 7.3547303 O_TOT= 14.0575329 <-- SPRD + Delta: O_D= 0.1665335E-15 O_OD= -0.6217249E-14 O_TOT= -0.5329071E-14 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 250 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 2.42304299 + WF centre and spread 2 ( -0.000000, 0.000000, 0.000000 ) 3.87816330 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 3.87816332 + WF centre and spread 4 ( 0.000000, 0.000000, -0.000000 ) 3.87816334 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 14.05753295 + + 250 -0.533E-14 0.0000000060 14.0575329489 0.58 <-- CONV + O_D= 0.1365189 O_OD= 7.3547303 O_TOT= 14.0575329 <-- SPRD + Delta: O_D= 0.5551115E-15 O_OD= -0.7105427E-14 O_TOT= -0.5329071E-14 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 300 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 2.42304299 + WF centre and spread 2 ( -0.000000, 0.000000, 0.000000 ) 3.87816330 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 3.87816332 + WF centre and spread 4 ( 0.000000, 0.000000, -0.000000 ) 3.87816334 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 14.05753295 + + 300 -0.711E-14 0.0000000054 14.0575329489 0.70 <-- CONV + O_D= 0.1365189 O_OD= 7.3547303 O_TOT= 14.0575329 <-- SPRD + Delta: O_D= 0.1387779E-15 O_OD= -0.6217249E-14 O_TOT= -0.7105427E-14 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 350 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 2.42304299 + WF centre and spread 2 ( -0.000000, 0.000000, 0.000000 ) 3.87816330 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 3.87816332 + WF centre and spread 4 ( 0.000000, 0.000000, -0.000000 ) 3.87816334 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 14.05753295 + + 350 0.533E-14 0.0000000054 14.0575329489 0.82 <-- CONV + O_D= 0.1365189 O_OD= 7.3547303 O_TOT= 14.0575329 <-- SPRD + Delta: O_D= 0.2498002E-15 O_OD= 0.3552714E-14 O_TOT= 0.5329071E-14 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 400 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 2.42304299 + WF centre and spread 2 ( -0.000000, 0.000000, 0.000000 ) 3.87816330 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 3.87816332 + WF centre and spread 4 ( 0.000000, 0.000000, -0.000000 ) 3.87816334 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 14.05753295 + + 400 -0.355E-14 0.0000000051 14.0575329489 0.94 <-- CONV + O_D= 0.1365189 O_OD= 7.3547303 O_TOT= 14.0575329 <-- SPRD + Delta: O_D= 0.2220446E-15 O_OD= -0.1776357E-14 O_TOT= -0.3552714E-14 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Cycle: 450 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 2.42304299 + WF centre and spread 2 ( -0.000000, 0.000000, 0.000000 ) 3.87816330 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 3.87816332 + WF centre and spread 4 ( 0.000000, 0.000000, -0.000000 ) 3.87816334 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 14.05753295 + + 450 0.000E+00 0.0000000051 14.0575329489 1.06 <-- CONV + O_D= 0.1365189 O_OD= 7.3547303 O_TOT= 14.0575329 <-- SPRD + Delta: O_D= 0.1110223E-15 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 500 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 2.42304299 + WF centre and spread 2 ( -0.000000, 0.000000, 0.000000 ) 3.87816330 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 3.87816332 + WF centre and spread 4 ( 0.000000, 0.000000, -0.000000 ) 3.87816334 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 14.05753295 + + 500 -0.355E-14 0.0000000044 14.0575329489 1.18 <-- CONV + O_D= 0.1365189 O_OD= 7.3547303 O_TOT= 14.0575329 <-- SPRD + Delta: O_D= 0.1942890E-15 O_OD= -0.3552714E-14 O_TOT= -0.3552714E-14 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file GaAs.chk... done + + Final State + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 2.42304299 + WF centre and spread 2 ( -0.000000, 0.000000, 0.000000 ) 3.87816330 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 3.87816332 + WF centre and spread 4 ( 0.000000, 0.000000, -0.000000 ) 3.87816334 + Sum of centres and spreads ( -0.000000, 0.000000, -0.000000 ) 14.05753295 + + Spreads (Ang^2) Omega I = 6.566283745 + ================ Omega D = 0.136518893 + Omega OD = 7.354730311 + Final Spread (Ang^2) Omega Total = 14.057532949 + ------------------------------------------------------------------------------ + Time for wannierise 1.182 (sec) + + Writing checkpoint file GaAs.chk... done + + *---------------------------------------------------------------------------* + | PLOTTING | + *---------------------------------------------------------------------------* + + + Calculating interpolated band-structure + + Time to calculate interpolated band structure 0.070 (sec) + + Wannier Function Num: 1 Maximum Im/Re Ratio = 0.000017 + Wannier Function Num: 2 Maximum Im/Re Ratio = 0.000040 + Wannier Function Num: 3 Maximum Im/Re Ratio = 0.000034 + Wannier Function Num: 4 Maximum Im/Re Ratio = 0.000094 + + Time for plotting 2.861 (sec) + Total Execution Time 4.111 (sec) + + *===========================================================================* + | TIMING INFORMATION | + *===========================================================================* + | Tag Ncalls Time (s)| + |---------------------------------------------------------------------------| + |kmesh: get : 1 0.034| + |overlap: allocate : 1 0.000| + |overlap: read : 1 0.013| + |wann: main : 1 1.182| + |plot: main : 1 2.861| + *---------------------------------------------------------------------------* + + All done: wannier90 exiting diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/pseudo/As.pbe-n-kjpaw_psl.0.2.UPF b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/pseudo/As.pbe-n-kjpaw_psl.0.2.UPF new file mode 100644 index 0000000..f620da6 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/pseudo/As.pbe-n-kjpaw_psl.0.2.UPF @@ -0,0 +1,10506 @@ + + + Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 + Author: ADC + Generation date: 11Sep2012 + Pseudopotential type: PAW + Element: As + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 20. Ry + Suggested minimum cutoff for charge density: 103. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + L component and cutoff radius for Local Potential: 2 2.0000 + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 4S 1 0 2.00 1.700 1.800 -1.065286 + 4P 2 1 3.00 1.900 2.000 -0.381818 + Generation configuration: + 4S 1 0 2.00 1.700 1.800 -1.065283 + 4S 1 0 0.00 1.700 1.800 0.400000 + 4P 2 1 3.00 1.900 2.000 -0.381816 + 4P 2 1 0.00 1.900 2.000 0.400000 + 4D 3 2 -2.00 2.000 2.000 0.500000 + + Pseudization used: troullier-martins + + &input + title='As', + zed=33., + rel=1, + config='[Ar] 3d10.0 4s2.0 4p3.0 4d-2.0', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.true., + pseudotype=3, + file_pseudopw='As.pbe-n-kjpaw_psl.0.2.UPF', + author='ADC', + lloc=2, + which_augfun ='PSQ', + rmatch_augfun= 1.6, + nlcc=.true., + new_core_ps=.true., + rcore=1.6, + tm=.true. + / +5 +4S 1 0 2.00 0.00 1.70 1.80 0.0 +4S 1 0 0.00 0.40 1.70 1.80 0.0 +4P 2 1 3.00 0.00 1.90 2.00 0.0 +4P 2 1 0.00 0.40 1.90 2.00 0.0 +4D 3 2 -2.00 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-1.027036784134868E-001 -1.014278728302229E-001 +-1.001679155584446E-001 + + + diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/pseudo/Ga.pbe-dn-kjpaw_psl.0.2.UPF b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/pseudo/Ga.pbe-dn-kjpaw_psl.0.2.UPF new file mode 100644 index 0000000..2f95620 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/GaAs/pseudo/Ga.pbe-dn-kjpaw_psl.0.2.UPF @@ -0,0 +1,19035 @@ + + + Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 + Author: ADC + Generation date: 11Sep2012 + Pseudopotential type: PAW + Element: Ga + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 33. Ry + Suggested minimum cutoff for charge density: 134. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.0000 + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 4S 1 0 2.00 1.800 2.000 -0.657692 + 4P 2 1 1.00 2.300 2.500 -0.189560 + 3D 3 2 10.00 1.600 1.900 -1.407825 + Generation configuration: + 4S 1 0 2.00 1.800 2.000 -0.657690 + 4S 1 0 0.00 1.800 2.000 3.100000 + 4P 2 1 1.00 2.300 2.500 -0.189559 + 4P 2 1 0.00 2.300 2.500 6.300000 + 3D 3 2 10.00 1.600 1.900 -1.407824 + 3D 3 2 0.00 1.600 1.900 1.300000 + + Pseudization used: troullier-martins + + &input + title='Ga', + zed=31., + rel=1, + config='[Ar] 3d10.0 4s2.0 4p1.0', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.true., + pseudotype=3, + file_pseudopw='Ga.pbe-dn-kjpaw_psl.0.2.UPF', + author='ADC', + lloc=-1, + rcloc=2.0, + which_augfun='BESSEL', + rmatch_augfun=1.9, + nlcc=.true., + new_core_ps=.true., + rcore=1.0, + tm=.true. + / +6 +4S 1 0 2.00 0.00 1.80 2.00 0.0 +4S 1 0 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0.8750 0.001953125 diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/H3S.scf.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/H3S.scf.in new file mode 100644 index 0000000..dd08bc5 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/H3S.scf.in @@ -0,0 +1,37 @@ + &control + calculation='scf' + restart_mode='from_scratch' + tstress = .true. + tprnfor = .true. + wf_collect = .true. + prefix='H3S' + pseudo_dir = './pseudo/' + outdir = './work/' + / + &system + ibrav = 3 + celldm(1) = 5.6103525 + nat = 4 + ntyp = 2 + ecutwfc = 45 + ecutrho = 220 + occupations='smearing' + smearing='methfessel-paxton' + degauss=0.02 + nbnd = 20 +/ + &electrons + conv_thr = 1.0d-11 + mixing_beta = 0.2 + diago_full_acc = .true. + / +ATOMIC_SPECIES + S 32.066 S.pbe-n-kjpaw_psl.1.0.0.UPF + H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF +ATOMIC_POSITIONS {crystal} + S 0.00000 0.00000 0.00000 + H 0.50000 -0.50000 0.00000 + H 0.00000 0.50000 -0.50000 + H 0.50000 0.00000 0.50000 +K_POINTS {automatic} + 8 8 8 0 0 0 diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/MLWF_12band/H3S.pw2wan.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/MLWF_12band/H3S.pw2wan.in new file mode 100644 index 0000000..b18113d --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/MLWF_12band/H3S.pw2wan.in @@ -0,0 +1,6 @@ +&inputpp + outdir='../work/' + prefix='H3S', + seedname = 'H3S' + write_unk = .false. +/ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/MLWF_12band/H3S.win b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/MLWF_12band/H3S.win new file mode 100644 index 0000000..81aef0f --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/MLWF_12band/H3S.win @@ -0,0 +1,566 @@ +num_bands = 20 +num_wann = 12 +num_iter = 500 +num_print_cycles = 50 + +dis_win_max = 55 +dis_win_min = -100 +dis_num_iter = 200 +dis_mix_ratio = 0.2 + + + +! SYSTEM + +begin unit_cell_cart +Bohr + 2.80517625 2.80517625 2.80517625 + -2.80517625 2.80517625 2.80517625 + -2.80517625 -2.80517625 2.80517625 +end unit_cell_cart + + +begin atoms_frac + S 0.00000 0.00000 0.00000 + H 0.50000 -0.50000 0.00000 + H 0.00000 0.50000 -0.50000 + H 0.50000 0.00000 0.50000 +end atoms_frac + + +begin projections +S:l=0; l=1; l=2 +H:l=0 +end projections + + +begin kpoint_path +G 0.00 0.00 0.00 H 0.50 -0.50 -0.50 +H 0.50 -0.50 -0.50 N 0.50 0.00 0.00 +N 0.50 0.00 0.00 G 0.00 0.00 0.00 +G 0.00 0.00 0.00 P 0.25 -0.25 0.25 +P 0.25 -0.25 0.25 N 0.50 0.00 0.00 +end kpoint_path + +write_hr = .true. +bands_plot = .true. + + +! 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Have a look at H3S.win and H3S.pw2wan.in. + + + +2. Run wannier90 to generate a list of the required overlaps (written into the H3S.nnkp). + + wannier90.x -pp H3S + + + +3. Run pw2wannier90 to generate H3S.amn, H3S.mmn, and H3S.eig files. + + pw2wannier90.x < H3S.pw2wan.in > H3S.pw2wan.out + + + +4. Run wannier90 to construct MLWFs. + + wannier90.x H3S + + + +5. Check Wannier centers and spreads (see H3S.wout). + + + +6. Plot bands. + + gnuplot + load "H3S_band.gnu" + replot "../DFT_band.dat" w l lt -1, "H3S_band.dat" lt 1 + + diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/MLWF_12band/ref/H3S.pw2wan.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/MLWF_12band/ref/H3S.pw2wan.in new file mode 100644 index 0000000..b18113d --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/MLWF_12band/ref/H3S.pw2wan.in @@ -0,0 +1,6 @@ +&inputpp + outdir='../work/' + prefix='H3S', + seedname = 'H3S' + write_unk = .false. +/ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/MLWF_12band/ref/H3S.win b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/MLWF_12band/ref/H3S.win new file mode 100644 index 0000000..81aef0f --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/MLWF_12band/ref/H3S.win @@ -0,0 +1,566 @@ +num_bands = 20 +num_wann = 12 +num_iter = 500 +num_print_cycles = 50 + +dis_win_max = 55 +dis_win_min = -100 +dis_num_iter = 200 +dis_mix_ratio = 0.2 + + + +! SYSTEM + +begin unit_cell_cart +Bohr + 2.80517625 2.80517625 2.80517625 + -2.80517625 2.80517625 2.80517625 + -2.80517625 -2.80517625 2.80517625 +end unit_cell_cart + + +begin atoms_frac + S 0.00000 0.00000 0.00000 + H 0.50000 -0.50000 0.00000 + H 0.00000 0.50000 -0.50000 + H 0.50000 0.00000 0.50000 +end atoms_frac + + +begin projections +S:l=0; l=1; l=2 +H:l=0 +end projections + + +begin kpoint_path +G 0.00 0.00 0.00 H 0.50 -0.50 -0.50 +H 0.50 -0.50 -0.50 N 0.50 0.00 0.00 +N 0.50 0.00 0.00 G 0.00 0.00 0.00 +G 0.00 0.00 0.00 P 0.25 -0.25 0.25 +P 0.25 -0.25 0.25 N 0.50 0.00 0.00 +end kpoint_path + +write_hr = .true. +bands_plot = .true. + + +! 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Valerio Vitale (Cambridge) | + | David Vanderbilt (Rutgers University) | + | Nicola Marzari (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | Arash A. Mostofi (Imperial College London) | + | Jonathan R. Yates (University of Oxford) | + | | + | For the full list of Wannier90 3.x authors, | + | please check the code documentation and the | + | README on the GitHub page of the code | + | | + | | + | Please cite | + | | + | [ref] "Wannier90 as a community code: | + | new features and applications", | + | G. Pizzi et al., J. Phys. Cond. Matt. 32, | + | 165902 (2020). | + | http://doi.org/10.1088/1361-648X/ab51ff | + | | + | in any publications arising from the use of | + | this code. For the method please cite | + | | + | [ref] "Maximally Localized Generalised Wannier | + | Functions for Composite Energy Bands" | + | N. Marzari and D. Vanderbilt | + | Phys. Rev. B 56 12847 (1997) | + | | + | [ref] "Maximally Localized Wannier Functions | + | for Entangled Energy Bands" | + | I. Souza, N. Marzari and D. Vanderbilt | + | Phys. Rev. B 65 035109 (2001) | + | | + | | + | Copyright (c) 1996-2020 | + | The Wannier90 Developer Group and | + | individual contributors | + | | + | Release: 3.1.0 5th March 2020 | + | | + | This program is free software; you can | + | redistribute it and/or modify it under the terms | + | of the GNU General Public License as published by | + | the Free Software Foundation; either version 2 of | + | the License, or (at your option) any later version| + | | + | This program is distributed in the hope that it | + | will be useful, but WITHOUT ANY WARRANTY; without | + | even the implied warranty of MERCHANTABILITY or | + | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | + | General Public License for more details. | + | | + | You should have received a copy of the GNU General| + | Public License along with this program; if not, | + | write to the Free Software Foundation, Inc., | + | 675 Mass Ave, Cambridge, MA 02139, USA. | + | | + +---------------------------------------------------+ + | Execution started on 1May2022 at 09:42:34 | + +---------------------------------------------------+ + + ****************************************************************************** + * -> Using CODATA 2006 constant values * + * (http://physics.nist.gov/cuu/Constants/index.html) * + * -> Using Bohr value from CODATA * + ****************************************************************************** + + + Running in serial (with parallel executable) + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 1.484435 1.484435 1.484435 + a_2 -1.484435 1.484435 1.484435 + a_3 -1.484435 -1.484435 1.484435 + + Unit Cell Volume: 13.08410 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 2.116355 0.000000 2.116355 + b_2 -2.116355 2.116355 0.000000 + b_3 0.000000 -2.116355 2.116355 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | S 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + | H 1 0.50000 -0.50000 0.00000 | 1.48444 0.00000 0.00000 | + | H 2 0.00000 0.50000 -0.50000 | 0.00000 1.48444 0.00000 | + | H 3 0.50000 0.00000 0.50000 | 0.00000 0.00000 1.48444 | + *----------------------------------------------------------------------------* + ------------ + K-POINT GRID + ------------ + + Grid size = 8 x 8 x 8 Total points = 512 + + + *---------------------------------- MAIN ------------------------------------* + | Number of Wannier Functions : 12 | + | Number of Objective Wannier Functions : 12 | + | Number of input Bloch states : 20 | + | Output verbosity (1=low, 5=high) : 1 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + | Post-processing setup (write *.nnkp) : F | + | Using Gamma-only branch of algorithms : F | + *----------------------------------------------------------------------------* + *------------------------------- WANNIERISE ---------------------------------* + | Total number of iterations : 500 | + | Number of CG steps before reset : 5 | + | Trial step length for line search : 2.000 | + | Convergence tolerence : 0.100E-09 | + | Convergence window : -1 | + | Iterations between writing output : 50 | + | Iterations between backing up to disk : 100 | + | Write r^2_nm to file : F | + | Write xyz WF centres to file : F | + | Write on-site energies <0n|H|0n> to file : F | + | Use guiding centre to control phases : F | + | Use phases for initial projections : F | + *----------------------------------------------------------------------------* + *------------------------------- DISENTANGLE --------------------------------* + | Using band disentanglement : T | + | Total number of iterations : 200 | + | Mixing ratio : 0.200 | + | Convergence tolerence : 1.000E-10 | + | Convergence window : 3 | + *----------------------------------------------------------------------------* + *-------------------------------- PLOTTING ----------------------------------* + | Plotting interpolated bandstructure : T | + | Number of K-path sections : 5 | + | Divisions along first K-path section : 100 | + | Output format : gnuplot | + | Output mode : s-k | + *----------------------------------------------------------------------------* + | K-space path sections: | + | From: G 0.000 0.000 0.000 To: H 0.500 -0.500 -0.500 | + | From: H 0.500 -0.500 -0.500 To: N 0.500 0.000 0.000 | + | From: N 0.500 0.000 0.000 To: G 0.000 0.000 0.000 | + | From: G 0.000 0.000 0.000 To: P 0.250 -0.250 0.250 | + | From: P 0.250 -0.250 0.250 To: N 0.500 0.000 0.000 | + *----------------------------------------------------------------------------* + | Plotting Hamiltonian in WF basis : T | + *----------------------------------------------------------------------------* + Time to read parameters 0.063 (sec) + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 0.374122 12 | + | 2 0.529089 6 | + | 3 0.647999 24 | + | 4 0.748245 12 | + | 5 0.836563 24 | + | 6 0.916409 8 | + | 7 0.989835 48 | + | 8 1.058178 6 | + | 9 1.122367 36 | + | 10 1.183079 24 | + | 11 1.240823 24 | + | 12 1.295998 24 | + | 13 1.348917 72 | + | 14 1.448969 48 | + | 15 1.496489 12 | + | 16 1.542546 48 | + | 17 1.587267 30 | + | 18 1.630761 72 | + | 19 1.673126 24 | + | 20 1.714444 48 | + | 21 1.754789 24 | + | 22 1.794228 48 | + | 23 1.832817 8 | + | 24 1.870612 84 | + | 25 1.907657 24 | + | 26 1.943997 96 | + | 27 1.979669 48 | + | 28 2.014710 24 | + | 29 2.083025 96 | + | 30 2.116355 6 | + | 31 2.149169 96 | + | 32 2.181489 48 | + | 33 2.213337 48 | + | 34 2.244734 36 | + | 35 2.275697 120 | + | 36 2.306245 24 | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | The following shells are used: 1 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 12 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 -0.264544 0.264544 0.000000 1.786129 | + | 2 0.264544 0.000000 0.264544 1.786129 | + | 3 0.000000 0.264544 0.264544 1.786129 | + | 4 0.000000 -0.264544 0.264544 1.786129 | + | 5 -0.264544 0.000000 0.264544 1.786129 | + | 6 0.000000 0.264544 -0.264544 1.786129 | + | 7 0.264544 0.264544 0.000000 1.786129 | + | 8 0.264544 -0.264544 0.000000 1.786129 | + | 9 0.264544 0.000000 -0.264544 1.786129 | + | 10 -0.264544 0.000000 -0.264544 1.786129 | + | 11 -0.264544 -0.264544 0.000000 1.786129 | + | 12 0.000000 -0.264544 -0.264544 1.786129 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 -0.264544 0.264544 0.000000 | + | 2 0.264544 0.000000 0.264544 | + | 3 0.000000 0.264544 0.264544 | + | 4 0.000000 -0.264544 0.264544 | + | 5 -0.264544 0.000000 0.264544 | + | 6 0.264544 0.264544 0.000000 | + +----------------------------------------------------------------------------+ + + Time to get kmesh 0.239 (sec) + *============================================================================* + | MEMORY ESTIMATE | + | Maximum RAM allocated during each phase of the calculation | + *============================================================================* + | Disentanglement 56.41 Mb | + | Wannierise: 36.57 Mb | + | plot_wannier: 36.57 Mb | + *----------------------------------------------------------------------------* + + Starting a new Wannier90 calculation ... + + + Reading overlaps from H3S.mmn : Created on 1May2022 at 9:42:13 + + Reading projections from H3S.amn : Created on 1May2022 at 9:40:57 + + Time to read overlaps 3.170 (sec) + + *------------------------------- DISENTANGLE --------------------------------* + +----------------------------------------------------------------------------+ + | Energy Windows | + | --------------- | + | Outer: -100.00000 to 55.00000 (eV) | + | No frozen states were specified | + +----------------------------------------------------------------------------+ + Number of target bands to extract: 12 + + Unitarised projection of Wannier functions + ------------------------------------------ + A_mn = --> S = A.A^+ --> U = S^-1/2.A + In dis_project... done + No inner window (linner = F) + + Extraction of optimally-connected subspace + ------------------------------------------ + +---------------------------------------------------------------------+<-- DIS + | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS + +---------------------------------------------------------------------+<-- DIS + 1 7.68321280 7.06209660 8.795E-02 0.00 <-- DIS + 2 7.55600372 7.00466335 7.871E-02 0.17 <-- DIS + 3 7.44318550 6.95551704 7.011E-02 0.33 <-- DIS + 4 7.34345705 6.91314749 6.225E-02 0.49 <-- DIS + 5 7.25549317 6.87637332 5.513E-02 0.65 <-- DIS + 6 7.17801057 6.84425871 4.876E-02 0.81 <-- DIS + 7 7.10980541 6.81605421 4.310E-02 0.97 <-- DIS + 8 7.04977236 6.79115382 3.808E-02 1.13 <-- DIS + 9 6.99691188 6.76906334 3.366E-02 1.30 <-- DIS + 10 6.95033016 6.74937659 2.977E-02 1.46 <-- DIS + 11 6.90923462 6.73175748 2.636E-02 1.62 <-- DIS + 12 6.87292692 6.71592610 2.338E-02 1.78 <-- DIS + 13 6.84079482 6.70164799 2.076E-02 1.95 <-- DIS + 14 6.81230355 6.68872566 1.848E-02 2.11 <-- DIS + 15 6.78698742 6.67699191 1.647E-02 2.27 <-- DIS + 16 6.76444171 6.66630450 1.472E-02 2.43 <-- DIS + 17 6.74431530 6.65654188 1.319E-02 2.59 <-- DIS + 18 6.72630387 6.64759969 1.184E-02 2.75 <-- DIS + 19 6.71014385 6.63938799 1.066E-02 2.92 <-- DIS + 20 6.69560703 6.63182893 9.617E-03 3.08 <-- DIS + 21 6.68249580 6.62485488 8.701E-03 3.24 <-- DIS + 22 6.67063899 6.61840687 7.892E-03 3.40 <-- DIS + 23 6.65988826 6.61243330 7.177E-03 3.56 <-- DIS + 24 6.65011496 6.60688886 6.543E-03 3.72 <-- DIS + 25 6.64120735 6.60173362 5.979E-03 3.88 <-- DIS + 26 6.63306832 6.59693230 5.478E-03 4.04 <-- DIS + 27 6.62561334 6.59245362 5.030E-03 4.21 <-- DIS + 28 6.61876868 6.58826979 4.629E-03 4.37 <-- DIS + 29 6.61246999 6.58435600 4.270E-03 4.53 <-- DIS + 30 6.60666093 6.58069009 3.947E-03 4.69 <-- DIS + 31 6.60129214 6.57725218 3.655E-03 4.85 <-- DIS + 32 6.59632024 6.57402441 3.392E-03 5.02 <-- DIS + 33 6.59170706 6.57099067 3.153E-03 5.18 <-- DIS + 34 6.58741891 6.56813642 2.936E-03 5.34 <-- DIS + 35 6.58342602 6.56544850 2.738E-03 5.50 <-- DIS + 36 6.57970198 6.56291496 2.558E-03 5.66 <-- DIS + 37 6.57622335 6.56052493 2.393E-03 5.83 <-- DIS + 38 6.57296923 6.55826850 2.242E-03 5.99 <-- DIS + 39 6.56992099 6.55613664 2.103E-03 6.15 <-- DIS + 40 6.56706194 6.55412105 1.974E-03 6.31 <-- DIS + 41 6.56437710 6.55221415 1.856E-03 6.47 <-- DIS + 42 6.56185302 6.55040897 1.747E-03 6.63 <-- DIS + 43 6.55947756 6.54869908 1.646E-03 6.79 <-- DIS + 44 6.55723976 6.54707858 1.552E-03 6.96 <-- DIS + 45 6.55512968 6.54554201 1.465E-03 7.12 <-- DIS + 46 6.55313831 6.54408430 1.384E-03 7.28 <-- DIS + 47 6.55125743 6.54270078 1.308E-03 7.46 <-- DIS + 48 6.54947957 6.54138712 1.237E-03 7.62 <-- DIS + 49 6.54779789 6.54013927 1.171E-03 7.78 <-- DIS + 50 6.54620612 6.53895348 1.109E-03 7.95 <-- DIS + 51 6.54469852 6.53782627 1.051E-03 8.11 <-- DIS + 52 6.54326981 6.53675437 9.967E-04 8.27 <-- DIS + 53 6.54191510 6.53573474 9.456E-04 8.43 <-- DIS + 54 6.54062992 6.53476454 8.976E-04 8.60 <-- DIS + 55 6.53941010 6.53384110 8.523E-04 8.76 <-- DIS + 56 6.53825181 6.53296193 8.097E-04 8.92 <-- DIS + 57 6.53715146 6.53212469 7.695E-04 9.08 <-- DIS + 58 6.53610575 6.53132719 7.316E-04 9.25 <-- DIS + 59 6.53511159 6.53056736 6.958E-04 9.42 <-- DIS + 60 6.53416610 6.52984326 6.620E-04 9.61 <-- DIS + 61 6.53326661 6.52915308 6.300E-04 9.77 <-- DIS + 62 6.53241061 6.52849508 5.998E-04 9.94 <-- DIS + 63 6.53159576 6.52786766 5.711E-04 10.10 <-- DIS + 64 6.53081987 6.52726928 5.440E-04 10.26 <-- DIS + 65 6.53008088 6.52669849 5.182E-04 10.42 <-- DIS + 66 6.52937685 6.52615395 4.938E-04 10.58 <-- DIS + 67 6.52870599 6.52563436 4.707E-04 10.75 <-- DIS + 68 6.52806658 6.52513850 4.487E-04 10.91 <-- DIS + 69 6.52745703 6.52466523 4.279E-04 11.07 <-- DIS + 70 6.52687582 6.52421345 4.081E-04 11.23 <-- DIS + 71 6.52632153 6.52378213 3.893E-04 11.39 <-- DIS + 72 6.52579282 6.52337029 3.714E-04 11.55 <-- DIS + 73 6.52528842 6.52297701 3.543E-04 11.71 <-- DIS + 74 6.52480714 6.52260140 3.382E-04 11.87 <-- DIS + 75 6.52434785 6.52224264 3.228E-04 12.03 <-- DIS + 76 6.52390948 6.52189994 3.081E-04 12.19 <-- DIS + 77 6.52349101 6.52157253 2.942E-04 12.35 <-- DIS + 78 6.52309150 6.52125971 2.809E-04 12.51 <-- DIS + 79 6.52271002 6.52096080 2.682E-04 12.67 <-- DIS + 80 6.52234573 6.52067515 2.562E-04 12.84 <-- DIS + 81 6.52199781 6.52040216 2.447E-04 13.00 <-- DIS + 82 6.52166549 6.52014123 2.338E-04 13.16 <-- DIS + 83 6.52134803 6.51989182 2.233E-04 13.32 <-- DIS + 84 6.52104473 6.51965340 2.134E-04 13.48 <-- DIS + 85 6.52075494 6.51942547 2.039E-04 13.64 <-- DIS + 86 6.52047803 6.51920755 1.949E-04 13.80 <-- DIS + 87 6.52021340 6.51899919 1.863E-04 13.96 <-- DIS + 88 6.51996048 6.51879995 1.780E-04 14.12 <-- DIS + 89 6.51971874 6.51860942 1.702E-04 14.28 <-- DIS + 90 6.51948767 6.51842721 1.627E-04 14.44 <-- DIS + 91 6.51926676 6.51825294 1.555E-04 14.60 <-- DIS + 92 6.51905557 6.51808626 1.487E-04 14.76 <-- DIS + 93 6.51885365 6.51792683 1.422E-04 14.92 <-- DIS + 94 6.51866058 6.51777432 1.360E-04 15.08 <-- DIS + 95 6.51847595 6.51762843 1.300E-04 15.24 <-- DIS + 96 6.51829939 6.51748886 1.244E-04 15.40 <-- DIS + 97 6.51813053 6.51735532 1.189E-04 15.56 <-- DIS + 98 6.51796903 6.51722756 1.138E-04 15.72 <-- DIS + 99 6.51781456 6.51710532 1.088E-04 15.88 <-- DIS + 100 6.51766680 6.51698835 1.041E-04 16.04 <-- DIS + 101 6.51752545 6.51687641 9.959E-05 16.20 <-- DIS + 102 6.51739023 6.51676930 9.528E-05 16.36 <-- DIS + 103 6.51726086 6.51666678 9.116E-05 16.52 <-- DIS + 104 6.51713708 6.51656868 8.723E-05 16.68 <-- DIS + 105 6.51701866 6.51647478 8.346E-05 16.84 <-- DIS + 106 6.51690534 6.51638490 7.987E-05 17.00 <-- DIS + 107 6.51679690 6.51629888 7.643E-05 17.16 <-- DIS + 108 6.51669313 6.51621653 7.314E-05 17.32 <-- DIS + 109 6.51659383 6.51613771 7.000E-05 17.48 <-- DIS + 110 6.51649879 6.51606225 6.699E-05 17.64 <-- DIS + 111 6.51640783 6.51599001 6.412E-05 17.81 <-- DIS + 112 6.51632077 6.51592085 6.138E-05 17.97 <-- DIS + 113 6.51623744 6.51585464 5.875E-05 18.13 <-- DIS + 114 6.51615768 6.51579125 5.624E-05 18.29 <-- DIS + 115 6.51608132 6.51573055 5.383E-05 18.45 <-- DIS + 116 6.51600823 6.51567243 5.154E-05 18.61 <-- DIS + 117 6.51593826 6.51561678 4.934E-05 18.77 <-- DIS + 118 6.51587127 6.51556349 4.724E-05 18.93 <-- DIS + 119 6.51580714 6.51551246 4.523E-05 19.09 <-- DIS + 120 6.51574573 6.51546360 4.330E-05 19.25 <-- DIS + 121 6.51568694 6.51541680 4.146E-05 19.42 <-- DIS + 122 6.51563065 6.51537198 3.970E-05 19.58 <-- DIS + 123 6.51557674 6.51532906 3.802E-05 19.74 <-- DIS + 124 6.51552513 6.51528795 3.640E-05 19.90 <-- DIS + 125 6.51547570 6.51524857 3.486E-05 20.06 <-- DIS + 126 6.51542837 6.51521086 3.338E-05 20.22 <-- DIS + 127 6.51538304 6.51517474 3.197E-05 20.38 <-- DIS + 128 6.51533963 6.51514014 3.062E-05 20.54 <-- DIS + 129 6.51529806 6.51510700 2.933E-05 20.70 <-- DIS + 130 6.51525824 6.51507525 2.809E-05 20.86 <-- DIS + 131 6.51522011 6.51504483 2.690E-05 21.02 <-- DIS + 132 6.51518358 6.51501570 2.577E-05 21.18 <-- DIS + 133 6.51514859 6.51498779 2.468E-05 21.34 <-- DIS + 134 6.51511508 6.51496105 2.364E-05 21.51 <-- DIS + 135 6.51508298 6.51493543 2.265E-05 21.67 <-- DIS + 136 6.51505223 6.51491089 2.170E-05 21.83 <-- DIS + 137 6.51502277 6.51488737 2.078E-05 21.99 <-- DIS + 138 6.51499455 6.51486484 1.991E-05 22.15 <-- DIS + 139 6.51496752 6.51484326 1.907E-05 22.31 <-- DIS + 140 6.51494162 6.51482257 1.827E-05 22.47 <-- DIS + 141 6.51491681 6.51480276 1.751E-05 22.63 <-- DIS + 142 6.51489304 6.51478377 1.677E-05 22.79 <-- DIS + 143 6.51487027 6.51476557 1.607E-05 22.95 <-- DIS + 144 6.51484845 6.51474813 1.540E-05 23.11 <-- DIS + 145 6.51482754 6.51473142 1.475E-05 23.27 <-- DIS + 146 6.51480751 6.51471541 1.414E-05 23.43 <-- DIS + 147 6.51478831 6.51470007 1.355E-05 23.60 <-- DIS + 148 6.51476992 6.51468536 1.298E-05 23.76 <-- DIS + 149 6.51475230 6.51467127 1.244E-05 23.92 <-- DIS + 150 6.51473541 6.51465777 1.192E-05 24.08 <-- DIS + 151 6.51471923 6.51464482 1.142E-05 24.24 <-- DIS + 152 6.51470372 6.51463242 1.094E-05 24.41 <-- DIS + 153 6.51468886 6.51462053 1.049E-05 24.57 <-- DIS + 154 6.51467462 6.51460913 1.005E-05 24.73 <-- DIS + 155 6.51466097 6.51459821 9.633E-06 24.89 <-- DIS + 156 6.51464789 6.51458774 9.232E-06 25.05 <-- DIS + 157 6.51463535 6.51457771 8.848E-06 25.21 <-- DIS + 158 6.51462334 6.51456809 8.480E-06 25.37 <-- DIS + 159 6.51461182 6.51455887 8.128E-06 25.53 <-- DIS + 160 6.51460078 6.51455003 7.790E-06 25.69 <-- DIS + 161 6.51459021 6.51454156 7.467E-06 25.85 <-- DIS + 162 6.51458007 6.51453344 7.157E-06 26.01 <-- DIS + 163 6.51457035 6.51452566 6.860E-06 26.17 <-- DIS + 164 6.51456103 6.51451820 6.575E-06 26.33 <-- DIS + 165 6.51455211 6.51451105 6.303E-06 26.49 <-- DIS + 166 6.51454355 6.51450419 6.042E-06 26.65 <-- DIS + 167 6.51453534 6.51449762 5.791E-06 26.81 <-- DIS + 168 6.51452748 6.51449131 5.552E-06 26.98 <-- DIS + 169 6.51451994 6.51448527 5.322E-06 27.14 <-- DIS + 170 6.51451272 6.51447948 5.102E-06 27.30 <-- DIS + 171 6.51450579 6.51447393 4.891E-06 27.46 <-- DIS + 172 6.51449915 6.51446860 4.688E-06 27.62 <-- DIS + 173 6.51449278 6.51446350 4.495E-06 27.78 <-- DIS + 174 6.51448668 6.51445861 4.309E-06 27.95 <-- DIS + 175 6.51448083 6.51445391 4.131E-06 28.11 <-- DIS + 176 6.51447522 6.51444942 3.960E-06 28.27 <-- DIS + 177 6.51446984 6.51444510 3.797E-06 28.43 <-- DIS + 178 6.51446468 6.51444097 3.640E-06 28.59 <-- DIS + 179 6.51445974 6.51443700 3.490E-06 28.75 <-- DIS + 180 6.51445500 6.51443320 3.346E-06 28.91 <-- DIS + 181 6.51445046 6.51442955 3.208E-06 29.08 <-- DIS + 182 6.51444610 6.51442606 3.076E-06 29.24 <-- DIS + 183 6.51444192 6.51442271 2.950E-06 29.40 <-- DIS + 184 6.51443792 6.51441949 2.828E-06 29.56 <-- DIS + 185 6.51443408 6.51441641 2.712E-06 29.72 <-- DIS + 186 6.51443039 6.51441345 2.600E-06 29.88 <-- DIS + 187 6.51442686 6.51441062 2.493E-06 30.04 <-- DIS + 188 6.51442348 6.51440790 2.391E-06 30.20 <-- DIS + 189 6.51442023 6.51440530 2.292E-06 30.36 <-- DIS + 190 6.51441712 6.51440280 2.198E-06 30.53 <-- DIS + 191 6.51441413 6.51440040 2.108E-06 30.69 <-- DIS + 192 6.51441127 6.51439810 2.021E-06 30.85 <-- DIS + 193 6.51440852 6.51439590 1.938E-06 31.01 <-- DIS + 194 6.51440589 6.51439378 1.859E-06 31.17 <-- DIS + 195 6.51440337 6.51439176 1.782E-06 31.33 <-- DIS + 196 6.51440095 6.51438981 1.709E-06 31.49 <-- DIS + 197 6.51439863 6.51438795 1.639E-06 31.65 <-- DIS + 198 6.51439640 6.51438616 1.572E-06 31.81 <-- DIS + 199 6.51439427 6.51438445 1.508E-06 31.97 <-- DIS + 200 6.51439222 6.51438280 1.446E-06 32.13 <-- DIS + + <<< Warning: Maximum number of disentanglement iterations reached >>> + <<< Disentanglement convergence criteria not satisfied >>> + + Final Omega_I 6.51438280 (Ang^2) + + +----------------------------------------------------------------------------+ + + Time to disentangle bands 32.575 (sec) + + Writing checkpoint file H3S.chk... done + + + *------------------------------- WANNIERISE ---------------------------------* + +--------------------------------------------------------------------+<-- CONV + | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV + +--------------------------------------------------------------------+<-- CONV + + ------------------------------------------------------------------------------ + Initial State + WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) 0.78004734 + WF centre and spread 2 ( -0.000000, -0.000000, -0.000000 ) 0.89664199 + WF centre and spread 3 ( 0.000000, -0.000000, 0.000000 ) 0.89661577 + WF centre and spread 4 ( -0.000000, 0.000000, -0.000000 ) 0.89661577 + WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.10983848 + WF centre and spread 6 ( 0.000000, -0.000000, -0.000000 ) 1.26402535 + WF centre and spread 7 ( -0.000000, -0.000000, 0.000000 ) 1.26402535 + WF centre and spread 8 ( 0.000000, -0.000000, 0.000000 ) 1.10979257 + WF centre and spread 9 ( -0.000000, -0.000000, -0.000000 ) 1.26401403 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.64342057 + WF centre and spread 11 ( 0.000000, 1.484435, 0.000000 ) 0.64342057 + WF centre and spread 12 ( -0.000000, 0.000000, 1.484435 ) 0.64176918 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 11.41022696 + + 0 0.114E+02 0.0000000000 11.4102269644 32.44 <-- CONV + O_D= 0.0000000 O_OD= 4.8958442 O_TOT= 11.4102270 <-- SPRD + ------------------------------------------------------------------------------ + Cycle: 1 + WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) 0.75300963 + WF centre and spread 2 ( -0.000000, -0.000000, -0.000000 ) 0.87896334 + WF centre and spread 3 ( 0.000000, 0.000000, 0.000000 ) 0.87883446 + WF centre and spread 4 ( -0.000000, 0.000000, 0.000000 ) 0.87883446 + WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.11676040 + WF centre and spread 6 ( 0.000000, -0.000000, -0.000000 ) 1.26190880 + WF centre and spread 7 ( -0.000000, -0.000000, 0.000000 ) 1.26190880 + WF centre and spread 8 ( 0.000000, -0.000000, 0.000000 ) 1.11678279 + WF centre and spread 9 ( -0.000000, -0.000000, -0.000000 ) 1.26190823 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.60391213 + WF centre and spread 11 ( 0.000000, 1.484435, 0.000000 ) 0.60391213 + WF centre and spread 12 ( -0.000000, 0.000000, 1.484435 ) 0.60283607 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 11.21957122 + + 1 -0.191E+00 0.1362022751 11.2195712224 32.65 <-- CONV + O_D= 0.0000000 O_OD= 4.7051884 O_TOT= 11.2195712 <-- SPRD + Delta: O_D= -0.8785719E-15 O_OD= -0.1906557E+00 O_TOT= -0.1906557E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 50 + WF centre and spread 1 ( -0.000000, -0.000000, 0.000000 ) 0.69498610 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 0.85507816 + WF centre and spread 3 ( -0.000000, 0.000000, 0.000000 ) 0.85491294 + WF centre and spread 4 ( 0.000003, 0.000000, -0.000000 ) 0.85491294 + WF centre and spread 5 ( 0.000000, -0.000000, 0.000000 ) 1.18996022 + WF centre and spread 6 ( 0.000000, -0.000000, -0.000000 ) 1.26388132 + WF centre and spread 7 ( -0.000000, -0.000000, 0.000000 ) 1.26388132 + WF centre and spread 8 ( 0.000000, -0.000000, 0.000000 ) 1.19001065 + WF centre and spread 9 ( -0.000003, -0.000000, -0.000000 ) 1.26385943 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.50879796 + WF centre and spread 11 ( 0.000000, 1.484435, 0.000000 ) 0.50879796 + WF centre and spread 12 ( -0.000000, -0.000000, 1.484435 ) 0.50819539 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 10.95727439 + + 50 -0.110E-05 0.0003503059 10.9572743877 42.66 <-- CONV + O_D= 0.0000000 O_OD= 4.4428916 O_TOT= 10.9572744 <-- SPRD + Delta: O_D= -0.3504648E-12 O_OD= -0.1096807E-05 O_TOT= -0.1096807E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 100 + WF centre and spread 1 ( 0.000477, -0.000002, 0.000004 ) 0.69519870 + WF centre and spread 2 ( -0.000104, 0.000000, -0.000006 ) 0.85508382 + WF centre and spread 3 ( -0.000776, 0.000000, 0.000000 ) 0.85490480 + WF centre and spread 4 ( 0.001223, 0.000002, -0.000000 ) 0.85490482 + WF centre and spread 5 ( 0.000058, -0.000000, 0.000003 ) 1.18969452 + WF centre and spread 6 ( 0.000105, 0.000000, -0.000000 ) 1.26388983 + WF centre and spread 7 ( -0.000000, -0.000000, 0.000000 ) 1.26388985 + WF centre and spread 8 ( 0.000237, -0.000001, 0.000000 ) 1.19000437 + WF centre and spread 9 ( -0.001242, -0.000000, -0.000000 ) 1.26386591 + WF centre and spread 10 ( 1.484435, -0.000000, 0.000000 ) 0.50880671 + WF centre and spread 11 ( 0.000003, 1.484435, 0.000000 ) 0.50880671 + WF centre and spread 12 ( 0.000001, -0.000000, 1.484435 ) 0.50817292 + Sum of centres and spreads ( 1.484418, 1.484435, 1.484435 ) 10.95722297 + + 100 -0.902E-05 0.0005729374 10.9572229671 52.42 <-- CONV + O_D= 0.0000000 O_OD= 4.4428401 O_TOT= 10.9572230 <-- SPRD + Delta: O_D= 0.2846674E-07 O_OD= -0.9052099E-05 O_TOT= -0.9023633E-05 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file H3S.chk... done + + Cycle: 150 + WF centre and spread 1 ( 0.592960, -0.043260, 0.053551 ) 0.48335727 + WF centre and spread 2 ( -0.203621, -0.000137, -0.381419 ) 0.72495500 + WF centre and spread 3 ( -0.621151, -0.005861, 0.037527 ) 0.52343859 + WF centre and spread 4 ( 0.416184, 0.073076, 0.000073 ) 0.89121567 + WF centre and spread 5 ( -0.011514, -0.001165, 0.325498 ) 1.02063304 + WF centre and spread 6 ( 0.219723, -0.000069, -0.059596 ) 1.18364020 + WF centre and spread 7 ( 0.000047, 0.000157, -0.000209 ) 1.26346711 + WF centre and spread 8 ( 0.025233, -0.048256, 0.025961 ) 1.07785871 + WF centre and spread 9 ( -0.416236, 0.026085, -0.000052 ) 0.89084745 + WF centre and spread 10 ( 1.485107, -0.000184, 0.000532 ) 0.51681074 + WF centre and spread 11 ( -0.000058, 1.484441, 0.000298 ) 0.51340950 + WF centre and spread 12 ( -0.000228, -0.000040, 1.484431 ) 0.51057003 + Sum of centres and spreads ( 1.486447, 1.484787, 1.486595 ) 9.60020331 + + 150 -0.476E-01 0.0733800203 9.6002033095 62.52 <-- CONV + O_D= 0.0020156 O_OD= 3.0838049 O_TOT= 9.6002033 <-- SPRD + Delta: O_D= -0.1475925E-02 O_OD= -0.4610748E-01 O_TOT= -0.4758340E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 200 + WF centre and spread 1 ( 0.488408, -0.196690, 0.235636 ) 0.72985492 + WF centre and spread 2 ( -0.339596, -0.077090, -0.494505 ) 0.66825729 + WF centre and spread 3 ( -0.502496, -0.165765, 0.135424 ) 0.76488242 + WF centre and spread 4 ( 0.379536, 0.470579, 0.096637 ) 0.66028596 + WF centre and spread 5 ( -0.061458, -0.002819, 0.556245 ) 0.71022844 + WF centre and spread 6 ( 0.409420, -0.101415, -0.446475 ) 0.65861217 + WF centre and spread 7 ( 0.014312, 0.153857, -0.166816 ) 1.18566941 + WF centre and spread 8 ( -0.017696, -0.556395, 0.026950 ) 0.71099079 + WF centre and spread 9 ( -0.370427, 0.476219, 0.056426 ) 0.67369477 + WF centre and spread 10 ( 1.484419, -0.000453, 0.000417 ) 0.51894225 + WF centre and spread 11 ( 0.000038, 1.484500, -0.000172 ) 0.51427040 + WF centre and spread 12 ( -0.000184, 0.000152, 1.484343 ) 0.51440906 + Sum of centres and spreads ( 1.484276, 1.484679, 1.484108 ) 8.31009787 + + 200 -0.342E-02 0.0258871122 8.3100978679 72.85 <-- CONV + O_D= 0.0017848 O_OD= 1.7939302 O_TOT= 8.3100979 <-- SPRD + Delta: O_D= 0.6242521E-05 O_OD= -0.3424554E-02 O_TOT= -0.3418312E-02 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file H3S.chk... done + + Cycle: 250 + WF centre and spread 1 ( 0.445880, -0.231434, 0.265140 ) 0.75340049 + WF centre and spread 2 ( -0.346790, -0.159947, -0.463336 ) 0.69192278 + WF centre and spread 3 ( -0.467226, -0.196701, 0.176462 ) 0.79043873 + WF centre and spread 4 ( 0.372468, 0.439430, 0.186545 ) 0.68523175 + WF centre and spread 5 ( -0.053047, 0.005598, 0.517336 ) 0.78063777 + WF centre and spread 6 ( 0.400115, -0.184663, -0.417244 ) 0.68361042 + WF centre and spread 7 ( 0.043756, 0.389747, -0.401762 ) 0.77695798 + WF centre and spread 8 ( -0.018902, -0.516230, 0.017496 ) 0.78409727 + WF centre and spread 9 ( -0.376040, 0.452134, 0.121237 ) 0.69161890 + WF centre and spread 10 ( 1.484466, -0.000174, 0.000136 ) 0.51927465 + WF centre and spread 11 ( 0.000007, 1.484434, -0.000115 ) 0.51597507 + WF centre and spread 12 ( -0.000185, 0.000205, 1.484429 ) 0.51605277 + Sum of centres and spreads ( 1.484502, 1.482401, 1.486324 ) 8.18921860 + + 250 -0.410E-03 0.0068289381 8.1892186009 83.24 <-- CONV + O_D= 0.0013769 O_OD= 1.6734589 O_TOT= 8.1892186 <-- SPRD + Delta: O_D= -0.3102502E-04 O_OD= -0.3791662E-03 O_TOT= -0.4101912E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 300 + WF centre and spread 1 ( 0.431856, -0.257798, 0.288516 ) 0.73451975 + WF centre and spread 2 ( -0.362007, -0.155640, -0.456621 ) 0.68700929 + WF centre and spread 3 ( -0.463354, -0.223614, 0.209603 ) 0.76379131 + WF centre and spread 4 ( 0.383780, 0.429149, 0.188084 ) 0.68472415 + WF centre and spread 5 ( -0.045085, 0.039283, 0.494032 ) 0.81705391 + WF centre and spread 6 ( 0.406631, -0.188736, -0.408728 ) 0.68373807 + WF centre and spread 7 ( 0.051446, 0.400208, -0.413335 ) 0.74468407 + WF centre and spread 8 ( -0.016556, -0.492113, -0.015198 ) 0.82272372 + WF centre and spread 9 ( -0.386410, 0.446519, 0.116226 ) 0.68804387 + WF centre and spread 10 ( 1.484473, -0.000106, 0.000083 ) 0.52016941 + WF centre and spread 11 ( -0.000001, 1.484399, -0.000206 ) 0.51648361 + WF centre and spread 12 ( -0.000158, 0.000295, 1.484467 ) 0.51651241 + Sum of centres and spreads ( 1.484615, 1.481845, 1.486923 ) 8.17945359 + + 300 -0.171E-03 0.0041346811 8.1794535859 93.67 <-- CONV + O_D= 0.0013751 O_OD= 1.6636957 O_TOT= 8.1794536 <-- SPRD + Delta: O_D= -0.5376449E-05 O_OD= -0.1655610E-03 O_TOT= -0.1709375E-03 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file H3S.chk... done + + Cycle: 350 + WF centre and spread 1 ( 0.417077, -0.286288, 0.314071 ) 0.70826337 + WF centre and spread 2 ( -0.377600, -0.145803, -0.448866 ) 0.68336811 + WF centre and spread 3 ( -0.458341, -0.255017, 0.246986 ) 0.72652028 + WF centre and spread 4 ( 0.399283, 0.419441, 0.177882 ) 0.68250998 + WF centre and spread 5 ( -0.037108, 0.078691, 0.473005 ) 0.84540979 + WF centre and spread 6 ( 0.416854, -0.181840, -0.401570 ) 0.68153274 + WF centre and spread 7 ( 0.050701, 0.398387, -0.412519 ) 0.74686290 + WF centre and spread 8 ( -0.013185, -0.469904, -0.053666 ) 0.85417643 + WF centre and spread 9 ( -0.397327, 0.439712, 0.107133 ) 0.68536620 + WF centre and spread 10 ( 1.484470, -0.000064, 0.000055 ) 0.52100072 + WF centre and spread 11 ( -0.000010, 1.484376, -0.000274 ) 0.51695590 + WF centre and spread 12 ( -0.000129, 0.000358, 1.484488 ) 0.51703853 + Sum of centres and spreads ( 1.484685, 1.482051, 1.486724 ) 8.16900493 + + 350 -0.233E-03 0.0079145496 8.1690049344 104.13 <-- CONV + O_D= 0.0013997 O_OD= 1.6532224 O_TOT= 8.1690049 <-- SPRD + Delta: O_D= -0.7741101E-05 O_OD= -0.2256662E-03 O_TOT= -0.2334073E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 400 + WF centre and spread 1 ( 0.401968, -0.310022, 0.335346 ) 0.68638950 + WF centre and spread 2 ( -0.390914, -0.135577, -0.438921 ) 0.68389797 + WF centre and spread 3 ( -0.447637, -0.282740, 0.279819 ) 0.69675281 + WF centre and spread 4 ( 0.413289, 0.409202, 0.162463 ) 0.68349818 + WF centre and spread 5 ( -0.030767, 0.115846, 0.459640 ) 0.85994614 + WF centre and spread 6 ( 0.426260, -0.169572, -0.394391 ) 0.68194968 + WF centre and spread 7 ( 0.045445, 0.395547, -0.410261 ) 0.75003899 + WF centre and spread 8 ( -0.010434, -0.455091, -0.089439 ) 0.87220627 + WF centre and spread 9 ( -0.406883, 0.430129, 0.097841 ) 0.68747181 + WF centre and spread 10 ( 1.484457, -0.000037, 0.000029 ) 0.52145796 + WF centre and spread 11 ( -0.000016, 1.484358, -0.000313 ) 0.51738982 + WF centre and spread 12 ( -0.000106, 0.000383, 1.484505 ) 0.51767512 + Sum of centres and spreads ( 1.484660, 1.482426, 1.486319 ) 8.15867427 + + 400 -0.135E-03 0.0039464836 8.1586742691 114.56 <-- CONV + O_D= 0.0014394 O_OD= 1.6428521 O_TOT= 8.1586743 <-- SPRD + Delta: O_D= 0.3639328E-05 O_OD= -0.1383847E-03 O_TOT= -0.1347454E-03 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file H3S.chk... done + + Cycle: 450 + WF centre and spread 1 ( 0.393050, -0.321894, 0.345680 ) 0.67617917 + WF centre and spread 2 ( -0.399311, -0.126914, -0.429494 ) 0.68849046 + WF centre and spread 3 ( -0.437142, -0.298363, 0.299480 ) 0.68274111 + WF centre and spread 4 ( 0.421346, 0.400821, 0.147015 ) 0.68904077 + WF centre and spread 5 ( -0.026392, 0.142796, 0.459296 ) 0.85523701 + WF centre and spread 6 ( 0.430767, -0.157286, -0.389333 ) 0.68642399 + WF centre and spread 7 ( 0.039407, 0.392362, -0.407089 ) 0.75425822 + WF centre and spread 8 ( -0.008812, -0.454115, -0.113810 ) 0.87040988 + WF centre and spread 9 ( -0.412644, 0.420643, 0.090004 ) 0.69360730 + WF centre and spread 10 ( 1.484451, -0.000011, 0.000004 ) 0.52151468 + WF centre and spread 11 ( -0.000016, 1.484346, -0.000349 ) 0.51761314 + WF centre and spread 12 ( -0.000088, 0.000402, 1.484514 ) 0.51807923 + Sum of centres and spreads ( 1.484616, 1.482789, 1.485918 ) 8.15359496 + + 450 -0.595E-04 0.0026190510 8.1535949552 124.95 <-- CONV + O_D= 0.0014831 O_OD= 1.6377290 O_TOT= 8.1535950 <-- SPRD + Delta: O_D= 0.3602715E-05 O_OD= -0.6310899E-04 O_TOT= -0.5950628E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 500 + WF centre and spread 1 ( 0.390567, -0.325429, 0.348707 ) 0.67280934 + WF centre and spread 2 ( -0.403402, -0.122531, -0.423163 ) 0.69286403 + WF centre and spread 3 ( -0.430623, -0.304831, 0.309159 ) 0.67790295 + WF centre and spread 4 ( 0.424335, 0.396102, 0.136125 ) 0.69481068 + WF centre and spread 5 ( -0.023142, 0.158010, 0.462932 ) 0.84574884 + WF centre and spread 6 ( 0.431233, -0.149410, -0.387582 ) 0.69100240 + WF centre and spread 7 ( 0.034301, 0.390250, -0.404725 ) 0.75767023 + WF centre and spread 8 ( -0.007792, -0.458007, -0.125969 ) 0.86271775 + WF centre and spread 9 ( -0.415258, 0.414103, 0.086035 ) 0.69903459 + WF centre and spread 10 ( 1.484453, 0.000012, -0.000004 ) 0.52145051 + WF centre and spread 11 ( -0.000016, 1.484337, -0.000372 ) 0.51777605 + WF centre and spread 12 ( -0.000073, 0.000421, 1.484522 ) 0.51826200 + Sum of centres and spreads ( 1.484584, 1.483027, 1.485666 ) 8.15204938 + + 500 -0.158E-04 0.0016881801 8.1520493850 135.32 <-- CONV + O_D= 0.0015068 O_OD= 1.6361598 O_TOT= 8.1520494 <-- SPRD + Delta: O_D= 0.2964375E-06 O_OD= -0.1607465E-04 O_TOT= -0.1577821E-04 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file H3S.chk... done + + Final State + WF centre and spread 1 ( 0.390567, -0.325429, 0.348707 ) 0.67280934 + WF centre and spread 2 ( -0.403402, -0.122531, -0.423163 ) 0.69286403 + WF centre and spread 3 ( -0.430623, -0.304831, 0.309159 ) 0.67790295 + WF centre and spread 4 ( 0.424335, 0.396102, 0.136125 ) 0.69481068 + WF centre and spread 5 ( -0.023142, 0.158010, 0.462932 ) 0.84574884 + WF centre and spread 6 ( 0.431233, -0.149410, -0.387582 ) 0.69100240 + WF centre and spread 7 ( 0.034301, 0.390250, -0.404725 ) 0.75767023 + WF centre and spread 8 ( -0.007792, -0.458007, -0.125969 ) 0.86271775 + WF centre and spread 9 ( -0.415258, 0.414103, 0.086035 ) 0.69903459 + WF centre and spread 10 ( 1.484453, 0.000012, -0.000004 ) 0.52145051 + WF centre and spread 11 ( -0.000016, 1.484337, -0.000372 ) 0.51777605 + WF centre and spread 12 ( -0.000073, 0.000421, 1.484522 ) 0.51826200 + Sum of centres and spreads ( 1.484584, 1.483027, 1.485666 ) 8.15204938 + + Spreads (Ang^2) Omega I = 6.514382801 + ================ Omega D = 0.001506798 + Omega OD = 1.636159786 + Final Spread (Ang^2) Omega Total = 8.152049385 + ------------------------------------------------------------------------------ + Time for wannierise 102.847 (sec) + + Writing checkpoint file H3S.chk... done + + *---------------------------------------------------------------------------* + | PLOTTING | + *---------------------------------------------------------------------------* + + + Calculating interpolated band-structure + + Time to calculate interpolated band structure 1.863 (sec) + + Time for plotting 2.327 (sec) + Total Execution Time 141.259 (sec) + + *===========================================================================* + | TIMING INFORMATION | + *===========================================================================* + | Tag Ncalls Time (s)| + |---------------------------------------------------------------------------| + |kmesh: get : 1 0.239| + |overlap: allocate : 1 0.001| + |overlap: read : 1 3.169| + |dis: main : 1 32.575| + |wann: main : 1 102.847| + |plot: main : 1 2.327| + *---------------------------------------------------------------------------* + + All done: wannier90 exiting diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/README b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/README new file mode 100644 index 0000000..2362738 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/README @@ -0,0 +1,31 @@ +# symmetry-adapted Wannier functions for H3S + + +1. Perform scf and nscf calculations. + + pw.x < H3S.scf.in > H3S.scf.out + pw.x < H3S.nscf.in > H3S.nscf.out + + + +2. Work on MLWF_12band (maximally-localized Wannier functions: H3S, 12 band model) + + cd MLWF_12band/ + Follow README + + + +3. Work on SAWF_12band (symmetry-adapted Wannier functions: H3S, 12 band model) + + cd SAWF_12band/ + Follow README + + + +4. Work on SAWF_7band (symmetry-adapted Wannier functions: H3S, 7 band model) + + cd SAWF_7band/ + Follow README + + + diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_12band/H3S.pw2wan.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_12band/H3S.pw2wan.in new file mode 100644 index 0000000..17c18c2 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_12band/H3S.pw2wan.in @@ -0,0 +1,7 @@ +&inputpp + outdir='../work/' + prefix='H3S', + seedname = 'H3S' + write_unk = .false. + write_dmn = .false. ! additional input for symmetry-adapted mode +/ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_12band/H3S.win b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_12band/H3S.win new file mode 100644 index 0000000..6a8adcd --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_12band/H3S.win @@ -0,0 +1,571 @@ +num_bands = 20 +num_wann = 12 +num_iter = 500 +num_print_cycles = 50 + +dis_win_max = 55 +dis_win_min = -100 +dis_num_iter = 200 +dis_mix_ratio = 0.2 + + +!=========== additional input for symmetry-adapted mode +!site_symmetry = .true. +!symmetrize_eps= 1d-9 +!=========== + + +! SYSTEM + +begin unit_cell_cart +Bohr + 2.80517625 2.80517625 2.80517625 + -2.80517625 2.80517625 2.80517625 + -2.80517625 -2.80517625 2.80517625 +end unit_cell_cart + + +begin atoms_frac + S 0.00000 0.00000 0.00000 + H 0.50000 -0.50000 0.00000 + H 0.00000 0.50000 -0.50000 + H 0.50000 0.00000 0.50000 +end atoms_frac + + +begin projections +S:l=0; l=1; l=2 +H:l=0 +end projections + + +begin kpoint_path +G 0.00 0.00 0.00 H 0.50 -0.50 -0.50 +H 0.50 -0.50 -0.50 N 0.50 0.00 0.00 +N 0.50 0.00 0.00 G 0.00 0.00 0.00 +G 0.00 0.00 0.00 P 0.25 -0.25 0.25 +P 0.25 -0.25 0.25 N 0.50 0.00 0.00 +end kpoint_path + +write_hr = .true. +bands_plot = .true. + + +! 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Modify H3S.win to turn on symmetry-adapted mode. + + Uncomment the following two lines in H3S.win + + "!site_symmetry = .true." + "!symmetrize_eps= 1d-9 " + + + +2. Modify H3S.pw2wan.in to turn on symmetry-adapted mode. + + Set write_dmn to .true. + + + +3. Run wannier90 to generate a list of the required overlaps (written into the H3S.nnkp). + + wannier90.x -pp H3S + + + +4. Run pw2wannier90 to generate H3S.amn, H3S.mmn, H3S.dmn, and H3S.eig files (additionally H3S.sym file is also created). + + pw2wannier90.x < H3S.pw2wan.in > H3S.pw2wan.out + + + +5. Run wannier90 to construct SAWFs. + + wannier90.x H3S + + + +6. Check Wannier centers and spreads (see H3S.wout) & Compare the results with those in "../MLWF_12band/". + + + +7. Plot bands. + + gnuplot + load "H3S_band.gnu" + replot "../DFT_band.dat" w l lt -1, "H3S_band.dat" lt 1 + + diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_12band/ref/H3S.pw2wan.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_12band/ref/H3S.pw2wan.in new file mode 100644 index 0000000..6e804b3 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_12band/ref/H3S.pw2wan.in @@ -0,0 +1,7 @@ +&inputpp + outdir='../work/' + prefix='H3S', + seedname = 'H3S' + write_unk = .false. + write_dmn = .true. ! additional input for symmetry-adapted mode +/ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_12band/ref/H3S.win b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_12band/ref/H3S.win new file mode 100644 index 0000000..0e66547 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_12band/ref/H3S.win @@ -0,0 +1,571 @@ +num_bands = 20 +num_wann = 12 +num_iter = 500 +num_print_cycles = 50 + +dis_win_max = 55 +dis_win_min = -100 +dis_num_iter = 200 +dis_mix_ratio = 0.2 + + +!=========== additional input for symmetry-adapted mode +site_symmetry = .true. +symmetrize_eps= 1d-9 +!=========== + + +! SYSTEM + +begin unit_cell_cart +Bohr + 2.80517625 2.80517625 2.80517625 + -2.80517625 2.80517625 2.80517625 + -2.80517625 -2.80517625 2.80517625 +end unit_cell_cart + + +begin atoms_frac + S 0.00000 0.00000 0.00000 + H 0.50000 -0.50000 0.00000 + H 0.00000 0.50000 -0.50000 + H 0.50000 0.00000 0.50000 +end atoms_frac + + +begin projections +S:l=0; l=1; l=2 +H:l=0 +end projections + + +begin kpoint_path +G 0.00 0.00 0.00 H 0.50 -0.50 -0.50 +H 0.50 -0.50 -0.50 N 0.50 0.00 0.00 +N 0.50 0.00 0.00 G 0.00 0.00 0.00 +G 0.00 0.00 0.00 P 0.25 -0.25 0.25 +P 0.25 -0.25 0.25 N 0.50 0.00 0.00 +end kpoint_path + +write_hr = .true. +bands_plot = .true. + + +! 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Valerio Vitale (Cambridge) | + | David Vanderbilt (Rutgers University) | + | Nicola Marzari (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | Arash A. Mostofi (Imperial College London) | + | Jonathan R. Yates (University of Oxford) | + | | + | For the full list of Wannier90 3.x authors, | + | please check the code documentation and the | + | README on the GitHub page of the code | + | | + | | + | Please cite | + | | + | [ref] "Wannier90 as a community code: | + | new features and applications", | + | G. Pizzi et al., J. Phys. Cond. Matt. 32, | + | 165902 (2020). | + | http://doi.org/10.1088/1361-648X/ab51ff | + | | + | in any publications arising from the use of | + | this code. For the method please cite | + | | + | [ref] "Maximally Localized Generalised Wannier | + | Functions for Composite Energy Bands" | + | N. Marzari and D. Vanderbilt | + | Phys. Rev. B 56 12847 (1997) | + | | + | [ref] "Maximally Localized Wannier Functions | + | for Entangled Energy Bands" | + | I. Souza, N. Marzari and D. Vanderbilt | + | Phys. Rev. B 65 035109 (2001) | + | | + | | + | Copyright (c) 1996-2020 | + | The Wannier90 Developer Group and | + | individual contributors | + | | + | Release: 3.1.0 5th March 2020 | + | | + | This program is free software; you can | + | redistribute it and/or modify it under the terms | + | of the GNU General Public License as published by | + | the Free Software Foundation; either version 2 of | + | the License, or (at your option) any later version| + | | + | This program is distributed in the hope that it | + | will be useful, but WITHOUT ANY WARRANTY; without | + | even the implied warranty of MERCHANTABILITY or | + | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | + | General Public License for more details. | + | | + | You should have received a copy of the GNU General| + | Public License along with this program; if not, | + | write to the Free Software Foundation, Inc., | + | 675 Mass Ave, Cambridge, MA 02139, USA. | + | | + +---------------------------------------------------+ + | Execution started on 1May2022 at 09:48:45 | + +---------------------------------------------------+ + + ****************************************************************************** + * -> Using CODATA 2006 constant values * + * (http://physics.nist.gov/cuu/Constants/index.html) * + * -> Using Bohr value from CODATA * + ****************************************************************************** + + + Running in serial (with parallel executable) + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 1.484435 1.484435 1.484435 + a_2 -1.484435 1.484435 1.484435 + a_3 -1.484435 -1.484435 1.484435 + + Unit Cell Volume: 13.08410 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 2.116355 0.000000 2.116355 + b_2 -2.116355 2.116355 0.000000 + b_3 0.000000 -2.116355 2.116355 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | S 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + | H 1 0.50000 -0.50000 0.00000 | 1.48444 0.00000 0.00000 | + | H 2 0.00000 0.50000 -0.50000 | 0.00000 1.48444 0.00000 | + | H 3 0.50000 0.00000 0.50000 | 0.00000 0.00000 1.48444 | + *----------------------------------------------------------------------------* + ------------ + K-POINT GRID + ------------ + + Grid size = 8 x 8 x 8 Total points = 512 + + + *---------------------------------- MAIN ------------------------------------* + | Number of Wannier Functions : 12 | + | Number of Objective Wannier Functions : 12 | + | Number of input Bloch states : 20 | + | Output verbosity (1=low, 5=high) : 1 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + | Post-processing setup (write *.nnkp) : F | + | Using Gamma-only branch of algorithms : F | + | Using symmetry-adapted WF mode : T | + | Tolerance for symmetry condition on U : 0.100E-08 | + *----------------------------------------------------------------------------* + *------------------------------- WANNIERISE ---------------------------------* + | Total number of iterations : 500 | + | Number of CG steps before reset : 5 | + | Trial step length for line search : 2.000 | + | Convergence tolerence : 0.100E-09 | + | Convergence window : -1 | + | Iterations between writing output : 50 | + | Iterations between backing up to disk : 100 | + | Write r^2_nm to file : F | + | Write xyz WF centres to file : F | + | Write on-site energies <0n|H|0n> to file : F | + | Use guiding centre to control phases : F | + | Use phases for initial projections : F | + *----------------------------------------------------------------------------* + *------------------------------- DISENTANGLE --------------------------------* + | Using band disentanglement : T | + | Total number of iterations : 200 | + | Mixing ratio : 0.200 | + | Convergence tolerence : 1.000E-10 | + | Convergence window : 3 | + *----------------------------------------------------------------------------* + *-------------------------------- PLOTTING ----------------------------------* + | Plotting interpolated bandstructure : T | + | Number of K-path sections : 5 | + | Divisions along first K-path section : 100 | + | Output format : gnuplot | + | Output mode : s-k | + *----------------------------------------------------------------------------* + | K-space path sections: | + | From: G 0.000 0.000 0.000 To: H 0.500 -0.500 -0.500 | + | From: H 0.500 -0.500 -0.500 To: N 0.500 0.000 0.000 | + | From: N 0.500 0.000 0.000 To: G 0.000 0.000 0.000 | + | From: G 0.000 0.000 0.000 To: P 0.250 -0.250 0.250 | + | From: P 0.250 -0.250 0.250 To: N 0.500 0.000 0.000 | + *----------------------------------------------------------------------------* + | Plotting Hamiltonian in WF basis : T | + *----------------------------------------------------------------------------* + Time to read parameters 0.064 (sec) + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 0.374122 12 | + | 2 0.529089 6 | + | 3 0.647999 24 | + | 4 0.748245 12 | + | 5 0.836563 24 | + | 6 0.916409 8 | + | 7 0.989835 48 | + | 8 1.058178 6 | + | 9 1.122367 36 | + | 10 1.183079 24 | + | 11 1.240823 24 | + | 12 1.295998 24 | + | 13 1.348917 72 | + | 14 1.448969 48 | + | 15 1.496489 12 | + | 16 1.542546 48 | + | 17 1.587267 30 | + | 18 1.630761 72 | + | 19 1.673126 24 | + | 20 1.714444 48 | + | 21 1.754789 24 | + | 22 1.794228 48 | + | 23 1.832817 8 | + | 24 1.870612 84 | + | 25 1.907657 24 | + | 26 1.943997 96 | + | 27 1.979669 48 | + | 28 2.014710 24 | + | 29 2.083025 96 | + | 30 2.116355 6 | + | 31 2.149169 96 | + | 32 2.181489 48 | + | 33 2.213337 48 | + | 34 2.244734 36 | + | 35 2.275697 120 | + | 36 2.306245 24 | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | The following shells are used: 1 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 12 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 -0.264544 0.264544 0.000000 1.786129 | + | 2 0.264544 0.000000 0.264544 1.786129 | + | 3 0.000000 0.264544 0.264544 1.786129 | + | 4 0.000000 -0.264544 0.264544 1.786129 | + | 5 -0.264544 0.000000 0.264544 1.786129 | + | 6 0.000000 0.264544 -0.264544 1.786129 | + | 7 0.264544 0.264544 0.000000 1.786129 | + | 8 0.264544 -0.264544 0.000000 1.786129 | + | 9 0.264544 0.000000 -0.264544 1.786129 | + | 10 -0.264544 0.000000 -0.264544 1.786129 | + | 11 -0.264544 -0.264544 0.000000 1.786129 | + | 12 0.000000 -0.264544 -0.264544 1.786129 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 -0.264544 0.264544 0.000000 | + | 2 0.264544 0.000000 0.264544 | + | 3 0.000000 0.264544 0.264544 | + | 4 0.000000 -0.264544 0.264544 | + | 5 -0.264544 0.000000 0.264544 | + | 6 0.264544 0.264544 0.000000 | + +----------------------------------------------------------------------------+ + + Time to get kmesh 0.239 (sec) + *============================================================================* + | MEMORY ESTIMATE | + | Maximum RAM allocated during each phase of the calculation | + *============================================================================* + | Disentanglement 56.41 Mb | + | Wannierise: 36.57 Mb | + | plot_wannier: 36.57 Mb | + *----------------------------------------------------------------------------* + + Starting a new Wannier90 calculation ... + + + Reading overlaps from H3S.mmn : Created on 1May2022 at 9:48:24 + + Reading projections from H3S.amn : Created on 1May2022 at 9:47: 8 + + Time to read overlaps 3.948 (sec) + + *------------------------------- DISENTANGLE --------------------------------* + +----------------------------------------------------------------------------+ + | Energy Windows | + | --------------- | + | Outer: -100.00000 to 55.00000 (eV) | + | No frozen states were specified | + +----------------------------------------------------------------------------+ + Number of target bands to extract: 12 + + Unitarised projection of Wannier functions + ------------------------------------------ + A_mn = --> S = A.A^+ --> U = S^-1/2.A + In dis_project... done + No inner window (linner = F) + + Extraction of optimally-connected subspace + ------------------------------------------ + +---------------------------------------------------------------------+<-- DIS + | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS + +---------------------------------------------------------------------+<-- DIS + 1 7.68321280 7.06209593 8.795E-02 0.00 <-- DIS + 2 7.55600364 7.00466324 7.871E-02 0.27 <-- DIS + 3 7.44318541 6.95551687 7.011E-02 0.54 <-- DIS + 4 7.34345695 6.91314753 6.225E-02 0.80 <-- DIS + 5 7.25549308 6.87637315 5.513E-02 1.07 <-- DIS + 6 7.17801047 6.84425866 4.876E-02 1.34 <-- DIS + 7 7.10980532 6.81605425 4.310E-02 1.61 <-- DIS + 8 7.04977229 6.79115382 3.808E-02 1.87 <-- DIS + 9 6.99691182 6.76906333 3.366E-02 2.13 <-- DIS + 10 6.95033011 6.74937657 2.977E-02 2.40 <-- DIS + 11 6.90923457 6.73175740 2.636E-02 2.66 <-- DIS + 12 6.87292687 6.71592611 2.338E-02 2.93 <-- DIS + 13 6.84079477 6.70164808 2.076E-02 3.19 <-- DIS + 14 6.81230353 6.68872568 1.848E-02 3.46 <-- DIS + 15 6.78698740 6.67699185 1.647E-02 3.72 <-- DIS + 16 6.76444169 6.66630448 1.472E-02 3.99 <-- DIS + 17 6.74431527 6.65654188 1.319E-02 4.25 <-- DIS + 18 6.72630385 6.64759971 1.184E-02 4.52 <-- DIS + 19 6.71014384 6.63938799 1.066E-02 4.78 <-- DIS + 20 6.69560702 6.63182896 9.617E-03 5.05 <-- DIS + 21 6.68249579 6.62485489 8.701E-03 5.32 <-- DIS + 22 6.67063899 6.61840698 7.892E-03 5.58 <-- DIS + 23 6.65988827 6.61243334 7.177E-03 5.84 <-- DIS + 24 6.65011497 6.60688888 6.543E-03 6.11 <-- DIS + 25 6.64120736 6.60173366 5.979E-03 6.37 <-- DIS + 26 6.63306834 6.59693232 5.478E-03 6.64 <-- DIS + 27 6.62561336 6.59245366 5.030E-03 6.90 <-- DIS + 28 6.61876871 6.58826983 4.629E-03 7.16 <-- DIS + 29 6.61247001 6.58435604 4.270E-03 7.42 <-- DIS + 30 6.60666096 6.58069014 3.947E-03 7.68 <-- DIS + 31 6.60129217 6.57725221 3.655E-03 7.95 <-- DIS + 32 6.59632027 6.57402443 3.392E-03 8.21 <-- DIS + 33 6.59170708 6.57099069 3.153E-03 8.48 <-- DIS + 34 6.58741894 6.56813646 2.936E-03 8.74 <-- DIS + 35 6.58342604 6.56544853 2.738E-03 9.01 <-- DIS + 36 6.57970201 6.56291497 2.558E-03 9.28 <-- DIS + 37 6.57622337 6.56052494 2.393E-03 9.54 <-- DIS + 38 6.57296925 6.55826852 2.242E-03 9.80 <-- DIS + 39 6.56992101 6.55613664 2.103E-03 10.06 <-- DIS + 40 6.56706196 6.55412107 1.974E-03 10.33 <-- DIS + 41 6.56437712 6.55221416 1.856E-03 10.59 <-- DIS + 42 6.56185304 6.55040898 1.747E-03 10.85 <-- DIS + 43 6.55947758 6.54869907 1.646E-03 11.11 <-- DIS + 44 6.55723977 6.54707860 1.552E-03 11.38 <-- DIS + 45 6.55512969 6.54554202 1.465E-03 11.64 <-- DIS + 46 6.55313832 6.54408430 1.384E-03 11.90 <-- DIS + 47 6.55125744 6.54270080 1.308E-03 12.16 <-- DIS + 48 6.54947958 6.54138713 1.237E-03 12.43 <-- DIS + 49 6.54779790 6.54013928 1.171E-03 12.69 <-- DIS + 50 6.54620613 6.53895350 1.109E-03 12.95 <-- DIS + 51 6.54469853 6.53782628 1.051E-03 13.22 <-- DIS + 52 6.54326982 6.53675439 9.967E-04 13.48 <-- DIS + 53 6.54191511 6.53573477 9.456E-04 13.74 <-- DIS + 54 6.54062993 6.53476455 8.976E-04 14.00 <-- DIS + 55 6.53941012 6.53384111 8.523E-04 14.27 <-- DIS + 56 6.53825182 6.53296193 8.097E-04 14.56 <-- DIS + 57 6.53715147 6.53212471 7.695E-04 14.82 <-- DIS + 58 6.53610576 6.53132720 7.316E-04 15.08 <-- DIS + 59 6.53511160 6.53056737 6.958E-04 15.34 <-- DIS + 60 6.53416611 6.52984328 6.620E-04 15.60 <-- DIS + 61 6.53326662 6.52915309 6.300E-04 15.86 <-- DIS + 62 6.53241063 6.52849510 5.998E-04 16.12 <-- DIS + 63 6.53159578 6.52786768 5.711E-04 16.38 <-- DIS + 64 6.53081988 6.52726929 5.440E-04 16.64 <-- DIS + 65 6.53008089 6.52669851 5.182E-04 16.90 <-- DIS + 66 6.52937687 6.52615397 4.938E-04 17.15 <-- DIS + 67 6.52870600 6.52563438 4.707E-04 17.41 <-- DIS + 68 6.52806659 6.52513851 4.487E-04 17.67 <-- DIS + 69 6.52745704 6.52466524 4.279E-04 17.92 <-- DIS + 70 6.52687583 6.52421346 4.081E-04 18.19 <-- DIS + 71 6.52632154 6.52378214 3.893E-04 18.44 <-- DIS + 72 6.52579283 6.52337030 3.714E-04 18.70 <-- DIS + 73 6.52528843 6.52297702 3.543E-04 18.96 <-- DIS + 74 6.52480716 6.52260142 3.382E-04 19.22 <-- DIS + 75 6.52434786 6.52224266 3.228E-04 19.47 <-- DIS + 76 6.52390949 6.52189995 3.081E-04 19.74 <-- DIS + 77 6.52349103 6.52157254 2.942E-04 20.00 <-- DIS + 78 6.52309151 6.52125972 2.809E-04 20.26 <-- DIS + 79 6.52271004 6.52096081 2.682E-04 20.53 <-- DIS + 80 6.52234575 6.52067516 2.562E-04 20.79 <-- DIS + 81 6.52199783 6.52040217 2.447E-04 21.05 <-- DIS + 82 6.52166550 6.52014124 2.338E-04 21.31 <-- DIS + 83 6.52134804 6.51989184 2.233E-04 21.57 <-- DIS + 84 6.52104474 6.51965342 2.134E-04 21.83 <-- DIS + 85 6.52075495 6.51942549 2.039E-04 22.09 <-- DIS + 86 6.52047804 6.51920757 1.949E-04 22.35 <-- DIS + 87 6.52021341 6.51899920 1.863E-04 22.61 <-- DIS + 88 6.51996050 6.51879996 1.780E-04 22.87 <-- DIS + 89 6.51971875 6.51860942 1.702E-04 23.13 <-- DIS + 90 6.51948768 6.51842722 1.627E-04 23.39 <-- DIS + 91 6.51926677 6.51825295 1.555E-04 23.65 <-- DIS + 92 6.51905558 6.51808628 1.487E-04 23.90 <-- DIS + 93 6.51885366 6.51792684 1.422E-04 24.16 <-- DIS + 94 6.51866059 6.51777433 1.360E-04 24.42 <-- DIS + 95 6.51847596 6.51762845 1.300E-04 24.69 <-- DIS + 96 6.51829940 6.51748887 1.244E-04 24.95 <-- DIS + 97 6.51813054 6.51735534 1.189E-04 25.21 <-- DIS + 98 6.51796904 6.51722758 1.138E-04 25.47 <-- DIS + 99 6.51781457 6.51710533 1.088E-04 25.74 <-- DIS + 100 6.51766681 6.51698836 1.041E-04 26.00 <-- DIS + 101 6.51752546 6.51687643 9.959E-05 26.26 <-- DIS + 102 6.51739024 6.51676931 9.528E-05 26.52 <-- DIS + 103 6.51726087 6.51666680 9.116E-05 26.79 <-- DIS + 104 6.51713710 6.51656869 8.723E-05 27.05 <-- DIS + 105 6.51701867 6.51647479 8.346E-05 27.31 <-- DIS + 106 6.51690535 6.51638491 7.987E-05 27.57 <-- DIS + 107 6.51679691 6.51629889 7.643E-05 27.84 <-- DIS + 108 6.51669315 6.51621655 7.314E-05 28.10 <-- DIS + 109 6.51659384 6.51613772 7.000E-05 28.36 <-- DIS + 110 6.51649880 6.51606226 6.699E-05 28.62 <-- DIS + 111 6.51640784 6.51599003 6.412E-05 28.88 <-- DIS + 112 6.51632078 6.51592087 6.138E-05 29.14 <-- DIS + 113 6.51623745 6.51585466 5.875E-05 29.41 <-- DIS + 114 6.51615769 6.51579126 5.624E-05 29.67 <-- DIS + 115 6.51608134 6.51573056 5.383E-05 29.95 <-- DIS + 116 6.51600824 6.51567244 5.154E-05 30.21 <-- DIS + 117 6.51593827 6.51561680 4.934E-05 30.47 <-- DIS + 118 6.51587128 6.51556351 4.724E-05 30.73 <-- DIS + 119 6.51580715 6.51551248 4.523E-05 30.99 <-- DIS + 120 6.51574574 6.51546361 4.330E-05 31.25 <-- DIS + 121 6.51568695 6.51541681 4.146E-05 31.51 <-- DIS + 122 6.51563066 6.51537199 3.970E-05 31.78 <-- DIS + 123 6.51557676 6.51532907 3.802E-05 32.07 <-- DIS + 124 6.51552514 6.51528796 3.640E-05 32.37 <-- DIS + 125 6.51547571 6.51524858 3.486E-05 32.67 <-- DIS + 126 6.51542838 6.51521087 3.339E-05 32.96 <-- DIS + 127 6.51538305 6.51517475 3.197E-05 33.26 <-- DIS + 128 6.51533964 6.51514015 3.062E-05 33.56 <-- DIS + 129 6.51529807 6.51510701 2.933E-05 33.86 <-- DIS + 130 6.51525825 6.51507526 2.809E-05 34.15 <-- DIS + 131 6.51522012 6.51504484 2.690E-05 34.45 <-- DIS + 132 6.51518359 6.51501571 2.577E-05 34.75 <-- DIS + 133 6.51514860 6.51498779 2.468E-05 35.05 <-- DIS + 134 6.51511509 6.51496105 2.364E-05 35.34 <-- DIS + 135 6.51508299 6.51493544 2.265E-05 35.64 <-- DIS + 136 6.51505224 6.51491090 2.170E-05 35.93 <-- DIS + 137 6.51502278 6.51488738 2.078E-05 36.23 <-- DIS + 138 6.51499456 6.51486485 1.991E-05 36.53 <-- DIS + 139 6.51496753 6.51484326 1.907E-05 36.82 <-- DIS + 140 6.51494163 6.51482258 1.827E-05 37.08 <-- DIS + 141 6.51491682 6.51480277 1.751E-05 37.34 <-- DIS + 142 6.51489305 6.51478378 1.677E-05 37.61 <-- DIS + 143 6.51487027 6.51476558 1.607E-05 37.87 <-- DIS + 144 6.51484845 6.51474814 1.540E-05 38.13 <-- DIS + 145 6.51482755 6.51473143 1.475E-05 38.39 <-- DIS + 146 6.51480751 6.51471542 1.414E-05 38.64 <-- DIS + 147 6.51478832 6.51470008 1.355E-05 38.90 <-- DIS + 148 6.51476993 6.51468537 1.298E-05 39.16 <-- DIS + 149 6.51475230 6.51467128 1.244E-05 39.42 <-- DIS + 150 6.51473542 6.51465777 1.192E-05 39.68 <-- DIS + 151 6.51471923 6.51464483 1.142E-05 39.94 <-- DIS + 152 6.51470373 6.51463242 1.094E-05 40.20 <-- DIS + 153 6.51468886 6.51462054 1.049E-05 40.46 <-- DIS + 154 6.51467462 6.51460914 1.005E-05 40.71 <-- DIS + 155 6.51466097 6.51459822 9.633E-06 40.97 <-- DIS + 156 6.51464789 6.51458775 9.232E-06 41.23 <-- DIS + 157 6.51463536 6.51457772 8.848E-06 41.49 <-- DIS + 158 6.51462334 6.51456810 8.480E-06 41.75 <-- DIS + 159 6.51461183 6.51455888 8.128E-06 42.01 <-- DIS + 160 6.51460079 6.51455004 7.790E-06 42.27 <-- DIS + 161 6.51459021 6.51454157 7.467E-06 42.53 <-- DIS + 162 6.51458008 6.51453345 7.157E-06 42.79 <-- DIS + 163 6.51457036 6.51452567 6.860E-06 43.05 <-- DIS + 164 6.51456104 6.51451821 6.575E-06 43.31 <-- DIS + 165 6.51455211 6.51451105 6.303E-06 43.57 <-- DIS + 166 6.51454355 6.51450420 6.042E-06 43.83 <-- DIS + 167 6.51453535 6.51449762 5.791E-06 44.09 <-- DIS + 168 6.51452749 6.51449132 5.552E-06 44.35 <-- DIS + 169 6.51451995 6.51448528 5.322E-06 44.60 <-- DIS + 170 6.51451272 6.51447949 5.102E-06 44.86 <-- DIS + 171 6.51450579 6.51447393 4.891E-06 45.12 <-- DIS + 172 6.51449915 6.51446861 4.688E-06 45.38 <-- DIS + 173 6.51449279 6.51446351 4.495E-06 45.64 <-- DIS + 174 6.51448668 6.51445861 4.309E-06 45.89 <-- DIS + 175 6.51448083 6.51445392 4.131E-06 46.15 <-- DIS + 176 6.51447522 6.51444942 3.961E-06 46.40 <-- DIS + 177 6.51446984 6.51444511 3.797E-06 46.66 <-- DIS + 178 6.51446469 6.51444097 3.640E-06 46.91 <-- DIS + 179 6.51445974 6.51443701 3.490E-06 47.17 <-- DIS + 180 6.51445500 6.51443320 3.346E-06 47.42 <-- DIS + 181 6.51445046 6.51442956 3.208E-06 47.68 <-- DIS + 182 6.51444610 6.51442606 3.076E-06 47.93 <-- DIS + 183 6.51444193 6.51442271 2.950E-06 48.19 <-- DIS + 184 6.51443792 6.51441950 2.828E-06 48.44 <-- DIS + 185 6.51443408 6.51441642 2.712E-06 48.70 <-- DIS + 186 6.51443040 6.51441346 2.600E-06 48.95 <-- DIS + 187 6.51442687 6.51441062 2.493E-06 49.21 <-- DIS + 188 6.51442348 6.51440791 2.391E-06 49.46 <-- DIS + 189 6.51442023 6.51440530 2.292E-06 49.72 <-- DIS + 190 6.51441712 6.51440280 2.198E-06 49.97 <-- DIS + 191 6.51441414 6.51440040 2.108E-06 50.23 <-- DIS + 192 6.51441127 6.51439811 2.021E-06 50.48 <-- DIS + 193 6.51440853 6.51439590 1.938E-06 50.74 <-- DIS + 194 6.51440590 6.51439379 1.859E-06 50.99 <-- DIS + 195 6.51440337 6.51439176 1.782E-06 51.25 <-- DIS + 196 6.51440095 6.51438982 1.709E-06 51.51 <-- DIS + 197 6.51439863 6.51438795 1.639E-06 51.76 <-- DIS + 198 6.51439640 6.51438616 1.572E-06 52.01 <-- DIS + 199 6.51439427 6.51438445 1.508E-06 52.28 <-- DIS + 200 6.51439222 6.51438280 1.446E-06 52.54 <-- DIS + + <<< Warning: Maximum number of disentanglement iterations reached >>> + <<< Disentanglement convergence criteria not satisfied >>> + + Final Omega_I 6.51438280 (Ang^2) + + +----------------------------------------------------------------------------+ + + Time to disentangle bands 53.116 (sec) + + Writing checkpoint file H3S.chk... done + + + *------------------------------- WANNIERISE ---------------------------------* + +--------------------------------------------------------------------+<-- CONV + | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV + +--------------------------------------------------------------------+<-- CONV + + ------------------------------------------------------------------------------ + Initial State + WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) 0.78004619 + WF centre and spread 2 ( -0.000000, -0.000000, 0.000000 ) 0.89664249 + WF centre and spread 3 ( 0.000000, -0.000000, -0.000000 ) 0.89664249 + WF centre and spread 4 ( -0.000000, -0.000000, -0.000000 ) 0.89664249 + WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.11046608 + WF centre and spread 6 ( -0.000000, -0.000000, -0.000000 ) 1.26401144 + WF centre and spread 7 ( -0.000000, -0.000000, 0.000000 ) 1.26401144 + WF centre and spread 8 ( 0.000000, 0.000000, 0.000000 ) 1.11046639 + WF centre and spread 9 ( -0.000000, -0.000000, -0.000000 ) 1.26401115 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.64233365 + WF centre and spread 11 ( 0.000000, 1.484435, 0.000000 ) 0.64233365 + WF centre and spread 12 ( 0.000000, 0.000000, 1.484435 ) 0.64233360 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 11.40994105 + + 0 0.114E+02 0.0000000000 11.4099410464 52.89 <-- CONV + O_D= 0.0000000 O_OD= 4.8955582 O_TOT= 11.4099410 <-- SPRD + ------------------------------------------------------------------------------ + Cycle: 1 + WF centre and spread 1 ( 0.000000, -0.000000, 0.000000 ) 0.76746011 + WF centre and spread 2 ( -0.000000, -0.000000, 0.000000 ) 0.88763038 + WF centre and spread 3 ( 0.000000, -0.000000, -0.000000 ) 0.88763037 + WF centre and spread 4 ( -0.000000, -0.000000, -0.000000 ) 0.88763037 + WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.11310727 + WF centre and spread 6 ( -0.000000, -0.000000, -0.000000 ) 1.26296442 + WF centre and spread 7 ( -0.000000, -0.000000, 0.000000 ) 1.26296442 + WF centre and spread 8 ( 0.000000, 0.000000, 0.000000 ) 1.11310759 + WF centre and spread 9 ( -0.000000, -0.000000, -0.000000 ) 1.26296413 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.62170192 + WF centre and spread 11 ( 0.000000, 1.484435, 0.000000 ) 0.62170192 + WF centre and spread 12 ( 0.000000, 0.000000, 1.484435 ) 0.62170188 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 11.31056479 + + 1 -0.994E-01 0.7152137210 11.3105647851 53.08 <-- CONV + O_D= 0.0000000 O_OD= 4.7961820 O_TOT= 11.3105648 <-- SPRD + Delta: O_D= 0.2420821E-14 O_OD= -0.9937626E-01 O_TOT= -0.9937626E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 50 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 0.69506052 + WF centre and spread 2 ( -0.000000, -0.000000, 0.000000 ) 0.85506588 + WF centre and spread 3 ( 0.000000, -0.000000, -0.000000 ) 0.85506588 + WF centre and spread 4 ( -0.000000, 0.000000, -0.000000 ) 0.85506588 + WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.19007682 + WF centre and spread 6 ( -0.000000, -0.000000, -0.000000 ) 1.26387138 + WF centre and spread 7 ( -0.000000, -0.000000, 0.000000 ) 1.26387138 + WF centre and spread 8 ( 0.000000, 0.000000, 0.000000 ) 1.19007718 + WF centre and spread 9 ( -0.000000, -0.000000, -0.000000 ) 1.26387109 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.50843596 + WF centre and spread 11 ( 0.000000, 1.484435, 0.000000 ) 0.50843596 + WF centre and spread 12 ( -0.000000, 0.000000, 1.484435 ) 0.50843593 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 10.95733388 + + 50 -0.249E-05 0.0035537511 10.9573338754 61.81 <-- CONV + O_D= 0.0000000 O_OD= 4.4429511 O_TOT= 10.9573339 <-- SPRD + Delta: O_D= -0.4936284E-15 O_OD= -0.2485703E-05 O_TOT= -0.2485703E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 100 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 0.69494375 + WF centre and spread 2 ( -0.000000, -0.000000, 0.000000 ) 0.85496827 + WF centre and spread 3 ( 0.000000, -0.000000, -0.000000 ) 0.85496826 + WF centre and spread 4 ( -0.000000, 0.000000, -0.000000 ) 0.85496826 + WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.19003848 + WF centre and spread 6 ( -0.000000, -0.000000, -0.000000 ) 1.26387151 + WF centre and spread 7 ( -0.000000, -0.000000, 0.000000 ) 1.26387151 + WF centre and spread 8 ( 0.000000, 0.000000, 0.000000 ) 1.19003884 + WF centre and spread 9 ( -0.000000, -0.000000, -0.000000 ) 1.26387122 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.50859450 + WF centre and spread 11 ( 0.000000, 1.484435, 0.000000 ) 0.50859450 + WF centre and spread 12 ( -0.000000, 0.000000, 1.484435 ) 0.50859447 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 10.95732356 + + 100 -0.834E-09 0.0002186541 10.9573235416 70.73 <-- CONV + O_D= 0.0000000 O_OD= 4.4429407 O_TOT= 10.9573235 <-- SPRD + Delta: O_D= -0.2632804E-17 O_OD= -0.8341523E-09 O_TOT= -0.8341523E-09 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file H3S.chk... done + + Cycle: 150 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 0.69494272 + WF centre and spread 2 ( -0.000000, -0.000000, 0.000000 ) 0.85496697 + WF centre and spread 3 ( 0.000000, -0.000000, -0.000000 ) 0.85496697 + WF centre and spread 4 ( -0.000000, 0.000000, -0.000000 ) 0.85496697 + WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.19003359 + WF centre and spread 6 ( -0.000000, -0.000000, -0.000000 ) 1.26387119 + WF centre and spread 7 ( -0.000000, -0.000000, 0.000000 ) 1.26387119 + WF centre and spread 8 ( 0.000000, 0.000000, 0.000000 ) 1.19003395 + WF centre and spread 9 ( -0.000000, -0.000000, -0.000000 ) 1.26387090 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.50859972 + WF centre and spread 11 ( 0.000000, 1.484435, 0.000000 ) 0.50859972 + WF centre and spread 12 ( -0.000000, 0.000000, 1.484435 ) 0.50859969 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 10.95732356 + + 150 -0.120E-10 0.0000053130 10.9573235336 77.24 <-- CONV + O_D= 0.0000000 O_OD= 4.4429407 O_TOT= 10.9573235 <-- SPRD + Delta: O_D= 0.1667508E-19 O_OD= -0.1201794E-10 O_TOT= -0.1201705E-10 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 200 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 0.69494259 + WF centre and spread 2 ( -0.000000, -0.000000, 0.000000 ) 0.85496681 + WF centre and spread 3 ( 0.000000, -0.000000, -0.000000 ) 0.85496681 + WF centre and spread 4 ( -0.000000, 0.000000, -0.000000 ) 0.85496681 + WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.19003299 + WF centre and spread 6 ( -0.000000, -0.000000, -0.000000 ) 1.26387119 + WF centre and spread 7 ( -0.000000, -0.000000, 0.000000 ) 1.26387119 + WF centre and spread 8 ( 0.000000, 0.000000, 0.000000 ) 1.19003335 + WF centre and spread 9 ( -0.000000, -0.000000, -0.000000 ) 1.26387090 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.50860032 + WF centre and spread 11 ( 0.000000, 1.484435, 0.000000 ) 0.50860032 + WF centre and spread 12 ( -0.000000, 0.000000, 1.484435 ) 0.50860030 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 10.95732357 + + 200 -0.124E-10 0.0000040873 10.9573235330 82.62 <-- CONV + O_D= 0.0000000 O_OD= 4.4429407 O_TOT= 10.9573235 <-- SPRD + Delta: O_D= 0.8628407E-20 O_OD= -0.1239453E-10 O_TOT= -0.1239542E-10 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file H3S.chk... done + + Cycle: 250 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 0.69494250 + WF centre and spread 2 ( -0.000000, -0.000000, 0.000000 ) 0.85496670 + WF centre and spread 3 ( 0.000000, -0.000000, -0.000000 ) 0.85496669 + WF centre and spread 4 ( -0.000000, 0.000000, -0.000000 ) 0.85496669 + WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.19003256 + WF centre and spread 6 ( -0.000000, -0.000000, -0.000000 ) 1.26387119 + WF centre and spread 7 ( -0.000000, -0.000000, 0.000000 ) 1.26387119 + WF centre and spread 8 ( 0.000000, 0.000000, 0.000000 ) 1.19003292 + WF centre and spread 9 ( -0.000000, -0.000000, -0.000000 ) 1.26387090 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.50860075 + WF centre and spread 11 ( 0.000000, 1.484435, 0.000000 ) 0.50860075 + WF centre and spread 12 ( -0.000000, 0.000000, 1.484435 ) 0.50860072 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 10.95732357 + + 250 -0.102E-10 0.0000030141 10.9573235324 88.00 <-- CONV + O_D= 0.0000000 O_OD= 4.4429407 O_TOT= 10.9573235 <-- SPRD + Delta: O_D= -0.1047052E-19 O_OD= -0.1022649E-10 O_TOT= -0.1022826E-10 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 300 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 0.69494243 + WF centre and spread 2 ( -0.000000, -0.000000, 0.000000 ) 0.85496661 + WF centre and spread 3 ( 0.000000, -0.000000, -0.000000 ) 0.85496661 + WF centre and spread 4 ( -0.000000, 0.000000, -0.000000 ) 0.85496661 + WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.19003224 + WF centre and spread 6 ( -0.000000, -0.000000, -0.000000 ) 1.26387119 + WF centre and spread 7 ( -0.000000, -0.000000, 0.000000 ) 1.26387119 + WF centre and spread 8 ( 0.000000, 0.000000, 0.000000 ) 1.19003260 + WF centre and spread 9 ( -0.000000, -0.000000, -0.000000 ) 1.26387090 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.50860108 + WF centre and spread 11 ( 0.000000, 1.484435, 0.000000 ) 0.50860108 + WF centre and spread 12 ( -0.000000, 0.000000, 1.484435 ) 0.50860105 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 10.95732358 + + 300 -0.101E-10 0.0000021645 10.9573235319 93.40 <-- CONV + O_D= 0.0000000 O_OD= 4.4429407 O_TOT= 10.9573235 <-- SPRD + Delta: O_D= 0.3562942E-20 O_OD= -0.1008615E-10 O_TOT= -0.1008615E-10 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file H3S.chk... done + + Cycle: 350 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 0.69494238 + WF centre and spread 2 ( -0.000000, -0.000000, 0.000000 ) 0.85496654 + WF centre and spread 3 ( 0.000000, -0.000000, -0.000000 ) 0.85496654 + WF centre and spread 4 ( -0.000000, 0.000000, -0.000000 ) 0.85496654 + WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.19003199 + WF centre and spread 6 ( -0.000000, -0.000000, -0.000000 ) 1.26387120 + WF centre and spread 7 ( -0.000000, -0.000000, 0.000000 ) 1.26387120 + WF centre and spread 8 ( 0.000000, 0.000000, 0.000000 ) 1.19003235 + WF centre and spread 9 ( -0.000000, -0.000000, -0.000000 ) 1.26387090 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.50860132 + WF centre and spread 11 ( 0.000000, 1.484435, 0.000000 ) 0.50860132 + WF centre and spread 12 ( -0.000000, 0.000000, 1.484435 ) 0.50860130 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 10.95732359 + + 350 -0.109E-10 0.0000016822 10.9573235314 98.81 <-- CONV + O_D= 0.0000000 O_OD= 4.4429407 O_TOT= 10.9573235 <-- SPRD + Delta: O_D= 0.1795227E-20 O_OD= -0.1089528E-10 O_TOT= -0.1089617E-10 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 400 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 0.69494234 + WF centre and spread 2 ( -0.000000, 0.000000, 0.000000 ) 0.85496650 + WF centre and spread 3 ( 0.000000, -0.000000, -0.000000 ) 0.85496650 + WF centre and spread 4 ( -0.000000, 0.000000, -0.000000 ) 0.85496650 + WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.19003182 + WF centre and spread 6 ( -0.000000, -0.000000, -0.000000 ) 1.26387120 + WF centre and spread 7 ( -0.000000, -0.000000, 0.000000 ) 1.26387120 + WF centre and spread 8 ( 0.000000, 0.000000, 0.000000 ) 1.19003218 + WF centre and spread 9 ( -0.000000, -0.000000, -0.000000 ) 1.26387090 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.50860150 + WF centre and spread 11 ( 0.000000, 1.484435, 0.000000 ) 0.50860150 + WF centre and spread 12 ( -0.000000, 0.000000, 1.484435 ) 0.50860147 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 10.95732360 + + 400 -0.991E-11 0.0000012378 10.9573235309 104.21 <-- CONV + O_D= 0.0000000 O_OD= 4.4429407 O_TOT= 10.9573235 <-- SPRD + Delta: O_D= -0.1935676E-20 O_OD= -0.9912959E-11 O_TOT= -0.9913848E-11 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file H3S.chk... done + + Cycle: 450 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 0.69494232 + WF centre and spread 2 ( -0.000000, 0.000000, 0.000000 ) 0.85496646 + WF centre and spread 3 ( 0.000000, -0.000000, -0.000000 ) 0.85496646 + WF centre and spread 4 ( -0.000000, 0.000000, -0.000000 ) 0.85496646 + WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.19003169 + WF centre and spread 6 ( -0.000000, -0.000000, -0.000000 ) 1.26387120 + WF centre and spread 7 ( -0.000000, -0.000000, 0.000000 ) 1.26387120 + WF centre and spread 8 ( 0.000000, 0.000000, 0.000000 ) 1.19003205 + WF centre and spread 9 ( -0.000000, -0.000000, -0.000000 ) 1.26387090 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.50860163 + WF centre and spread 11 ( 0.000000, 1.484435, 0.000000 ) 0.50860163 + WF centre and spread 12 ( -0.000000, 0.000000, 1.484435 ) 0.50860160 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 10.95732360 + + 450 -0.996E-11 0.0000008861 10.9573235304 109.64 <-- CONV + O_D= 0.0000000 O_OD= 4.4429407 O_TOT= 10.9573235 <-- SPRD + Delta: O_D= 0.6254209E-21 O_OD= -0.9957368E-11 O_TOT= -0.9956480E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 500 + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 0.69494230 + WF centre and spread 2 ( -0.000000, 0.000000, 0.000000 ) 0.85496644 + WF centre and spread 3 ( 0.000000, -0.000000, -0.000000 ) 0.85496643 + WF centre and spread 4 ( -0.000000, 0.000000, -0.000000 ) 0.85496643 + WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.19003160 + WF centre and spread 6 ( -0.000000, -0.000000, -0.000000 ) 1.26387120 + WF centre and spread 7 ( -0.000000, -0.000000, 0.000000 ) 1.26387120 + WF centre and spread 8 ( 0.000000, 0.000000, 0.000000 ) 1.19003196 + WF centre and spread 9 ( -0.000000, -0.000000, -0.000000 ) 1.26387090 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.50860173 + WF centre and spread 11 ( 0.000000, 1.484435, 0.000000 ) 0.50860173 + WF centre and spread 12 ( -0.000000, 0.000000, 1.484435 ) 0.50860170 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 10.95732361 + + 500 -0.996E-11 0.0000006901 10.9573235299 115.14 <-- CONV + O_D= 0.0000000 O_OD= 4.4429407 O_TOT= 10.9573235 <-- SPRD + Delta: O_D= 0.2990142E-21 O_OD= -0.9963586E-11 O_TOT= -0.9963586E-11 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file H3S.chk... done + + Final State + WF centre and spread 1 ( 0.000000, -0.000000, -0.000000 ) 0.69494230 + WF centre and spread 2 ( -0.000000, 0.000000, 0.000000 ) 0.85496644 + WF centre and spread 3 ( 0.000000, -0.000000, -0.000000 ) 0.85496643 + WF centre and spread 4 ( -0.000000, 0.000000, -0.000000 ) 0.85496643 + WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 1.19003160 + WF centre and spread 6 ( -0.000000, -0.000000, -0.000000 ) 1.26387120 + WF centre and spread 7 ( -0.000000, -0.000000, 0.000000 ) 1.26387120 + WF centre and spread 8 ( 0.000000, 0.000000, 0.000000 ) 1.19003196 + WF centre and spread 9 ( -0.000000, -0.000000, -0.000000 ) 1.26387090 + WF centre and spread 10 ( 1.484435, 0.000000, 0.000000 ) 0.50860173 + WF centre and spread 11 ( 0.000000, 1.484435, 0.000000 ) 0.50860173 + WF centre and spread 12 ( -0.000000, 0.000000, 1.484435 ) 0.50860170 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 10.95732361 + + Spreads (Ang^2) Omega I = 6.514382804 + ================ Omega D = 0.000000000 + Omega OD = 4.442940725 + Final Spread (Ang^2) Omega Total = 10.957323530 + ------------------------------------------------------------------------------ + Time for wannierise 62.275 (sec) + + Writing checkpoint file H3S.chk... done + + *---------------------------------------------------------------------------* + | PLOTTING | + *---------------------------------------------------------------------------* + + + Calculating interpolated band-structure + + Time to calculate interpolated band structure 2.123 (sec) + + Time for plotting 2.592 (sec) + Total Execution Time 122.285 (sec) + + *===========================================================================* + | TIMING INFORMATION | + *===========================================================================* + | Tag Ncalls Time (s)| + |---------------------------------------------------------------------------| + |kmesh: get : 1 0.239| + |overlap: allocate : 1 0.001| + |overlap: read : 1 3.085| + |dis: main : 1 53.116| + |wann: main : 1 62.275| + |plot: main : 1 2.592| + *---------------------------------------------------------------------------* + + All done: wannier90 exiting diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_7band/H3S.pw2wan.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_7band/H3S.pw2wan.in new file mode 100644 index 0000000..17c18c2 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_7band/H3S.pw2wan.in @@ -0,0 +1,7 @@ +&inputpp + outdir='../work/' + prefix='H3S', + seedname = 'H3S' + write_unk = .false. + write_dmn = .false. ! additional input for symmetry-adapted mode +/ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_7band/H3S.win b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_7band/H3S.win new file mode 100644 index 0000000..d7c78fa --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_7band/H3S.win @@ -0,0 +1,569 @@ +num_bands = 20 +num_wann = +num_iter = 500 +num_print_cycles = 50 + +dis_win_max = 40 +dis_win_min = -100 +dis_num_iter = 200 +dis_mix_ratio = 0.2 + + +!=========== additional input for symmetry-adapted mode +!site_symmetry = .true. +!symmetrize_eps= 1d-9 +!=========== + + +! SYSTEM + +begin unit_cell_cart +Bohr + 2.80517625 2.80517625 2.80517625 + -2.80517625 2.80517625 2.80517625 + -2.80517625 -2.80517625 2.80517625 +end unit_cell_cart + + +begin atoms_frac + S 0.00000 0.00000 0.00000 + H 0.50000 -0.50000 0.00000 + H 0.00000 0.50000 -0.50000 + H 0.50000 0.00000 0.50000 +end atoms_frac + + +begin projections +end projections + + +begin kpoint_path +G 0.00 0.00 0.00 H 0.50 -0.50 -0.50 +H 0.50 -0.50 -0.50 N 0.50 0.00 0.00 +N 0.50 0.00 0.00 G 0.00 0.00 0.00 +G 0.00 0.00 0.00 P 0.25 -0.25 0.25 +P 0.25 -0.25 0.25 N 0.50 0.00 0.00 +end kpoint_path + +write_hr = .true. +bands_plot = .true. + + +! 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Set num_wann and fill out the projection part in H3S.win. + + + +2. Modify H3S.win to turn on symmetry-adapted mode. + + Uncomment the following two lines in H3S.win + + "!site_symmetry = .true." + "!symmetrize_eps= 1d-9 " + + + +3. Modify H3S.pw2wan.in to turn on symmetry-adapted mode. + + Set write_dmn to .true. + + + +4. Run wannier90 to generate a list of the required overlaps (written into the H3S.nnkp). + + wannier90.x -pp H3S + + + +5. Run pw2wannier90 to generate H3S.amn, H3S.mmn, H3S.dmn, and H3S.eig files (additionally H3S.sym file is also created). + + pw2wannier90.x < H3S.pw2wan.in > H3S.pw2wan.out + + + +6. Run wannier90 to construct SAWFs. + + wannier90.x H3S + + + +7. Check Wannier centers and spreads (see H3S.wout). + + + +8. Plot bands. + + gnuplot + load "H3S_band.gnu" + replot "../DFT_band.dat" w l lt -1, "H3S_band.dat" lt 1 + + diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_7band/ref/H3S.pw2wan.in b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_7band/ref/H3S.pw2wan.in new file mode 100644 index 0000000..6e804b3 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_7band/ref/H3S.pw2wan.in @@ -0,0 +1,7 @@ +&inputpp + outdir='../work/' + prefix='H3S', + seedname = 'H3S' + write_unk = .false. + write_dmn = .true. ! additional input for symmetry-adapted mode +/ diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_7band/ref/H3S.win b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_7band/ref/H3S.win new file mode 100644 index 0000000..327d917 --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/SAWF_7band/ref/H3S.win @@ -0,0 +1,571 @@ +num_bands = 20 +num_wann = 7 +num_iter = 500 +num_print_cycles = 50 + +dis_win_max = 40 +dis_win_min = -100 +dis_num_iter = 200 +dis_mix_ratio = 0.2 + + +!=========== additional input for symmetry-adapted mode +site_symmetry = .true. +symmetrize_eps= 1d-9 +!=========== + + +! SYSTEM + +begin unit_cell_cart +Bohr + 2.80517625 2.80517625 2.80517625 + -2.80517625 2.80517625 2.80517625 + -2.80517625 -2.80517625 2.80517625 +end unit_cell_cart + + +begin atoms_frac + S 0.00000 0.00000 0.00000 + H 0.50000 -0.50000 0.00000 + H 0.00000 0.50000 -0.50000 + H 0.50000 0.00000 0.50000 +end atoms_frac + + +begin projections +S:l=0; l=1 +H:l=0 +end projections + + +begin kpoint_path +G 0.00 0.00 0.00 H 0.50 -0.50 -0.50 +H 0.50 -0.50 -0.50 N 0.50 0.00 0.00 +N 0.50 0.00 0.00 G 0.00 0.00 0.00 +G 0.00 0.00 0.00 P 0.25 -0.25 0.25 +P 0.25 -0.25 0.25 N 0.50 0.00 0.00 +end kpoint_path + +write_hr = .true. +bands_plot = .true. + + +! 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Valerio Vitale (Cambridge) | + | David Vanderbilt (Rutgers University) | + | Nicola Marzari (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | Arash A. Mostofi (Imperial College London) | + | Jonathan R. Yates (University of Oxford) | + | | + | For the full list of Wannier90 3.x authors, | + | please check the code documentation and the | + | README on the GitHub page of the code | + | | + | | + | Please cite | + | | + | [ref] "Wannier90 as a community code: | + | new features and applications", | + | G. Pizzi et al., J. Phys. Cond. Matt. 32, | + | 165902 (2020). | + | http://doi.org/10.1088/1361-648X/ab51ff | + | | + | in any publications arising from the use of | + | this code. For the method please cite | + | | + | [ref] "Maximally Localized Generalised Wannier | + | Functions for Composite Energy Bands" | + | N. Marzari and D. Vanderbilt | + | Phys. Rev. B 56 12847 (1997) | + | | + | [ref] "Maximally Localized Wannier Functions | + | for Entangled Energy Bands" | + | I. Souza, N. Marzari and D. Vanderbilt | + | Phys. Rev. B 65 035109 (2001) | + | | + | | + | Copyright (c) 1996-2020 | + | The Wannier90 Developer Group and | + | individual contributors | + | | + | Release: 3.1.0 5th March 2020 | + | | + | This program is free software; you can | + | redistribute it and/or modify it under the terms | + | of the GNU General Public License as published by | + | the Free Software Foundation; either version 2 of | + | the License, or (at your option) any later version| + | | + | This program is distributed in the hope that it | + | will be useful, but WITHOUT ANY WARRANTY; without | + | even the implied warranty of MERCHANTABILITY or | + | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | + | General Public License for more details. | + | | + | You should have received a copy of the GNU General| + | Public License along with this program; if not, | + | write to the Free Software Foundation, Inc., | + | 675 Mass Ave, Cambridge, MA 02139, USA. | + | | + +---------------------------------------------------+ + | Execution started on 1May2022 at 09:54:14 | + +---------------------------------------------------+ + + ****************************************************************************** + * -> Using CODATA 2006 constant values * + * (http://physics.nist.gov/cuu/Constants/index.html) * + * -> Using Bohr value from CODATA * + ****************************************************************************** + + + Running in serial (with parallel executable) + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 1.484435 1.484435 1.484435 + a_2 -1.484435 1.484435 1.484435 + a_3 -1.484435 -1.484435 1.484435 + + Unit Cell Volume: 13.08410 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 2.116355 0.000000 2.116355 + b_2 -2.116355 2.116355 0.000000 + b_3 0.000000 -2.116355 2.116355 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | S 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + | H 1 0.50000 -0.50000 0.00000 | 1.48444 0.00000 0.00000 | + | H 2 0.00000 0.50000 -0.50000 | 0.00000 1.48444 0.00000 | + | H 3 0.50000 0.00000 0.50000 | 0.00000 0.00000 1.48444 | + *----------------------------------------------------------------------------* + ------------ + K-POINT GRID + ------------ + + Grid size = 8 x 8 x 8 Total points = 512 + + + *---------------------------------- MAIN ------------------------------------* + | Number of Wannier Functions : 7 | + | Number of Objective Wannier Functions : 7 | + | Number of input Bloch states : 20 | + | Output verbosity (1=low, 5=high) : 1 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + | Post-processing setup (write *.nnkp) : F | + | Using Gamma-only branch of algorithms : F | + | Using symmetry-adapted WF mode : T | + | Tolerance for symmetry condition on U : 0.100E-08 | + *----------------------------------------------------------------------------* + *------------------------------- WANNIERISE ---------------------------------* + | Total number of iterations : 500 | + | Number of CG steps before reset : 5 | + | Trial step length for line search : 2.000 | + | Convergence tolerence : 0.100E-09 | + | Convergence window : -1 | + | Iterations between writing output : 50 | + | Iterations between backing up to disk : 100 | + | Write r^2_nm to file : F | + | Write xyz WF centres to file : F | + | Write on-site energies <0n|H|0n> to file : F | + | Use guiding centre to control phases : F | + | Use phases for initial projections : F | + *----------------------------------------------------------------------------* + *------------------------------- DISENTANGLE --------------------------------* + | Using band disentanglement : T | + | Total number of iterations : 200 | + | Mixing ratio : 0.200 | + | Convergence tolerence : 1.000E-10 | + | Convergence window : 3 | + *----------------------------------------------------------------------------* + *-------------------------------- PLOTTING ----------------------------------* + | Plotting interpolated bandstructure : T | + | Number of K-path sections : 5 | + | Divisions along first K-path section : 100 | + | Output format : gnuplot | + | Output mode : s-k | + *----------------------------------------------------------------------------* + | K-space path sections: | + | From: G 0.000 0.000 0.000 To: H 0.500 -0.500 -0.500 | + | From: H 0.500 -0.500 -0.500 To: N 0.500 0.000 0.000 | + | From: N 0.500 0.000 0.000 To: G 0.000 0.000 0.000 | + | From: G 0.000 0.000 0.000 To: P 0.250 -0.250 0.250 | + | From: P 0.250 -0.250 0.250 To: N 0.500 0.000 0.000 | + *----------------------------------------------------------------------------* + | Plotting Hamiltonian in WF basis : T | + *----------------------------------------------------------------------------* + Time to read parameters 0.064 (sec) + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 0.374122 12 | + | 2 0.529089 6 | + | 3 0.647999 24 | + | 4 0.748245 12 | + | 5 0.836563 24 | + | 6 0.916409 8 | + | 7 0.989835 48 | + | 8 1.058178 6 | + | 9 1.122367 36 | + | 10 1.183079 24 | + | 11 1.240823 24 | + | 12 1.295998 24 | + | 13 1.348917 72 | + | 14 1.448969 48 | + | 15 1.496489 12 | + | 16 1.542546 48 | + | 17 1.587267 30 | + | 18 1.630761 72 | + | 19 1.673126 24 | + | 20 1.714444 48 | + | 21 1.754789 24 | + | 22 1.794228 48 | + | 23 1.832817 8 | + | 24 1.870612 84 | + | 25 1.907657 24 | + | 26 1.943997 96 | + | 27 1.979669 48 | + | 28 2.014710 24 | + | 29 2.083025 96 | + | 30 2.116355 6 | + | 31 2.149169 96 | + | 32 2.181489 48 | + | 33 2.213337 48 | + | 34 2.244734 36 | + | 35 2.275697 120 | + | 36 2.306245 24 | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | The following shells are used: 1 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 12 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 -0.264544 0.264544 0.000000 1.786129 | + | 2 0.264544 0.000000 0.264544 1.786129 | + | 3 0.000000 0.264544 0.264544 1.786129 | + | 4 0.000000 -0.264544 0.264544 1.786129 | + | 5 -0.264544 0.000000 0.264544 1.786129 | + | 6 0.000000 0.264544 -0.264544 1.786129 | + | 7 0.264544 0.264544 0.000000 1.786129 | + | 8 0.264544 -0.264544 0.000000 1.786129 | + | 9 0.264544 0.000000 -0.264544 1.786129 | + | 10 -0.264544 0.000000 -0.264544 1.786129 | + | 11 -0.264544 -0.264544 0.000000 1.786129 | + | 12 0.000000 -0.264544 -0.264544 1.786129 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 -0.264544 0.264544 0.000000 | + | 2 0.264544 0.000000 0.264544 | + | 3 0.000000 0.264544 0.264544 | + | 4 0.000000 -0.264544 0.264544 | + | 5 -0.264544 0.000000 0.264544 | + | 6 0.264544 0.264544 0.000000 | + +----------------------------------------------------------------------------+ + + Time to get kmesh 0.236 (sec) + *============================================================================* + | MEMORY ESTIMATE | + | Maximum RAM allocated during each phase of the calculation | + *============================================================================* + | Disentanglement 46.87 Mb | + | Wannierise: 13.82 Mb | + | plot_wannier: 13.82 Mb | + *----------------------------------------------------------------------------* + + Starting a new Wannier90 calculation ... + + + Reading overlaps from H3S.mmn : Created on 1May2022 at 9:53:53 + + Reading projections from H3S.amn : Created on 1May2022 at 9:53: 8 + + Time to read overlaps 3.790 (sec) + + *------------------------------- DISENTANGLE --------------------------------* + +----------------------------------------------------------------------------+ + | Energy Windows | + | --------------- | + | Outer: -100.00000 to 40.00000 (eV) | + | No frozen states were specified | + +----------------------------------------------------------------------------+ + Number of target bands to extract: 7 + + Unitarised projection of Wannier functions + ------------------------------------------ + A_mn = --> S = A.A^+ --> U = S^-1/2.A + In dis_project... done + No inner window (linner = F) + + Extraction of optimally-connected subspace + ------------------------------------------ + +---------------------------------------------------------------------+<-- DIS + | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS + +---------------------------------------------------------------------+<-- DIS + 1 5.66110139 5.29219363 6.971E-02 0.00 <-- DIS + 2 5.58551006 5.25755151 6.238E-02 0.10 <-- DIS + 3 5.51840516 5.22855840 5.544E-02 0.20 <-- DIS + 4 5.45916584 5.20420328 4.899E-02 0.29 <-- DIS + 5 5.40710368 5.18367255 4.310E-02 0.39 <-- DIS + 6 5.36151335 5.16630542 3.778E-02 0.48 <-- DIS + 7 5.32170503 5.15156515 3.303E-02 0.57 <-- DIS + 8 5.28702464 5.13901306 2.880E-02 0.67 <-- DIS + 9 5.25686534 5.12828870 2.507E-02 0.76 <-- DIS + 10 5.23067296 5.11909625 2.180E-02 0.86 <-- DIS + 11 5.20794767 5.11119077 1.893E-02 0.95 <-- DIS + 12 5.18824288 5.10437005 1.643E-02 1.05 <-- DIS + 13 5.17116263 5.09846596 1.426E-02 1.14 <-- DIS + 14 5.15635803 5.09333863 1.237E-02 1.24 <-- DIS + 15 5.14352320 5.08887118 1.074E-02 1.33 <-- DIS + 16 5.13239107 5.08496606 9.327E-03 1.43 <-- DIS + 17 5.12272929 5.08154128 8.105E-03 1.52 <-- DIS + 18 5.11433628 5.07852814 7.051E-03 1.61 <-- DIS + 19 5.10703759 5.07586863 6.141E-03 1.71 <-- DIS + 20 5.10068251 5.07351355 5.355E-03 1.81 <-- DIS + 21 5.09514108 5.07142174 4.677E-03 1.91 <-- DIS + 22 5.09030137 5.06955796 4.092E-03 2.01 <-- DIS + 23 5.08606709 5.06789219 3.586E-03 2.10 <-- DIS + 24 5.08235544 5.06639902 3.149E-03 2.22 <-- DIS + 25 5.07909528 5.06505659 2.772E-03 2.31 <-- DIS + 26 5.07622549 5.06384651 2.445E-03 2.41 <-- DIS + 27 5.07369364 5.06275256 2.161E-03 2.50 <-- DIS + 28 5.07145464 5.06176099 1.915E-03 2.59 <-- DIS + 29 5.06946979 5.06085995 1.701E-03 2.69 <-- DIS + 30 5.06770584 5.06003917 1.515E-03 2.78 <-- DIS + 31 5.06613420 5.05928975 1.353E-03 2.88 <-- DIS + 32 5.06473027 5.05860395 1.211E-03 2.97 <-- DIS + 33 5.06347289 5.05797505 1.087E-03 3.06 <-- DIS + 34 5.06234382 5.05739713 9.781E-04 3.15 <-- DIS + 35 5.06132733 5.05686505 8.824E-04 3.25 <-- DIS + 36 5.06040985 5.05637427 7.981E-04 3.34 <-- DIS + 37 5.05957962 5.05592082 7.237E-04 3.44 <-- DIS + 38 5.05882647 5.05550117 6.578E-04 3.53 <-- DIS + 39 5.05814160 5.05511220 5.993E-04 3.62 <-- DIS + 40 5.05751733 5.05475115 5.472E-04 3.72 <-- DIS + 41 5.05694701 5.05441557 5.008E-04 3.81 <-- DIS + 42 5.05642483 5.05410326 4.593E-04 3.91 <-- DIS + 43 5.05594571 5.05381225 4.221E-04 4.00 <-- DIS + 44 5.05550521 5.05354079 3.887E-04 4.09 <-- DIS + 45 5.05509944 5.05328730 3.586E-04 4.18 <-- DIS + 46 5.05472496 5.05305034 3.314E-04 4.28 <-- DIS + 47 5.05437877 5.05282864 3.068E-04 4.37 <-- DIS + 48 5.05405820 5.05262104 2.844E-04 4.46 <-- DIS + 49 5.05376088 5.05242646 2.641E-04 4.56 <-- DIS + 50 5.05348473 5.05224396 2.456E-04 4.65 <-- DIS + 51 5.05322787 5.05207267 2.287E-04 4.74 <-- DIS + 52 5.05298866 5.05191177 2.132E-04 4.84 <-- DIS + 53 5.05276561 5.05176055 1.990E-04 4.93 <-- DIS + 54 5.05255738 5.05161834 1.859E-04 5.03 <-- DIS + 55 5.05236278 5.05148451 1.739E-04 5.12 <-- DIS + 56 5.05218073 5.05135852 1.628E-04 5.22 <-- DIS + 57 5.05201026 5.05123983 1.525E-04 5.31 <-- DIS + 58 5.05185050 5.05112798 1.430E-04 5.40 <-- DIS + 59 5.05170065 5.05102251 1.343E-04 5.50 <-- DIS + 60 5.05155997 5.05092302 1.261E-04 5.59 <-- DIS + 61 5.05142782 5.05082915 1.185E-04 5.68 <-- DIS + 62 5.05130359 5.05074051 1.115E-04 5.77 <-- DIS + 63 5.05118673 5.05065681 1.049E-04 5.86 <-- DIS + 64 5.05107673 5.05057772 9.880E-05 5.96 <-- DIS + 65 5.05097314 5.05050298 9.309E-05 6.05 <-- DIS + 66 5.05087553 5.05043232 8.776E-05 6.14 <-- DIS + 67 5.05078350 5.05036550 8.277E-05 6.23 <-- DIS + 68 5.05069669 5.05030229 7.810E-05 6.33 <-- DIS + 69 5.05061478 5.05024248 7.372E-05 6.42 <-- DIS + 70 5.05053745 5.05018587 6.962E-05 6.52 <-- DIS + 71 5.05046442 5.05013226 6.577E-05 6.61 <-- DIS + 72 5.05039541 5.05008150 6.216E-05 6.70 <-- DIS + 73 5.05033019 5.05003342 5.877E-05 6.80 <-- DIS + 74 5.05026853 5.04998786 5.558E-05 6.89 <-- DIS + 75 5.05021021 5.04994469 5.258E-05 6.98 <-- DIS + 76 5.05015503 5.04990376 4.976E-05 7.07 <-- DIS + 77 5.05010281 5.04986496 4.710E-05 7.17 <-- DIS + 78 5.05005338 5.04982817 4.460E-05 7.26 <-- DIS + 79 5.05000657 5.04979327 4.224E-05 7.35 <-- DIS + 80 5.04996223 5.04976016 4.002E-05 7.45 <-- DIS + 81 5.04992022 5.04972874 3.792E-05 7.54 <-- DIS + 82 5.04988042 5.04969893 3.594E-05 7.63 <-- DIS + 83 5.04984269 5.04967063 3.407E-05 7.72 <-- DIS + 84 5.04980692 5.04964377 3.231E-05 7.82 <-- DIS + 85 5.04977300 5.04961826 3.064E-05 7.91 <-- DIS + 86 5.04974082 5.04959404 2.907E-05 8.00 <-- DIS + 87 5.04971030 5.04957103 2.758E-05 8.10 <-- DIS + 88 5.04968134 5.04954917 2.617E-05 8.19 <-- DIS + 89 5.04965385 5.04952840 2.484E-05 8.28 <-- DIS + 90 5.04962776 5.04950867 2.359E-05 8.38 <-- DIS + 91 5.04960300 5.04948992 2.239E-05 8.47 <-- DIS + 92 5.04957948 5.04947209 2.127E-05 8.56 <-- DIS + 93 5.04955714 5.04945514 2.020E-05 8.65 <-- DIS + 94 5.04953593 5.04943903 1.919E-05 8.75 <-- DIS + 95 5.04951577 5.04942371 1.823E-05 8.84 <-- DIS + 96 5.04949662 5.04940914 1.732E-05 8.93 <-- DIS + 97 5.04947843 5.04939528 1.647E-05 9.04 <-- DIS + 98 5.04946113 5.04938210 1.565E-05 9.13 <-- DIS + 99 5.04944469 5.04936956 1.488E-05 9.22 <-- DIS + 100 5.04942906 5.04935763 1.415E-05 9.32 <-- DIS + 101 5.04941420 5.04934628 1.345E-05 9.41 <-- DIS + 102 5.04940007 5.04933547 1.279E-05 9.50 <-- DIS + 103 5.04938663 5.04932519 1.217E-05 9.60 <-- DIS + 104 5.04937384 5.04931540 1.157E-05 9.69 <-- DIS + 105 5.04936168 5.04930608 1.101E-05 9.78 <-- DIS + 106 5.04935011 5.04929721 1.048E-05 9.87 <-- DIS + 107 5.04933911 5.04928876 9.970E-06 9.96 <-- DIS + 108 5.04932863 5.04928072 9.489E-06 10.05 <-- DIS + 109 5.04931866 5.04927306 9.031E-06 10.14 <-- DIS + 110 5.04930917 5.04926577 8.597E-06 10.26 <-- DIS + 111 5.04930014 5.04925882 8.184E-06 10.35 <-- DIS + 112 5.04929154 5.04925220 7.792E-06 10.44 <-- DIS + 113 5.04928335 5.04924589 7.419E-06 10.54 <-- DIS + 114 5.04927556 5.04923988 7.065E-06 10.63 <-- DIS + 115 5.04926813 5.04923416 6.728E-06 10.72 <-- DIS + 116 5.04926106 5.04922871 6.408E-06 10.81 <-- DIS + 117 5.04925433 5.04922351 6.104E-06 10.90 <-- DIS + 118 5.04924791 5.04921855 5.814E-06 10.99 <-- DIS + 119 5.04924180 5.04921383 5.539E-06 11.09 <-- DIS + 120 5.04923598 5.04920933 5.278E-06 11.18 <-- DIS + 121 5.04923043 5.04920504 5.029E-06 11.27 <-- DIS + 122 5.04922515 5.04920096 4.792E-06 11.37 <-- DIS + 123 5.04922011 5.04919706 4.567E-06 11.46 <-- DIS + 124 5.04921531 5.04919334 4.352E-06 11.55 <-- DIS + 125 5.04921074 5.04918980 4.148E-06 11.64 <-- DIS + 126 5.04920638 5.04918642 3.954E-06 11.73 <-- DIS + 127 5.04920222 5.04918319 3.769E-06 11.82 <-- DIS + 128 5.04919826 5.04918012 3.593E-06 11.91 <-- DIS + 129 5.04919449 5.04917719 3.426E-06 12.00 <-- DIS + 130 5.04919089 5.04917439 3.266E-06 12.10 <-- DIS + 131 5.04918745 5.04917173 3.114E-06 12.19 <-- DIS + 132 5.04918418 5.04916918 2.970E-06 12.28 <-- DIS + 133 5.04918106 5.04916676 2.832E-06 12.38 <-- DIS + 134 5.04917808 5.04916444 2.701E-06 12.47 <-- DIS + 135 5.04917524 5.04916223 2.576E-06 12.56 <-- DIS + 136 5.04917253 5.04916013 2.457E-06 12.66 <-- DIS + 137 5.04916995 5.04915812 2.344E-06 12.75 <-- DIS + 138 5.04916749 5.04915620 2.236E-06 12.84 <-- DIS + 139 5.04916514 5.04915437 2.133E-06 12.94 <-- DIS + 140 5.04916289 5.04915262 2.035E-06 13.04 <-- DIS + 141 5.04916075 5.04915095 1.941E-06 13.13 <-- DIS + 142 5.04915871 5.04914936 1.852E-06 13.22 <-- DIS + 143 5.04915677 5.04914784 1.767E-06 13.32 <-- DIS + 144 5.04915491 5.04914639 1.686E-06 13.41 <-- DIS + 145 5.04915314 5.04914501 1.609E-06 13.51 <-- DIS + 146 5.04915144 5.04914369 1.536E-06 13.60 <-- DIS + 147 5.04914983 5.04914243 1.466E-06 13.69 <-- DIS + 148 5.04914829 5.04914123 1.399E-06 13.79 <-- DIS + 149 5.04914682 5.04914008 1.335E-06 13.88 <-- DIS + 150 5.04914541 5.04913898 1.274E-06 13.97 <-- DIS + 151 5.04914408 5.04913793 1.216E-06 14.07 <-- DIS + 152 5.04914280 5.04913693 1.161E-06 14.16 <-- DIS + 153 5.04914158 5.04913598 1.108E-06 14.26 <-- DIS + 154 5.04914041 5.04913507 1.058E-06 14.35 <-- DIS + 155 5.04913930 5.04913420 1.010E-06 14.44 <-- DIS + 156 5.04913824 5.04913337 9.642E-07 14.54 <-- DIS + 157 5.04913722 5.04913257 9.206E-07 14.63 <-- DIS + 158 5.04913625 5.04913182 8.788E-07 14.72 <-- DIS + 159 5.04913533 5.04913109 8.392E-07 14.82 <-- DIS + 160 5.04913445 5.04913040 8.013E-07 14.91 <-- DIS + 161 5.04913361 5.04912974 7.652E-07 15.00 <-- DIS + 162 5.04913280 5.04912911 7.307E-07 15.10 <-- DIS + 163 5.04913203 5.04912851 6.977E-07 15.19 <-- DIS + 164 5.04913130 5.04912793 6.663E-07 15.28 <-- DIS + 165 5.04913060 5.04912739 6.363E-07 15.37 <-- DIS + 166 5.04912993 5.04912686 6.077E-07 15.46 <-- DIS + 167 5.04912929 5.04912636 5.796E-07 15.55 <-- DIS + 168 5.04912868 5.04912588 5.544E-07 15.64 <-- DIS + 169 5.04912810 5.04912542 5.294E-07 15.73 <-- DIS + 170 5.04912754 5.04912499 5.057E-07 15.83 <-- DIS + 171 5.04912701 5.04912458 4.819E-07 15.92 <-- DIS + 172 5.04912650 5.04912417 4.614E-07 16.01 <-- DIS + 173 5.04912602 5.04912379 4.408E-07 16.11 <-- DIS + 174 5.04912555 5.04912343 4.210E-07 16.20 <-- DIS + 175 5.04912511 5.04912308 4.015E-07 16.29 <-- DIS + 176 5.04912469 5.04912275 3.842E-07 16.39 <-- DIS + 177 5.04912428 5.04912243 3.671E-07 16.48 <-- DIS + 178 5.04912390 5.04912213 3.507E-07 16.57 <-- DIS + 179 5.04912353 5.04912184 3.350E-07 16.66 <-- DIS + 180 5.04912318 5.04912156 3.201E-07 16.75 <-- DIS + 181 5.04912284 5.04912130 3.051E-07 16.85 <-- DIS + 182 5.04912252 5.04912104 2.922E-07 16.94 <-- DIS + 183 5.04912221 5.04912080 2.792E-07 17.03 <-- DIS + 184 5.04912192 5.04912057 2.668E-07 17.12 <-- DIS + 185 5.04912164 5.04912035 2.549E-07 17.21 <-- DIS + 186 5.04912137 5.04912014 2.436E-07 17.30 <-- DIS + 187 5.04912111 5.04911994 2.328E-07 17.40 <-- DIS + 188 5.04912087 5.04911975 2.224E-07 17.49 <-- DIS + 189 5.04912064 5.04911956 2.126E-07 17.58 <-- DIS + 190 5.04912041 5.04911939 2.031E-07 17.67 <-- DIS + 191 5.04912020 5.04911922 1.940E-07 17.77 <-- DIS + 192 5.04911999 5.04911906 1.856E-07 17.86 <-- DIS + 193 5.04911980 5.04911890 1.773E-07 17.95 <-- DIS + 194 5.04911961 5.04911876 1.694E-07 18.04 <-- DIS + 195 5.04911943 5.04911862 1.617E-07 18.14 <-- DIS + 196 5.04911926 5.04911848 1.548E-07 18.23 <-- DIS + 197 5.04911910 5.04911835 1.479E-07 18.32 <-- DIS + 198 5.04911895 5.04911823 1.413E-07 18.41 <-- DIS + 199 5.04911880 5.04911812 1.350E-07 18.51 <-- DIS + 200 5.04911866 5.04911800 1.291E-07 18.60 <-- DIS + + <<< Warning: Maximum number of disentanglement iterations reached >>> + <<< Disentanglement convergence criteria not satisfied >>> + + Final Omega_I 5.04911800 (Ang^2) + + +----------------------------------------------------------------------------+ + + Time to disentangle bands 18.776 (sec) + + Writing checkpoint file H3S.chk... done + + + *------------------------------- WANNIERISE ---------------------------------* + +--------------------------------------------------------------------+<-- CONV + | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV + +--------------------------------------------------------------------+<-- CONV + + ------------------------------------------------------------------------------ + Initial State + WF centre and spread 1 ( -0.000000, -0.000000, 0.000000 ) 0.93882300 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 1.12762087 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 1.12762084 + WF centre and spread 4 ( -0.000000, -0.000000, -0.000000 ) 1.12762084 + WF centre and spread 5 ( 1.484435, -0.000000, 0.000000 ) 0.81222374 + WF centre and spread 6 ( 0.000000, 1.484435, 0.000000 ) 0.81222373 + WF centre and spread 7 ( -0.000000, 0.000000, 1.484435 ) 0.81222376 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.75835677 + + 0 0.676E+01 0.0000000000 6.7583567720 18.71 <-- CONV + O_D= 0.0000000 O_OD= 1.7092388 O_TOT= 6.7583568 <-- SPRD + ------------------------------------------------------------------------------ + Cycle: 1 + WF centre and spread 1 ( -0.000000, -0.000000, 0.000000 ) 0.91509031 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 1.12731804 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 1.12731801 + WF centre and spread 4 ( -0.000000, -0.000000, -0.000000 ) 1.12731801 + WF centre and spread 5 ( 1.484435, -0.000000, 0.000000 ) 0.79863306 + WF centre and spread 6 ( 0.000000, 1.484435, 0.000000 ) 0.79863306 + WF centre and spread 7 ( -0.000000, 0.000000, 1.484435 ) 0.79863309 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.69294357 + + 1 -0.654E-01 0.5497557092 6.6929435664 18.77 <-- CONV + O_D= 0.0000000 O_OD= 1.6438256 O_TOT= 6.6929436 <-- SPRD + Delta: O_D= -0.3512471E-13 O_OD= -0.6541321E-01 O_TOT= -0.6541321E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 50 + WF centre and spread 1 ( -0.000000, -0.000000, -0.000000 ) 0.78562783 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 1.14921514 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 1.14921511 + WF centre and spread 4 ( -0.000000, -0.000000, -0.000000 ) 1.14921511 + WF centre and spread 5 ( 1.484435, -0.000000, 0.000000 ) 0.76434729 + WF centre and spread 6 ( 0.000000, 1.484435, 0.000000 ) 0.76434729 + WF centre and spread 7 ( -0.000000, 0.000000, 1.484435 ) 0.76434732 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.52631509 + + 50 -0.139E-05 0.0026254336 6.5263151214 21.75 <-- CONV + O_D= 0.0000000 O_OD= 1.4771971 O_TOT= 6.5263151 <-- SPRD + Delta: O_D= -0.1241040E-08 O_OD= -0.1393348E-05 O_TOT= -0.1394589E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 100 + WF centre and spread 1 ( -0.000000, -0.000000, -0.000000 ) 0.78510488 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 1.14878020 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 1.14878017 + WF centre and spread 4 ( -0.000000, -0.000000, -0.000000 ) 1.14878017 + WF centre and spread 5 ( 1.484435, -0.000000, 0.000000 ) 0.76495431 + WF centre and spread 6 ( 0.000000, 1.484435, 0.000000 ) 0.76495431 + WF centre and spread 7 ( -0.000000, 0.000000, 1.484435 ) 0.76495433 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.52630837 + + 100 -0.246E-09 0.0000217411 6.5263084343 24.78 <-- CONV + O_D= 0.0000000 O_OD= 1.4771904 O_TOT= 6.5263084 <-- SPRD + Delta: O_D= 0.9800558E-13 O_OD= -0.2460459E-09 O_TOT= -0.2459482E-09 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file H3S.chk... done + + Cycle: 150 + WF centre and spread 1 ( -0.000000, -0.000000, -0.000000 ) 0.78509926 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 1.14877512 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 1.14877509 + WF centre and spread 4 ( -0.000000, -0.000000, -0.000000 ) 1.14877509 + WF centre and spread 5 ( 1.484435, -0.000000, 0.000000 ) 0.76496125 + WF centre and spread 6 ( 0.000000, 1.484435, 0.000000 ) 0.76496125 + WF centre and spread 7 ( -0.000000, 0.000000, 1.484435 ) 0.76496128 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.52630834 + + 150 -0.492E-11 0.0000045894 6.5263084330 27.83 <-- CONV + O_D= 0.0000000 O_OD= 1.4771904 O_TOT= 6.5263084 <-- SPRD + Delta: O_D= -0.3469619E-16 O_OD= -0.4922063E-11 O_TOT= -0.4922285E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 200 + WF centre and spread 1 ( -0.000000, -0.000000, -0.000000 ) 0.78509862 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 1.14877456 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 1.14877453 + WF centre and spread 4 ( -0.000000, -0.000000, -0.000000 ) 1.14877453 + WF centre and spread 5 ( 1.484435, -0.000000, 0.000000 ) 0.76496201 + WF centre and spread 6 ( 0.000000, 1.484435, 0.000000 ) 0.76496201 + WF centre and spread 7 ( -0.000000, 0.000000, 1.484435 ) 0.76496204 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.52630831 + + 200 0.598E-12 0.0000033778 6.5263084330 30.89 <-- CONV + O_D= 0.0000000 O_OD= 1.4771904 O_TOT= 6.5263084 <-- SPRD + Delta: O_D= -0.2817354E-14 O_OD= 0.6006307E-12 O_TOT= 0.5977441E-12 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file H3S.chk... done + + Cycle: 250 + WF centre and spread 1 ( -0.000000, -0.000000, -0.000000 ) 0.78509830 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 1.14877428 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 1.14877425 + WF centre and spread 4 ( -0.000000, -0.000000, -0.000000 ) 1.14877425 + WF centre and spread 5 ( 1.484435, -0.000000, 0.000000 ) 0.76496239 + WF centre and spread 6 ( 0.000000, 1.484435, 0.000000 ) 0.76496239 + WF centre and spread 7 ( -0.000000, 0.000000, 1.484435 ) 0.76496241 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.52630828 + + 250 0.306E-12 0.0000026760 6.5263084330 33.94 <-- CONV + O_D= 0.0000000 O_OD= 1.4771904 O_TOT= 6.5263084 <-- SPRD + Delta: O_D= -0.2803178E-14 O_OD= 0.3088640E-12 O_TOT= 0.3064216E-12 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 300 + WF centre and spread 1 ( -0.000000, -0.000000, -0.000000 ) 0.78509810 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 1.14877411 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 1.14877407 + WF centre and spread 4 ( -0.000000, -0.000000, -0.000000 ) 1.14877407 + WF centre and spread 5 ( 1.484435, -0.000000, 0.000000 ) 0.76496262 + WF centre and spread 6 ( 0.000000, 1.484435, 0.000000 ) 0.76496262 + WF centre and spread 7 ( -0.000000, 0.000000, 1.484435 ) 0.76496265 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.52630825 + + 300 0.300E-12 0.0000022812 6.5263084330 36.98 <-- CONV + O_D= 0.0000000 O_OD= 1.4771904 O_TOT= 6.5263084 <-- SPRD + Delta: O_D= 0.2476812E-17 O_OD= 0.3002043E-12 O_TOT= 0.3002043E-12 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file H3S.chk... done + + Cycle: 350 + WF centre and spread 1 ( -0.000000, -0.000000, -0.000000 ) 0.78509797 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 1.14877399 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 1.14877396 + WF centre and spread 4 ( -0.000000, -0.000000, -0.000000 ) 1.14877396 + WF centre and spread 5 ( 1.484435, -0.000000, 0.000000 ) 0.76496277 + WF centre and spread 6 ( 0.000000, 1.484435, 0.000000 ) 0.76496277 + WF centre and spread 7 ( -0.000000, 0.000000, 1.484435 ) 0.76496279 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.52630822 + + 350 0.609E-12 0.0000020253 6.5263084330 40.01 <-- CONV + O_D= 0.0000000 O_OD= 1.4771904 O_TOT= 6.5263084 <-- SPRD + Delta: O_D= 0.1472740E-21 O_OD= 0.6090684E-12 O_TOT= 0.6092904E-12 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 400 + WF centre and spread 1 ( -0.000000, -0.000000, -0.000000 ) 0.78509788 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 1.14877391 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 1.14877388 + WF centre and spread 4 ( -0.000000, -0.000000, -0.000000 ) 1.14877388 + WF centre and spread 5 ( 1.484435, -0.000000, 0.000000 ) 0.76496287 + WF centre and spread 6 ( 0.000000, 1.484435, 0.000000 ) 0.76496287 + WF centre and spread 7 ( -0.000000, 0.000000, 1.484435 ) 0.76496290 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.52630819 + + 400 0.550E-12 0.0000018471 6.5263084331 43.12 <-- CONV + O_D= 0.0000000 O_OD= 1.4771904 O_TOT= 6.5263084 <-- SPRD + Delta: O_D= 0.4678587E-21 O_OD= 0.5495604E-12 O_TOT= 0.5497824E-12 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file H3S.chk... done + + Cycle: 450 + WF centre and spread 1 ( -0.000000, -0.000000, -0.000000 ) 0.78509780 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 1.14877384 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 1.14877381 + WF centre and spread 4 ( -0.000000, -0.000000, -0.000000 ) 1.14877381 + WF centre and spread 5 ( 1.484435, -0.000000, 0.000000 ) 0.76496296 + WF centre and spread 6 ( 0.000000, 1.484435, 0.000000 ) 0.76496296 + WF centre and spread 7 ( -0.000000, 0.000000, 1.484435 ) 0.76496298 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.52630816 + + 450 0.655E-12 0.0000017005 6.5263084331 46.16 <-- CONV + O_D= 0.0000000 O_OD= 1.4771904 O_TOT= 6.5263084 <-- SPRD + Delta: O_D= 0.6645356E-21 O_OD= 0.6545875E-12 O_TOT= 0.6545875E-12 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 500 + WF centre and spread 1 ( -0.000000, -0.000000, -0.000000 ) 0.78509774 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 1.14877379 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 1.14877376 + WF centre and spread 4 ( -0.000000, -0.000000, -0.000000 ) 1.14877376 + WF centre and spread 5 ( 1.484435, -0.000000, 0.000000 ) 0.76496302 + WF centre and spread 6 ( 0.000000, 1.484435, 0.000000 ) 0.76496302 + WF centre and spread 7 ( -0.000000, 0.000000, 1.484435 ) 0.76496304 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.52630813 + + 500 0.694E-12 0.0000015862 6.5263084331 49.20 <-- CONV + O_D= 0.0000000 O_OD= 1.4771904 O_TOT= 6.5263084 <-- SPRD + Delta: O_D= 0.7105193E-22 O_OD= 0.6936673E-12 O_TOT= 0.6936673E-12 <-- DLTA + ------------------------------------------------------------------------------ + + Writing checkpoint file H3S.chk... done + + Final State + WF centre and spread 1 ( -0.000000, -0.000000, -0.000000 ) 0.78509774 + WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 1.14877379 + WF centre and spread 3 ( -0.000000, -0.000000, -0.000000 ) 1.14877376 + WF centre and spread 4 ( -0.000000, -0.000000, -0.000000 ) 1.14877376 + WF centre and spread 5 ( 1.484435, -0.000000, 0.000000 ) 0.76496302 + WF centre and spread 6 ( 0.000000, 1.484435, 0.000000 ) 0.76496302 + WF centre and spread 7 ( -0.000000, 0.000000, 1.484435 ) 0.76496304 + Sum of centres and spreads ( 1.484435, 1.484435, 1.484435 ) 6.52630813 + + Spreads (Ang^2) Omega I = 5.049118003 + ================ Omega D = 0.000000000 + Omega OD = 1.477190430 + Final Spread (Ang^2) Omega Total = 6.526308433 + ------------------------------------------------------------------------------ + Time for wannierise 30.490 (sec) + + Writing checkpoint file H3S.chk... done + + *---------------------------------------------------------------------------* + | PLOTTING | + *---------------------------------------------------------------------------* + + + Calculating interpolated band-structure + + Time to calculate interpolated band structure 0.723 (sec) + + Time for plotting 0.968 (sec) + Total Execution Time 54.342 (sec) + + *===========================================================================* + | TIMING INFORMATION | + *===========================================================================* + | Tag Ncalls Time (s)| + |---------------------------------------------------------------------------| + |kmesh: get : 1 0.236| + |overlap: allocate : 1 0.000| + |overlap: read : 1 3.034| + |dis: main : 1 18.776| + |wann: main : 1 30.490| + |plot: main : 1 0.967| + *---------------------------------------------------------------------------* + + All done: wannier90 exiting diff --git a/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/pseudo/H.pbe-kjpaw_psl.1.0.0.UPF b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/pseudo/H.pbe-kjpaw_psl.1.0.0.UPF new file mode 100644 index 0000000..7b02baf --- /dev/null +++ b/2022_05_Trieste/Fri.AM.SAWF/Tutorials_SAWF/H3S/pseudo/H.pbe-kjpaw_psl.1.0.0.UPF @@ -0,0 +1,3873 @@ + + + Generated using "atomic" code by A. Dal Corso v.5.4.0 + Author: Lorenzo Paulatto + Generation date: 21Sep2016 + Pseudopotential type: PAW + Element: H + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 46. Ry + Suggested minimum cutoff for charge density: 221. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + L component and cutoff radius for Local Potential: 1 0.7500 + Pseudopotential contains additional information for GIPAW reconstruction. + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 1S 1 0 1.00 0.800 1.000 -0.477209 + Generation configuration: + 1S 1 0 1.00 0.800 1.000 -0.477206 + 1S 1 0 0.00 0.800 1.000 0.050000 + 2P 2 1 -1.00 0.750 0.750 0.050000 + + Pseudization used: troullier-martins + + &input + title='H', + zed=1., + rel=1, + config='1s1 2p-2', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.true., + pseudotype=3, + file_pseudopw='H.pbe-kjpaw_psl.1.0.0.UPF', + author='Lorenzo Paulatto', + lloc=1, + which_augfun='PSQ', + rmatch_augfun_nc=.true., + tm=.true. + / +3 +1S 1 0 1.00 0.00 0.80 1.00 0.0 +1S 1 0 0.00 0.05 0.80 1.00 0.0 +2P 2 1 -1.00 0.05 0.75 0.75 0.0 + + + + + + + + + 9.118819655545162E-004 9.233520286690222E-004 9.349663674165823E-004 9.467267965612539E-004 + 9.586351536940197E-004 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Dal Corso v.5.4.0 + Author: ADC + Generation date: 21Sep2016 + Pseudopotential type: PAW + Element: S + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 39. Ry + Suggested minimum cutoff for charge density: 181. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.8000 + Pseudopotential contains additional information for GIPAW reconstruction. + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 3S 1 0 2.00 1.500 1.700 -1.268328 + 3P 2 1 4.00 1.500 1.700 -0.515140 + Generation configuration: + 3S 1 0 2.00 1.500 1.700 -1.268323 + 3S 1 0 0.00 1.500 1.700 6.000000 + 3P 2 1 4.00 1.500 1.700 -0.515136 + 3P 2 1 0.00 1.500 1.700 3.000000 + 3D 3 2 0.00 1.500 1.700 0.100000 + 3D 3 2 0.00 1.500 1.700 0.300000 + + Pseudization used: troullier-martins + + &input + title='S', + zed=16., + rel=1, + config='[Ne] 3s2 3p4 3d-1', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.true., + pseudotype=3, + file_pseudopw='S.pbe-n-kjpaw_psl.1.0.0.UPF', + author='ADC', + lloc=-1, + rcloc=1.8, + which_augfun='PSQ', + rmatch_augfun_nc=.true., + nlcc=.true., + new_core_ps=.true., + rcore=1.5, + tm=.true. + / +6 +3S 1 0 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