From f56fdc2b3eac6fdfe57628cde83c626a5f55b9a3 Mon Sep 17 00:00:00 2001 From: Junfeng Qiao Date: Tue, 15 Jun 2021 12:25:23 +0200 Subject: [PATCH 1/2] Add files for 2021 EPW school --- 2021_06_EPW/README.md | 12 + 2021_06_EPW/ex1/01_scf.in | 28 + 2021_06_EPW/ex1/03_bandsx.in | 6 + 2021_06_EPW/ex1/06_pw2wan.in | 8 + 2021_06_EPW/ex1/ex1.win | 47 + 2021_06_EPW/ex1/pseudo/Si.pbe-n-van.UPF | 7640 +++++ 2021_06_EPW/ex3/01_scf.in | 22 + 2021_06_EPW/ex3/04_nscf.in | 533 + 2021_06_EPW/ex3/05_pw2wan.in | 8 + 2021_06_EPW/ex3/ex3.win | 554 + .../ex3/pseudo/Pb.pbe-dn-kjpaw_psl.0.2.2.UPF | 24108 ++++++++++++++++ 2021_06_EPW/ex4/01_scf.in | 22 + 2021_06_EPW/ex4/02_bands.in | 27 + 2021_06_EPW/ex4/03_bandsx.in | 5 + 2021_06_EPW/ex4/04_nscf.in | 533 + 2021_06_EPW/ex4/05_proj.in | 6 + 2021_06_EPW/ex4/06_pw2wan.in | 8 + 2021_06_EPW/ex4/ex4.win | 549 + 2021_06_EPW/ex4/generate_weights.sh | 22 + .../ex4/pseudo/Pb.pbe-dn-kjpaw_psl.0.2.2.UPF | 24108 ++++++++++++++++ 2021_06_EPW/ex5/01_scf.in | 26 + 2021_06_EPW/ex5/02_nscf.in | 89 + 2021_06_EPW/ex5/03_pw2wan.in | 9 + 2021_06_EPW/ex5/ex5.win | 114 + 2021_06_EPW/ex5/pseudo/Ba-vdb-usp-pbe.UPF | 7683 +++++ 2021_06_EPW/ex5/pseudo/O.pbe-van_ak.UPF | 3655 +++ 2021_06_EPW/ex5/pseudo/Ti.pbe-sp-van_ak.UPF | 7459 +++++ 2021_06_EPW/wannier-tutorial.pdf | Bin 0 -> 289594 bytes README.md | 1 + 29 files changed, 77282 insertions(+) create mode 100644 2021_06_EPW/README.md create mode 100644 2021_06_EPW/ex1/01_scf.in create mode 100644 2021_06_EPW/ex1/03_bandsx.in create mode 100644 2021_06_EPW/ex1/06_pw2wan.in create mode 100644 2021_06_EPW/ex1/ex1.win create mode 100644 2021_06_EPW/ex1/pseudo/Si.pbe-n-van.UPF create mode 100644 2021_06_EPW/ex3/01_scf.in create mode 100644 2021_06_EPW/ex3/04_nscf.in create mode 100644 2021_06_EPW/ex3/05_pw2wan.in create mode 100644 2021_06_EPW/ex3/ex3.win create mode 100644 2021_06_EPW/ex3/pseudo/Pb.pbe-dn-kjpaw_psl.0.2.2.UPF create mode 100644 2021_06_EPW/ex4/01_scf.in create mode 100644 2021_06_EPW/ex4/02_bands.in create mode 100644 2021_06_EPW/ex4/03_bandsx.in create mode 100644 2021_06_EPW/ex4/04_nscf.in create mode 100644 2021_06_EPW/ex4/05_proj.in create mode 100644 2021_06_EPW/ex4/06_pw2wan.in create mode 100644 2021_06_EPW/ex4/ex4.win create mode 100755 2021_06_EPW/ex4/generate_weights.sh create mode 100644 2021_06_EPW/ex4/pseudo/Pb.pbe-dn-kjpaw_psl.0.2.2.UPF create mode 100644 2021_06_EPW/ex5/01_scf.in create mode 100644 2021_06_EPW/ex5/02_nscf.in create mode 100644 2021_06_EPW/ex5/03_pw2wan.in create mode 100644 2021_06_EPW/ex5/ex5.win create mode 100644 2021_06_EPW/ex5/pseudo/Ba-vdb-usp-pbe.UPF create mode 100644 2021_06_EPW/ex5/pseudo/O.pbe-van_ak.UPF create mode 100644 2021_06_EPW/ex5/pseudo/Ti.pbe-sp-van_ak.UPF create mode 100755 2021_06_EPW/wannier-tutorial.pdf diff --git a/2021_06_EPW/README.md b/2021_06_EPW/README.md new file mode 100644 index 0000000..c7042d7 --- /dev/null +++ b/2021_06_EPW/README.md @@ -0,0 +1,12 @@ +# Wannier90 hands-on of 2021 Virtual School on Electron-Phonon Physics and the EPW code, 14th June 2021 + +This folder contains the material used for the Wannier90 hands-on sessions of the +"[2021 Virtual School on Electron-Phonon Physics and the EPW code](https://epw2021.oden.utexas.edu/74-schedule)". + +You will find, a [PDF document](wannier-tutorial.pdf) for the session, and in each subfolder, the input files for the 5 exercises: + +- Exercise 1: [Silicon valence bands](ex1/) +- Exercise 2: [Silicon valence and conduction bands](ex2/) +- Exercise 3: [Lead Fermi surface and band structure](ex3/) +- Exercise 4: [Lead SCDM parameters from projectability](ex4/) +- Exercise 5: [BaTiO3 ferroelectricity](ex5/) diff --git a/2021_06_EPW/ex1/01_scf.in b/2021_06_EPW/ex1/01_scf.in new file mode 100644 index 0000000..e18014c --- /dev/null +++ b/2021_06_EPW/ex1/01_scf.in @@ -0,0 +1,28 @@ +&control + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'si' + pseudo_dir = 'pseudo/' + outdir = 'out/' +/ +&system + ibrav = 0 + nat = 2 + ntyp = 1 + ecutwfc = 25.0 + ecutrho = 200.0 +/ +&electrons + conv_thr = 1.0d-10 +/ +ATOMIC_SPECIES +Si 28. Si.pbe-n-van.UPF +ATOMIC_POSITIONS crystal +Si -0.25 0.75 -0.25 +Si 0.00 0.00 0.00 +K_POINTS automatic +10 10 10 0 0 0 +CELL_PARAMETERS bohr +-5.1 0.0 5.1 + 0.0 5.1 5.1 +-5.1 5.1 0.0 diff --git a/2021_06_EPW/ex1/03_bandsx.in b/2021_06_EPW/ex1/03_bandsx.in new file mode 100644 index 0000000..adbc669 --- /dev/null +++ b/2021_06_EPW/ex1/03_bandsx.in @@ -0,0 +1,6 @@ +&bands + prefix = 'si' + outdir = 'out/' + filband = 'bands.dat' + lsym = .false. +/ diff --git a/2021_06_EPW/ex1/06_pw2wan.in b/2021_06_EPW/ex1/06_pw2wan.in new file mode 100644 index 0000000..83f3e75 --- /dev/null +++ b/2021_06_EPW/ex1/06_pw2wan.in @@ -0,0 +1,8 @@ +&inputpp + outdir = 'out/' + prefix = 'si' + seedname = 'ex1' + write_amn = .true. + write_mmn = .true. + write_unk = .true. +/ diff --git a/2021_06_EPW/ex1/ex1.win b/2021_06_EPW/ex1/ex1.win new file mode 100644 index 0000000..db13b4c --- /dev/null +++ b/2021_06_EPW/ex1/ex1.win @@ -0,0 +1,47 @@ +use_ws_distance = .true. + +num_bands = XXX +num_wann = XXX +num_iter = 100 + +iprint = 2 +num_dump_cycles = 10 +num_print_cycles = 10 + +!! To plot the WFs +! restart = plot +wannier_plot = true +wannier_plot_supercell = 3 +! wannier_plot_list = 1,5 + +!! To plot the WF interpolated bandstructure +bands_plot = true +begin kpoint_path +L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 +G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 +end kpoint_path + +!! !! Bond-centred s-orbitals +begin projections +f=-0.125,-0.125, 0.375:s +f= 0.375,-0.125,-0.125:s +f=-0.125, 0.375,-0.125:s +f=-0.125,-0.125,-0.125:s +end projections + +begin atoms_frac +Si -0.25 0.75 -0.25 +Si 0.00 0.00 0.00 +end atoms_frac + +begin unit_cell_cart + bohr +-5.10 0.00 5.10 + 0.00 5.10 5.10 +-5.10 5.10 0.00 +end unit_cell_cart + +mp_grid = XXX XXX XXX +begin kpoints +XXX +end kpoints diff --git a/2021_06_EPW/ex1/pseudo/Si.pbe-n-van.UPF b/2021_06_EPW/ex1/pseudo/Si.pbe-n-van.UPF new file mode 100644 index 0000000..a6336a2 --- /dev/null +++ b/2021_06_EPW/ex1/pseudo/Si.pbe-n-van.UPF @@ -0,0 +1,7640 @@ + +Generated using Vanderbilt code, version 7 3 5 +Author: unknown Generation date: 10 6 2004 +Automatically converted from original format + 1 The Pseudo was generated with a Scalar-Relativistic Calculation + 1.70000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +3S 3 0 2.00 10.00000000000 1.70000000000 -0.79473140944 +3P 3 1 2.00 10.00000000000 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1.77176448885E-03 1.86282387793E-03 1.95856650648E-03 + 2.05923351762E-03 2.16507857609E-03 2.27636832718E-03 2.39338324803E-03 + 2.51641831346E-03 2.64578364260E-03 2.78180543633E-03 2.92482672618E-03 + 3.07520824090E-03 3.23332928251E-03 3.39958891664E-03 3.57440653975E-03 + 3.75822360067E-03 3.95150385535E-03 4.15473552813E-03 4.36843169385E-03 + 4.59313211894E-03 4.82940433307E-03 5.07784539118E-03 5.33908297389E-03 + 5.61377726234E-03 5.90262263853E-03 6.20634924848E-03 6.52572497956E-03 + 6.86155741931E-03 7.21469574589E-03 7.58603326662E-03 7.97650897131E-03 + 8.38711073170E-03 8.81887718421E-03 9.27290055107E-03 9.75032942251E-03 + 1.02523716134E-02 1.07802971480E-02 1.13354414155E-02 1.19192086371E-02 + 1.25330752597E-02 1.31785934490E-02 1.38573954498E-02 1.45711969943E-02 + 1.53218018738E-02 1.61111063422E-02 1.69411037907E-02 1.78138890665E-02 + 1.87316646737E-02 1.96967447094E-02 2.07115612963E-02 2.17786703624E-02 + 2.29007569469E-02 2.40806425708E-02 2.53212907735E-02 2.66258144584E-02 + 2.79974834156E-02 2.94397305220E-02 3.09561608957E-02 3.25505586224E-02 + 3.42268958679E-02 3.59893408762E-02 3.78422673589E-02 3.97902628447E-02 + 4.18381392319E-02 4.39909409015E-02 4.62539564623E-02 4.86327269980E-02 + 5.11330583071E-02 5.37610295060E-02 5.65230057640E-02 5.94256473330E-02 + 6.24759216881E-02 6.56811134403E-02 6.90488363547E-02 7.25870426925E-02 + 7.63040349502E-02 8.02084754954E-02 8.43093961531E-02 8.86162085621E-02 + 9.31387106798E-02 9.78870976782E-02 1.02871965039E-01 1.08104317377E-01 + 1.13595569874E-01 1.19357552445E-01 1.25402509354E-01 1.31743096800E-01 + 1.38392379321E-01 1.45363820958E-01 1.52671275427E-01 1.60328969244E-01 + 1.68351484196E-01 1.76753730390E-01 1.85550918385E-01 1.94758520280E-01 + 2.04392227740E-01 2.14467899534E-01 2.25001501658E-01 2.36009037045E-01 + 2.47506466290E-01 2.59509614601E-01 2.72034066917E-01 2.85095051445E-01 + 2.98707303379E-01 3.12884918079E-01 3.27641181120E-01 3.42988385883E-01 + 3.58937623477E-01 3.75498560294E-01 3.92679183334E-01 4.10485532748E-01 + 4.28921397687E-01 4.47987999166E-01 4.67683635957E-01 4.88003310941E-01 + 5.08938328739E-01 5.30475865510E-01 5.52598516300E-01 5.75283815854E-01 + 5.98503740271E-01 6.22224186048E-01 6.46404439697E-01 6.70996630197E-01 + 6.95945186751E-01 7.21186290845E-01 7.46647350919E-01 7.72246492940E-01 + 7.97892094203E-01 8.23482365047E-01 8.48905000298E-01 8.74036919488E-01 + 8.98744112009E-01 9.22881620070E-01 9.46293672733E-01 9.68814010273E-01 + 9.90266415378E-01 1.01046549206E+00 1.02921770890E+00 1.04632274680E+00 + 1.06157516227E+00 1.07476640514E+00 1.08568718046E+00 1.09413018683E+00 + 1.09989320069E+00 1.10278249518E+00 1.10261655126E+00 1.09922998297E+00 + 1.09247759151E+00 1.08223840624E+00 1.06841954572E+00 1.05095967420E+00 + 1.02983179830E+00 1.00504506590E+00 9.76645220841E-01 9.44713265117E-01 + 9.09361900086E-01 8.70729231775E-01 8.28969287630E-01 7.84238878489E-01 + 7.36680471557E-01 6.86400889721E-01 6.33445909156E-01 5.77771256127E-01 + 5.19210994776E-01 4.57445119431E-01 3.91969074241E-01 3.22069240688E-01 + 2.46809933728E-01 1.65039358127E-01 7.54240942161E-02 -2.34758845462E-02 + -1.33077247596E-01 -2.54571656162E-01 -3.88634124519E-01 -5.35022814077E-01 + -6.92053982197E-01 -8.55942248259E-01 -1.02000944364E+00 -1.17378863599E+00 + -1.30208853233E+00 -1.38414460834E+00 -1.39307702124E+00 -1.31054109273E+00 + -1.17327670048E+00 -9.70630367671E-01 -7.02456435725E-01 -3.92594233267E-01 + -1.10774587580E-01 2.21696686966E-03 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + + + 9 Number of nonzero Dij + 1 1 1.81213232144E-01 + 1 2 3.70549966463E+00 + 2 2 -3.06932326910E+00 + 3 3 -1.75259199573E+00 + 3 4 3.77872885451E+00 + 4 4 -1.23050699660E+00 + 5 5 1.18926255979E+00 + 5 6 -2.82957147603E+00 + 6 6 6.59070714910E+00 + + + 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + + 1 9.00000000000E-01 + 2 9.00000000000E-01 + 3 9.00000000000E-01 + 4 9.00000000000E-01 + 5 9.00000000000E-01 + + 1 1 0 i j (l(j)) + -6.00817150380E-01 Q_int + 0.00000000000E+00 -4.47161134812E-13 -1.81883139255E-12 -4.16162999528E-12 + -7.52401317886E-12 -1.19563407755E-11 -1.75109451258E-11 -2.42422024003E-11 + -3.22066064132E-11 -4.14628450150E-11 -5.20718791514E-11 -6.40970246810E-11 + -7.76040370462E-11 -9.26611988962E-11 -1.09339410762E-10 -1.27712284890E-10 + -1.47856242342E-10 -1.69850613472E-10 -1.93777741897E-10 -2.19723092088E-10 + -2.47775360690E-10 -2.78026591715E-10 -3.10572295735E-10 -3.45511573205E-10 + -3.82947242068E-10 -4.22985969788E-10 -4.65738409954E-10 -5.11319343620E-10 + -5.59847825538E-10 -6.11447335461E-10 -6.66245934673E-10 -7.24376427938E-10 + -7.85976531062E-10 -8.51189044223E-10 -9.20162031320E-10 -9.93049005500E-10 + -1.07000912110E-09 -1.15120737221E-09 -1.23681479810E-09 -1.32700869574E-09 + -1.42197283964E-09 -1.52189770925E-09 -1.62698072426E-09 -1.73742648795E-09 + -1.85344703897E-09 -1.97526211173E-09 -2.10309940588E-09 -2.23719486491E-09 + -2.37779296446E-09 -2.52514701048E-09 -2.67951944773E-09 -2.84118217877E-09 + -3.01041689403E-09 -3.18751541318E-09 -3.37278003821E-09 -3.56652391870E-09 + -3.76907142956E-09 -3.98075856188E-09 -4.20193332699E-09 -4.43295617459E-09 + -4.67420042515E-09 -4.92605271714E-09 -5.18891346960E-09 -5.46319736061E-09 + -5.74933382216E-09 -6.04776755195E-09 -6.35895904284E-09 -6.68338513025E-09 + -7.02153955858E-09 -7.37393356680E-09 -7.74109649424E-09 -8.12357640708E-09 + -8.52194074638E-09 -8.93677699800E-09 -9.36869338600E-09 -9.81831958917E-09 + -1.02863074825E-08 -1.07733319038E-08 -1.12800914467E-08 -1.18073092809E-08 + -1.23557339996E-08 -1.29261404975E-08 -1.35193308772E-08 -1.41361353877E-08 + -1.47774133943E-08 -1.54440543821E-08 -1.61369789937E-08 -1.68571401019E-08 + -1.76055239199E-08 -1.83831511486E-08 -1.91910781634E-08 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0.50000000 + 0.87500000 0.87500000 0.62500000 + 0.87500000 0.87500000 0.75000000 + 0.87500000 0.87500000 0.87500000 +end kpoints diff --git a/2021_06_EPW/ex3/pseudo/Pb.pbe-dn-kjpaw_psl.0.2.2.UPF b/2021_06_EPW/ex3/pseudo/Pb.pbe-dn-kjpaw_psl.0.2.2.UPF new file mode 100644 index 0000000..3a61711 --- /dev/null +++ b/2021_06_EPW/ex3/pseudo/Pb.pbe-dn-kjpaw_psl.0.2.2.UPF @@ -0,0 +1,24108 @@ + + + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Author: ADC + Generation date: 10Apr2014 + Pseudopotential type: PAW + Element: Pb + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 47. Ry + Suggested minimum cutoff for charge density: 189. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.2000 + Pseudopotential contains additional information for GIPAW reconstruction. + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 6S 1 0 2.00 2.000 2.200 -0.884914 + 6P 2 1 2.00 2.400 2.600 -0.257056 + 5D 3 2 10.00 1.600 2.100 -1.556487 + Generation configuration: + 6S 1 0 2.00 2.000 2.200 -0.884912 + 6S 1 0 0.00 2.000 2.200 5.000000 + 6P 2 1 2.00 2.400 2.600 -0.257055 + 6P 2 1 0.00 2.400 2.600 6.500000 + 5D 3 2 10.00 1.600 2.100 -1.556485 + 5D 3 2 0.00 1.600 2.100 0.100000 + + Pseudization used: troullier-martins + + &input + title='Pb', + zed=82.0, + rel=1, + config='[Xe] 4f14 5d10 6s2 6p2', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.true., + pseudotype=3, + file_pseudopw='Pb.pbe-dn-kjpaw_psl.0.2.2.UPF', + author='ADC', + lloc=-1, + rcloc=2.2, + which_augfun='PSQ', + rmatch_augfun=1.6, + nlcc=.true., + 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Pb.pbe-dn-kjpaw_psl.0.2.2.UPF +ATOMIC_POSITIONS crystal + Pb 0.0 0.0 0.0 +K_POINTS (automatic) +8 8 8 0 0 0 diff --git a/2021_06_EPW/ex4/02_bands.in b/2021_06_EPW/ex4/02_bands.in new file mode 100644 index 0000000..3b13668 --- /dev/null +++ b/2021_06_EPW/ex4/02_bands.in @@ -0,0 +1,27 @@ +&control + calculation = 'bands' + prefix = 'pb' + pseudo_dir = 'pseudo/' + outdir = './' +/ +&system + ibrav = 2, celldm(1) = 9.3555, nat= 1, ntyp= 1, + ecutwfc = 47.0, ecutrho = 189, + occupations='smearing', smearing='cold', degauss=0.02 + nosym=.true.,nbnd=13 +/ +&electrons + conv_thr = 1.0d-9 +/ +ATOMIC_SPECIES + Pb 207.2 Pb.pbe-dn-kjpaw_psl.0.2.2.UPF +ATOMIC_POSITIONS crystal + Pb 0.0 0.0 0.0 +K_POINTS crystal_b +6 +0.00 0.00 0.00 50 +0.50 0.50 0.00 50 +0.50 0.75 0.25 50 +0.00 0.50 0.00 50 +0.00 0.00 0.00 50 +0.00 0.50 -0.50 50 diff --git a/2021_06_EPW/ex4/03_bandsx.in b/2021_06_EPW/ex4/03_bandsx.in new file mode 100644 index 0000000..ab4693c --- /dev/null +++ b/2021_06_EPW/ex4/03_bandsx.in @@ -0,0 +1,5 @@ +&bands + prefix = 'pb' + outdir = './' + filband = 'bands.dat' +/ diff --git a/2021_06_EPW/ex4/04_nscf.in b/2021_06_EPW/ex4/04_nscf.in new file mode 100644 index 0000000..87812ee --- /dev/null +++ b/2021_06_EPW/ex4/04_nscf.in @@ -0,0 +1,533 @@ +&control + calculation='nscf' + pseudo_dir = './pseudo/', + outdir='./' + prefix='pb' + / + &system + ibrav = 2, celldm(1) = 9.3555, nat= 1, ntyp= 1, + ecutwfc = 47.0, ecutrho = 189, + occupations='smearing', smearing='cold', degauss=0.02 + nosym=.true.,nbnd=13 + / + &electrons + conv_thr = 1.0e-9 + / +ATOMIC_SPECIES + Pb 207.2 Pb.pbe-dn-kjpaw_psl.0.2.2.UPF +ATOMIC_POSITIONS crystal + Pb 0.0 0.0 0.0 +K_POINTS crystal +512 + 0.00000000 0.00000000 0.00000000 1.953125e-03 + 0.00000000 0.00000000 0.12500000 1.953125e-03 + 0.00000000 0.00000000 0.25000000 1.953125e-03 + 0.00000000 0.00000000 0.37500000 1.953125e-03 + 0.00000000 0.00000000 0.50000000 1.953125e-03 + 0.00000000 0.00000000 0.62500000 1.953125e-03 + 0.00000000 0.00000000 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0.50000000 + 0.87500000 0.87500000 0.62500000 + 0.87500000 0.87500000 0.75000000 + 0.87500000 0.87500000 0.87500000 +end kpoints diff --git a/2021_06_EPW/ex4/generate_weights.sh b/2021_06_EPW/ex4/generate_weights.sh new file mode 100755 index 0000000..cb7b78e --- /dev/null +++ b/2021_06_EPW/ex4/generate_weights.sh @@ -0,0 +1,22 @@ +#!/bin/bash +# This script is used to extract the projectability from +# the output of projwfc.x (proj.out). + +# Remove temporary files if exist +rm -f e.dat +rm -f p.dat +rm -f tmp.dat +rm -f p_vs_e.dat + +# Check proj.out exists +[[ -f "proj.out" ]] || { echo "proj.out not found!"; echo "Aborting!"; exit 1; } + +# Get energies and projectability in the correct order +cat proj.out |grep '=='|awk '{print $5}' > e.dat +cat proj.out |grep '|psi|^2'|awk '{print $3}' > p.dat +paste e.dat p.dat > tmp.dat + +sort -k1n tmp.dat > p_vs_e.dat + +# Clean workspace +rm e.dat p.dat tmp.dat diff --git a/2021_06_EPW/ex4/pseudo/Pb.pbe-dn-kjpaw_psl.0.2.2.UPF b/2021_06_EPW/ex4/pseudo/Pb.pbe-dn-kjpaw_psl.0.2.2.UPF new file mode 100644 index 0000000..3a61711 --- /dev/null +++ b/2021_06_EPW/ex4/pseudo/Pb.pbe-dn-kjpaw_psl.0.2.2.UPF @@ -0,0 +1,24108 @@ + + + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Author: ADC + Generation date: 10Apr2014 + Pseudopotential type: PAW + Element: Pb + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 47. Ry + Suggested minimum cutoff for charge density: 189. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.2000 + Pseudopotential contains additional information for GIPAW reconstruction. + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 6S 1 0 2.00 2.000 2.200 -0.884914 + 6P 2 1 2.00 2.400 2.600 -0.257056 + 5D 3 2 10.00 1.600 2.100 -1.556487 + Generation configuration: + 6S 1 0 2.00 2.000 2.200 -0.884912 + 6S 1 0 0.00 2.000 2.200 5.000000 + 6P 2 1 2.00 2.400 2.600 -0.257055 + 6P 2 1 0.00 2.400 2.600 6.500000 + 5D 3 2 10.00 1.600 2.100 -1.556485 + 5D 3 2 0.00 1.600 2.100 0.100000 + + Pseudization used: troullier-martins + + &input + title='Pb', + zed=82.0, + rel=1, + config='[Xe] 4f14 5d10 6s2 6p2', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.true., + pseudotype=3, + file_pseudopw='Pb.pbe-dn-kjpaw_psl.0.2.2.UPF', + author='ADC', + lloc=-1, + rcloc=2.2, + which_augfun='PSQ', + rmatch_augfun=1.6, + nlcc=.true., + 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outdir = './' + prefix = 'batio3' + seedname = 'ex5' + spin_component = 'none' + write_mmn = .true. + write_amn = .true. + write_unk = .true. +/ diff --git a/2021_06_EPW/ex5/ex5.win b/2021_06_EPW/ex5/ex5.win new file mode 100644 index 0000000..e405c84 --- /dev/null +++ b/2021_06_EPW/ex5/ex5.win @@ -0,0 +1,114 @@ +num_wann = 9 +num_iter = 50 + +!here we exclude all bands except the O2p bands +exclude_bands : 1,2,3,4,5,6,7,8,9,10,11 + + +guiding_centres = T + +begin atoms_frac +Ba 0.0 0.0 0.0 +Ti 0.5 0.5 0.5 +O 0.0 0.5 0.5 +O 0.5 0.5 0.0 +O 0.5 0.0 0.5 +end atoms_frac + +begin kpoint_path +L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 +G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 +end kpoint_path +bands_plot =T + + +!!To plot the WF +!wannier_plot = T +!wannier_plot_supercell = 2 +!wannier_plot_list = 2 +!restart = plot + + + +begin projections +O:p +end projections + + +begin unit_cell_cart +bohr +7.44266 0.0 0.0 +0.0 7.44266 0.0 +0.0 0.0 7.44266 +end unit_cell_cart + +mp_grid : 4 4 4 + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 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2.35678854366E-08 2.54176037648E-08 + 2.74117775453E-08 2.95616286904E-08 3.18792772331E-08 3.43778659431E-08 + 3.70714073893E-08 3.99751620489E-08 4.31054852473E-08 4.64800209723E-08 + 5.01178650227E-08 5.40394378065E-08 5.82669412651E-08 6.28241436005E-08 + 6.77367591970E-08 7.30325310863E-08 7.87412125042E-08 8.48950715352E-08 + 9.15287287063E-08 9.86795851519E-08 1.06387977138E-07 1.14697264253E-07 + 1.23654323071E-07 1.33309581636E-07 1.43717443499E-07 1.54936608951E-07 + 1.67030109725E-07 1.80066237603E-07 1.94118336461E-07 2.09265530918E-07 + 2.25593222819E-07 2.43193236262E-07 2.62164804954E-07 2.82614670143E-07 + 3.04658024901E-07 3.28419066969E-07 3.54031439658E-07 3.81639463617E-07 + 4.11398539213E-07 4.43476207179E-07 4.78053156068E-07 5.15323856327E-07 + 5.55498335615E-07 5.98802642116E-07 6.45480556876E-07 6.95794940900E-07 + 7.50028872852E-07 8.08487730051E-07 8.71500566798E-07 9.39421973933E-07 + 1.01263445937E-06 1.09154986569E-06 1.17661250425E-06 1.26830107268E-06 + 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7.84648562245E-05 8.45725984421E-05 + 9.11555579230E-05 9.82506812845E-05 1.05897785327E-04 1.14139778053E-04 + 1.23022897402E-04 1.32596971685E-04 1.42915693916E-04 1.54036924347E-04 + 1.66023010842E-04 1.78941136439E-04 1.92863694300E-04 2.07868687905E-04 + 2.24040167179E-04 2.41468693668E-04 2.60251843953E-04 2.80494751107E-04 + 3.02310685790E-04 3.25821686583E-04 3.51159231049E-04 3.78464967602E-04 + 4.07891494159E-04 4.39603200412E-04 4.73777176994E-04 5.10604187439E-04 + 5.50289719324E-04 5.93055112203E-04 6.39138772307E-04 6.88797479894E-04 + 7.42307792378E-04 7.99967557499E-04 8.62097537174E-04 9.29043154223E-04 + 1.00117637065E-03 1.07889770848E-03 1.16263841396E-03 1.25286279824E-03 + 1.35007072907E-03 1.45480033389E-03 1.56763088308E-03 1.68918588983E-03 + 1.82013645142E-03 1.96120480943E-03 2.11316820074E-03 2.27686296253E-03 + 2.45318894970E-03 2.64311427154E-03 2.84768035406E-03 3.06800738882E-03 + 3.30530014499E-03 3.56085421263E-03 3.83606267489E-03 4.13242324427E-03 + 4.45154591451E-03 4.79516111434E-03 5.16512844533E-03 5.56344599236E-03 + 5.99226028261E-03 6.45387689425E-03 6.95077177749E-03 7.48560330918E-03 + 8.06122514072E-03 8.68069984662E-03 9.34731345595E-03 1.00645908733E-02 + 1.08363122479E-02 1.16665303270E-02 1.25595888200E-02 1.35201418504E-02 + 1.45531744670E-02 1.56640243084E-02 1.68584044137E-02 1.81424271933E-02 + 1.95226296248E-02 2.10059996034E-02 2.26000035238E-02 2.43126150178E-02 + 2.61523448428E-02 2.81282718843E-02 3.02500751751E-02 3.25280668625E-02 + 3.49732260043E-02 3.75972330173E-02 4.04125046368E-02 4.34322290920E-02 + 4.66704012767E-02 5.01418575414E-02 5.38623097042E-02 5.78483778380E-02 + 6.21176212179E-02 6.66885668450E-02 7.15807347089E-02 7.68146589711E-02 + 8.24119040382E-02 8.83950743130E-02 9.47878163691E-02 1.01614811962E-01 + 1.08901760162E-01 1.16675346708E-01 1.24963198258E-01 1.33793819210E-01 + 1.43196508149E-01 1.53201250932E-01 1.63838586950E-01 1.75139444613E-01 + 1.87134942014E-01 1.99856148031E-01 2.13333798716E-01 2.27597963699E-01 + 2.42677656320E-01 2.58600381330E-01 2.75391613299E-01 2.93074198258E-01 + 3.11667671529E-01 3.31187483368E-01 3.51644124961E-01 3.73042146715E-01 + 3.95379060961E-01 4.18644122366E-01 4.42816979094E-01 4.67866190025E-01 + 4.93747604313E-01 5.20402602156E-01 5.47756198803E-01 5.75715017437E-01 + 6.04165141674E-01 6.32969864556E-01 6.61967358036E-01 6.90968296422E-01 + 7.19753477361E-01 7.48071496971E-01 7.75636550141E-01 8.02126443476E-01 + 8.27180927777E-01 8.50400477093E-01 8.71345664760E-01 8.89537310316E-01 + 9.04457596128E-01 9.15552376700E-01 9.22234925589E-01 9.23891383221E-01 + 9.19888179918E-01 9.09581709543E-01 8.92330515617E-01 8.67510218834E-01 + 8.34531356390E-01 7.92860214087E-01 7.42042605431E-01 6.81730382368E-01 + 6.11710249688E-01 5.31934198695E-01 4.42550589605E-01 3.43934616787E-01 + 2.36716628632E-01 1.21806615082E-01 4.13221399888E-04 -1.25943948566E-01 + -2.55429003723E-01 -3.85889865317E-01 -5.14859255780E-01 -6.39547497030E-01 + -7.56811589278E-01 -8.63076494298E-01 -9.54174133816E-01 -1.02505444869E+00 + -1.06931380536E+00 -1.08216743751E+00 -1.08112865466E+00 -1.06796924844E+00 + -1.03702285820E+00 -9.78136927137E-01 -8.76959844509E-01 -7.18052174279E-01 + -4.94532523563E-01 -2.28307357771E-01 -2.69042553598E-02 2.68872236481E-03 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + + + 9 Number of nonzero Dij + 1 1 3.55290234359E-01 + 1 2 7.17016340631E-03 + 2 2 3.17199795732E-01 + 3 3 -1.54331088062E+00 + 3 4 -2.50810752104E+00 + 4 4 -2.25084458437E+00 + 5 5 3.10129534803E+00 + 5 6 2.08841528845E+00 + 6 6 2.41116623034E+00 + + + 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + + 1 8.00000000000E-01 + 2 8.00000000000E-01 + 3 8.00000000000E-01 + 4 8.00000000000E-01 + 5 8.00000000000E-01 + + 1 1 0 i j (l(j)) + -4.84200662755E-01 Q_int + 0.00000000000E+00 8.03358452213E-19 3.29529710957E-18 7.60409523567E-18 + 1.38656648520E-17 2.22239688039E-17 3.28314609381E-17 4.58495495417E-17 + 6.14490852544E-17 7.98108747246E-17 1.01126221350E-16 1.25597494510E-16 + 1.53438728764E-16 1.84876254588E-16 2.20149362264E-16 2.59511000661E-16 + 3.03228512716E-16 3.51584409505E-16 4.04877184923E-16 4.63422173065E-16 + 5.27552450531E-16 5.97619785969E-16 6.73995639323E-16 7.57072213338E-16 + 8.47263560046E-16 9.45006745061E-16 1.05076307270E-15 1.16501937503E-15 + 1.28828936824E-15 1.42111507966E-15 1.56406834930E-15 1.71775240951E-15 + 1.88280354705E-15 2.05989285160E-15 2.24972805536E-15 2.45305546828E-15 + 2.67066201408E-15 2.90337737196E-15 3.15207622974E-15 3.41768065405E-15 + 3.70116258357E-15 4.00354645178E-15 4.32591194583E-15 4.66939690856E-15 + 5.03520039103E-15 5.42458586345E-15 5.83888459243E-15 6.27949919341E-15 + 6.74790736706E-15 7.24566582931E-15 7.77441444485E-15 8.33588057464E-15 + 8.93188364854E-15 9.56433997446E-15 1.02352677964E-14 1.09467926142E-14 + 1.17011527782E-14 1.25007053731E-14 1.33479324067E-14 1.42454473173E-14 + 1.51960018185E-14 1.62024930967E-14 1.72679713810E-14 1.83956479040E-14 + 1.95889032729E-14 2.08512962737E-14 2.21865731295E-14 2.35986772361E-14 + 2.50917594008E-14 2.66701886090E-14 2.83385633456E-14 3.01017235015E-14 + 3.19647628932E-14 3.39330424279E-14 3.60122039479E-14 3.82081847881E-14 + 4.05272330840E-14 4.29759238681E-14 4.55611759967E-14 4.82902699475E-14 + 5.11708665348E-14 5.42110265888E-14 5.74192316474E-14 6.08044057148E-14 + 6.43759381394E-14 6.81437076705E-14 7.21181077522E-14 7.63100731207E-14 + 8.07311077692E-14 8.53933143530E-14 9.03094251071E-14 9.54928343551E-14 + 1.00957632690E-13 1.06718642915E-13 1.12791457830E-13 1.19192479965E-13 + 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0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 + diff --git a/2021_06_EPW/ex5/pseudo/O.pbe-van_ak.UPF b/2021_06_EPW/ex5/pseudo/O.pbe-van_ak.UPF new file mode 100644 index 0000000..d20fa40 --- /dev/null +++ b/2021_06_EPW/ex5/pseudo/O.pbe-van_ak.UPF @@ -0,0 +1,3655 @@ + +Generated using Vanderbilt code, version 7 3 4 +Author: unknown Generation date: 4 3 5 +Automatically converted from original format + 0 The Pseudo was generated with a Non-Relativistic Calculation + 1.00000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +2S 2 0 2.00 10.00000000000 1.20000000000 -1.75764415929 +2P 2 1 4.00 10.00000000000 1.20000000000 -0.66424905639 + + + + + 0 Version Number + O Element + US Ultrasoft pseudopotential + F Nonlinear Core Correction + SLA PW PBE PBE PBE Exchange-Correlation functional + 6.00000000000 Z valence + -31.58756338707 Total energy + 0.0000000 0.0000000 Suggested cutoff for wfc and rho + 1 Max angular momentum component + 737 Number of points in 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8.53289788715E-03 9.22028276022E-03 9.95692801634E-03 1.07461102331E-02 + 1.15913074214E-02 1.24962098221E-02 1.34647311371E-02 1.45010203898E-02 + 1.56094738683E-02 1.67947477849E-02 1.80617711414E-02 1.94157589642E-02 + 2.08622259973E-02 2.24070005645E-02 2.40562387468E-02 2.58164388680E-02 + 2.76944559125E-02 2.96975163341E-02 3.18332325994E-02 3.41096177934E-02 + 3.65351000822E-02 3.91185366040E-02 4.18692273380E-02 4.47969278833E-02 + 4.79118617623E-02 5.12247316224E-02 5.47467291921E-02 5.84895437456E-02 + 6.24653688117E-02 6.66869067392E-02 7.11673708741E-02 7.59204847318E-02 + 8.09604780741E-02 8.63020789781E-02 9.19605017710E-02 9.79514299626E-02 + 1.04290993645E-01 1.10995740681E-01 1.18082600889E-01 1.25568842423E-01 + 1.33472019309E-01 1.41809909629E-01 1.50600442597E-01 1.59861614199E-01 + 1.69611389607E-01 1.79867591565E-01 1.90647773069E-01 2.01969073272E-01 + 2.13848054885E-01 2.26300521833E-01 2.39341315389E-01 2.52984087301E-01 + 2.67241048393E-01 2.82122690735E-01 2.97637482276E-01 3.13791531801E-01 + 3.30588223388E-01 3.48027818454E-01 3.66107024743E-01 3.84818530963E-01 + 4.04150506493E-01 4.24086066329E-01 4.44602700561E-01 4.65671670160E-01 + 4.87257369666E-01 5.09316659391E-01 5.31798170148E-01 5.54641584559E-01 + 5.77776900736E-01 6.01123684704E-01 6.24590320668E-01 6.48073268939E-01 + 6.71456344415E-01 6.94610030146E-01 7.17390843379E-01 7.39640774397E-01 + 7.61186821085E-01 7.81840646211E-01 8.01398386981E-01 8.19640651058E-01 + 8.36332736177E-01 8.51225115279E-01 8.64054231693E-01 8.74543653937E-01 + 8.82405641714E-01 8.87343178375E-01 8.89052526435E-01 8.87226364193E-01 + 8.81557560403E-01 8.71743641972E-01 8.57492004521E-01 8.38525908218E-01 + 8.14591289596E-01 7.85464404827E-01 7.50960298595E-01 7.10942066460E-01 + 6.65330844188E-01 6.14116416316E-01 5.57368285281E-01 4.95246982434E-01 + 4.28015331253E-01 3.56049291719E-01 2.79847921838E-01 2.00041889640E-01 + 1.17399856123E-01 3.28319309040E-02 -5.26107206210E-02 -1.37741159224E-01 + -2.21247994165E-01 -3.01713985611E-01 -3.77643221956E-01 -4.47498167741E-01 + -5.09747803716E-01 -5.62927901620E-01 -6.05714157966E-01 -6.37008413615E-01 + -6.56037459288E-01 -6.62462921287E-01 -6.56499375353E-01 -6.39036094963E-01 + -6.11755646802E-01 -5.77239861531E-01 -5.39050518095E-01 -5.01768416664E-01 + -4.70970486790E-01 -4.53120407549E-01 -4.55344303681E-01 -4.85060077285E-01 + -5.49427863389E-01 -6.54591492136E-01 -8.04688979360E-01 -1.00062722292E+00 + -1.23864694666E+00 -1.50875428222E+00 -1.79629139199E+00 -2.07546811159E+00 + -2.31050515377E+00 -2.45711525613E+00 -2.46611779000E+00 -2.29133790285E+00 + -1.90419447455E+00 -1.31876494327E+00 -6.29773891476E-01 -9.52257473667E-02 + 7.50851562104E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + + + 6 Number of nonzero Dij + 1 1 2.38454685471E+00 + 1 2 1.54408765025E-01 + 2 2 -3.46445135672E-01 + 3 3 5.70078789766E+01 + 3 4 -4.17638546484E+01 + 4 4 3.04515934012E+01 + + + 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + + 1 8.00000000000E-01 + 2 8.00000000000E-01 + 3 8.00000000000E-01 + + 1 1 0 i j (l(j)) + -2.86986984750E-01 Q_int + 0.00000000000E+00 -3.48484233028E-10 -1.41786616201E-09 -3.24511925638E-09 + -5.86869893631E-09 -9.32859720982E-09 -1.36663992543E-08 -1.89253420105E-08 + -2.51503748592E-08 -3.23882224539E-08 -4.06874497846E-08 -5.00985295507E-08 + -6.06739119235E-08 -7.24680967834E-08 -8.55377085153E-08 -9.99415734550E-08 + -1.15740800076E-07 -1.32998862017E-07 -1.51781684040E-07 -1.72157731037E-07 + -1.94198100171E-07 -2.17976616282E-07 -2.43569930659E-07 -2.71057623290E-07 + -3.00522308736E-07 -3.32049745720E-07 -3.65728950596E-07 -4.01652314806E-07 + -4.39915726479E-07 -4.80618696310E-07 -5.23864487872E-07 -5.69760252514E-07 + -6.18417168999E-07 -6.69950588056E-07 -7.24480182017E-07 -7.82130099702E-07 + -8.43029126757E-07 -9.07310851608E-07 -9.75113837259E-07 -1.04658179910E-06 + -1.12186378897E-06 -1.20111438566E-06 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9.97206868259E-01 1.01479950773E+00 + 1.03111100106E+00 1.04597027336E+00 1.05919703141E+00 1.07060203117E+00 + 1.07998747086E+00 1.08714753221E+00 1.09186908400E+00 1.09393256681E+00 + 1.09311308224E+00 1.08918170050E+00 1.08190701454E+00 1.07105695371E+00 + 1.05640088522E+00 1.03771201568E+00 1.01477011865E+00 9.87364597873E-01 + 9.55297907391E-01 9.18389331986E-01 8.76479141152E-01 8.29433110384E-01 + 7.77147409334E-01 7.19553835755E-01 6.56625376453E-01 5.88382050970E-01 + 5.14896994341E-01 4.36302705532E-01 3.52797379484E-01 2.64651217098E-01 + 1.72212580477E-01 7.59138442449E-02 -2.37232458620E-02 -1.26082912629E-01 + -2.30451636612E-01 -3.36015665102E-01 -4.41860059318E-01 -5.46969618353E-01 + -6.50232063911E-01 -7.50443887288E-01 -8.46319297477E-01 -9.36502714948E-01 + -1.01958527643E+00 -1.09412579868E+00 -1.15867663828E+00 -1.21181482798E+00 + -1.25217880723E+00 -1.27851094508E+00 -1.28970590893E+00 -1.28486472308E+00 + -1.26335409031E+00 -1.22487021141E+00 -1.16950589503E+00 -1.09781922152E+00 + -1.01090135774E+00 -9.10440331689E-01 -7.98776613776E-01 -6.78945231601E-01 + -5.54697809966E-01 -4.30496398142E-01 -3.11469160968E-01 -2.03316046814E-01 + -1.12149827356E-01 -4.42595540085E-02 -5.74036359127E-03 -2.31940866201E-03 + -5.04526296291E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 + + + 9 Number of nonzero Dij + 1 1 6.27382831039E-01 + 1 2 -1.73699749196E+00 + 2 2 6.61858921924E+00 + 3 3 9.30898335358E+00 + 3 4 -2.93476479575E+01 + 4 4 8.91054718788E+01 + 5 5 6.00921537624E+01 + 5 6 7.94772197347E+01 + 6 6 1.04900833906E+02 + + + 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + + 1 1.00000000000E+00 + 2 1.00000000000E+00 + 3 1.00000000000E+00 + 4 1.00000000000E+00 + 5 1.00000000000E+00 + + 1 1 0 i j (l(j)) + 6.73800647874E-02 Q_int + 0.00000000000E+00 -9.30594330001E-14 -3.78627810637E-13 -8.66578559752E-13 + -1.56718085618E-12 -2.49111421636E-12 -3.64948360836E-12 -5.05383510039E-12 + -6.71617206574E-12 -8.64897196355E-12 -1.08652037156E-11 -1.33783457001E-11 + -1.62024043837E-11 -1.93519336142E-11 -2.28420545977E-11 -2.66884765833E-11 + -3.09075182795E-11 -3.55161300303E-11 -4.05319167749E-11 -4.59731618193E-11 + -5.18588514491E-11 -5.82087004117E-11 -6.50431782982E-11 -7.23835368575E-11 + -8.02518382742E-11 -8.86709844442E-11 -9.76647472826E-11 -1.07257800101E-10 + -1.17475750090E-10 -1.28345171944E-10 -1.39893642677E-10 -1.52149777656E-10 + -1.65143267904E-10 -1.78904918725E-10 -1.93466689674E-10 -2.08861735939E-10 + -2.25124451180E-10 -2.42290511869E-10 -2.60396923191E-10 -2.79482066552E-10 + 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z29}(wJR`wgxbP3JJgQvq1K&4_34t*Mg93P8!}SYqAmetn1c3uhKtv8AOuzYA_L=KO+HL))#=8=7w<=Bf f=M}`o)yUb^)7i`%ft8z^otp)LlJc{n1j7FU?Cjh% literal 0 HcmV?d00001 diff --git a/README.md b/README.md index edb10a6..ee7a637 100644 --- a/README.md +++ b/README.md @@ -5,3 +5,4 @@ A repository hosting materials used during the Wannier90 tutorials. It currently contains material for the following events: - [School on Wannier90 v3.0: new features and applications, 25-27th March 2020 – Virtual Edition](2020_03_Oxford/README.md) +- [Wannier90 hands-on of 2021 Virtual School on Electron-Phonon Physics and the EPW code, 14th June 2021](2021_06_EPW/README.md) From 84b3710eda276e121c31d9b981bb327402b58440 Mon Sep 17 00:00:00 2001 From: Junfeng Qiao Date: Tue, 15 Jun 2021 12:30:06 +0200 Subject: [PATCH 2/2] Fix link for exercise2 --- 2021_06_EPW/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/2021_06_EPW/README.md b/2021_06_EPW/README.md index c7042d7..ebbd6b4 100644 --- a/2021_06_EPW/README.md +++ b/2021_06_EPW/README.md @@ -6,7 +6,7 @@ This folder contains the material used for the Wannier90 hands-on sessions of th You will find, a [PDF document](wannier-tutorial.pdf) for the session, and in each subfolder, the input files for the 5 exercises: - Exercise 1: [Silicon valence bands](ex1/) -- Exercise 2: [Silicon valence and conduction bands](ex2/) +- Exercise 2: Silicon valence and conduction bands (please follow the [PDF document](wannier-tutorial.pdf) to generate the input files on your own) - Exercise 3: [Lead Fermi surface and band structure](ex3/) - Exercise 4: [Lead SCDM parameters from projectability](ex4/) - Exercise 5: [BaTiO3 ferroelectricity](ex5/)