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Add Boltzwann tutorial (wannier-developers#6)
* Add BoltzWann tutorial * Fix pseudo path * Add latex source * Rename folder
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,18 @@ | ||
| out/ | ||
| scf.out | ||
| nscf.out | ||
| Si.nnkp | ||
| Si.wout | ||
| pw2wan.out | ||
| Si.amn | ||
| Si.chk | ||
| Si.eig | ||
| Si.mmn | ||
| Si.wpout | ||
| Si_boltzdos.dat | ||
| Si_elcond.dat | ||
| Si_kappa.dat | ||
| Si_seebeck.dat | ||
| Si_sigmas.dat | ||
| Si_tdf.dat | ||
| Si_seebeck_xx_500K.dat |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,93 @@ | ||
| Silicon | ||
| &control | ||
| calculation = 'nscf' | ||
| prefix = 'si' | ||
| pseudo_dir = '/media/ictpuser/AiiDA/codes/wannier90/pseudo/' | ||
| outdir = 'out/' | ||
| iprint = 2 | ||
| verbosity = 'high' | ||
| / | ||
| &system | ||
| ibrav = 2 | ||
| celldm(1) = 10.2 | ||
| nat = 2 | ||
| ntyp = 1 | ||
| ecutwfc = 25.0 | ||
| nbnd = 12 | ||
| / | ||
| &electrons | ||
| conv_thr = 1.0d-12 | ||
| diagonalization = 'cg' | ||
| diago_full_acc = .true. | ||
| / | ||
| 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 {crystal} | ||
| 64 | ||
| 0.00000000 0.00000000 0.00000000 1.562500e-02 | ||
| 0.00000000 0.00000000 0.25000000 1.562500e-02 | ||
| 0.00000000 0.00000000 0.50000000 1.562500e-02 | ||
| 0.00000000 0.00000000 0.75000000 1.562500e-02 | ||
| 0.00000000 0.25000000 0.00000000 1.562500e-02 | ||
| 0.00000000 0.25000000 0.25000000 1.562500e-02 | ||
| 0.00000000 0.25000000 0.50000000 1.562500e-02 | ||
| 0.00000000 0.25000000 0.75000000 1.562500e-02 | ||
| 0.00000000 0.50000000 0.00000000 1.562500e-02 | ||
| 0.00000000 0.50000000 0.25000000 1.562500e-02 | ||
| 0.00000000 0.50000000 0.50000000 1.562500e-02 | ||
| 0.00000000 0.50000000 0.75000000 1.562500e-02 | ||
| 0.00000000 0.75000000 0.00000000 1.562500e-02 | ||
| 0.00000000 0.75000000 0.25000000 1.562500e-02 | ||
| 0.00000000 0.75000000 0.50000000 1.562500e-02 | ||
| 0.00000000 0.75000000 0.75000000 1.562500e-02 | ||
| 0.25000000 0.00000000 0.00000000 1.562500e-02 | ||
| 0.25000000 0.00000000 0.25000000 1.562500e-02 | ||
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| 0.25000000 0.25000000 0.00000000 1.562500e-02 | ||
| 0.25000000 0.25000000 0.25000000 1.562500e-02 | ||
| 0.25000000 0.25000000 0.50000000 1.562500e-02 | ||
| 0.25000000 0.25000000 0.75000000 1.562500e-02 | ||
| 0.25000000 0.50000000 0.00000000 1.562500e-02 | ||
| 0.25000000 0.50000000 0.25000000 1.562500e-02 | ||
| 0.25000000 0.50000000 0.50000000 1.562500e-02 | ||
| 0.25000000 0.50000000 0.75000000 1.562500e-02 | ||
| 0.25000000 0.75000000 0.00000000 1.562500e-02 | ||
| 0.25000000 0.75000000 0.25000000 1.562500e-02 | ||
| 0.25000000 0.75000000 0.50000000 1.562500e-02 | ||
| 0.25000000 0.75000000 0.75000000 1.562500e-02 | ||
| 0.50000000 0.00000000 0.00000000 1.562500e-02 | ||
| 0.50000000 0.00000000 0.25000000 1.562500e-02 | ||
| 0.50000000 0.00000000 0.50000000 1.562500e-02 | ||
| 0.50000000 0.00000000 0.75000000 1.562500e-02 | ||
| 0.50000000 0.25000000 0.00000000 1.562500e-02 | ||
| 0.50000000 0.25000000 0.25000000 1.562500e-02 | ||
| 0.50000000 0.25000000 0.50000000 1.562500e-02 | ||
| 0.50000000 0.25000000 0.75000000 1.562500e-02 | ||
| 0.50000000 0.50000000 0.00000000 1.562500e-02 | ||
| 0.50000000 0.50000000 0.25000000 1.562500e-02 | ||
| 0.50000000 0.50000000 0.50000000 1.562500e-02 | ||
| 0.50000000 0.50000000 0.75000000 1.562500e-02 | ||
| 0.50000000 0.75000000 0.00000000 1.562500e-02 | ||
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| 0.50000000 0.75000000 0.50000000 1.562500e-02 | ||
| 0.50000000 0.75000000 0.75000000 1.562500e-02 | ||
| 0.75000000 0.00000000 0.00000000 1.562500e-02 | ||
| 0.75000000 0.00000000 0.25000000 1.562500e-02 | ||
| 0.75000000 0.00000000 0.50000000 1.562500e-02 | ||
| 0.75000000 0.00000000 0.75000000 1.562500e-02 | ||
| 0.75000000 0.25000000 0.00000000 1.562500e-02 | ||
| 0.75000000 0.25000000 0.25000000 1.562500e-02 | ||
| 0.75000000 0.25000000 0.50000000 1.562500e-02 | ||
| 0.75000000 0.25000000 0.75000000 1.562500e-02 | ||
| 0.75000000 0.50000000 0.00000000 1.562500e-02 | ||
| 0.75000000 0.50000000 0.25000000 1.562500e-02 | ||
| 0.75000000 0.50000000 0.50000000 1.562500e-02 | ||
| 0.75000000 0.50000000 0.75000000 1.562500e-02 | ||
| 0.75000000 0.75000000 0.00000000 1.562500e-02 | ||
| 0.75000000 0.75000000 0.25000000 1.562500e-02 | ||
| 0.75000000 0.75000000 0.50000000 1.562500e-02 | ||
| 0.75000000 0.75000000 0.75000000 1.562500e-02 |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,9 @@ | ||
| &inputpp | ||
| outdir = 'out/' | ||
| prefix = 'si' | ||
| seedname = 'Si' | ||
| spin_component = 'none' | ||
| write_mmn = .true. | ||
| write_amn = .true. | ||
| write_unk = .false. | ||
| / |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,28 @@ | ||
| Silicon | ||
| &control | ||
| calculation = 'scf' | ||
| restart_mode = 'from_scratch' | ||
| prefix = 'si' | ||
| tprnfor = .true. | ||
| pseudo_dir = '/media/ictpuser/AiiDA/codes/wannier90/pseudo/' | ||
| outdir = 'out/' | ||
| iprint = 2 | ||
| / | ||
| &system | ||
| ibrav = 2 | ||
| celldm(1) = 10.2 | ||
| nat = 2 | ||
| ntyp = 1 | ||
| ecutwfc = 25.0 | ||
| / | ||
| &electrons | ||
| conv_thr = 1.0d-12 | ||
| diagonalization = 'cg' | ||
| / | ||
| 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 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,125 @@ | ||
| !!! -- Begin of BoltzWann input -- !!! | ||
| boltzwann = true | ||
| boltz_calc_also_dos = true | ||
| boltz_dos_energy_step = 0.01 | ||
| smr_type = gauss | ||
| boltz_dos_adpt_smr = false | ||
| boltz_dos_smr_fixed_en_width = 0.03 | ||
| kmesh = 40 | ||
| boltz_mu_min = 5. | ||
| boltz_mu_max = 8. | ||
| boltz_mu_step = 0.01 | ||
| boltz_temp_min = 300. | ||
| boltz_temp_max = 300. | ||
| boltz_temp_step = 50 | ||
| boltz_relax_time = 10. | ||
| !! Next variable is commented because 2 is its default value | ||
| !num_elec_per_state = 2 | ||
| !!! --- End of BoltzWann input --- !!! | ||
|
|
||
| #restart = plot | ||
| #bands_plot = true | ||
| #bands_plot_format = xmgr | ||
|
|
||
| num_bands = 12 | ||
| num_wann = 8 | ||
| dis_win_max = 17.d0 | ||
| dis_froz_max = 6.4d0 | ||
| dis_num_iter = 120 | ||
| dis_mix_ratio = 1.d0 | ||
|
|
||
| num_iter = 500 | ||
| num_print_cycles = 50 | ||
|
|
||
| begin unit_cell_cart | ||
| bohr | ||
| -5.1000 0.0000 5.1000 | ||
| 0.0000 5.1000 5.1000 | ||
| -5.1000 5.1000 0.0000 | ||
| end unit_cell_cart | ||
|
|
||
| begin atoms_frac | ||
| Si 0.00 0.00 0.00 | ||
| Si -0.25 0.75 -0.25 | ||
| End atoms_frac | ||
|
|
||
| begin projections | ||
| Si : sp3 | ||
| end projections | ||
|
|
||
| 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 | ||
|
|
||
|
|
||
| 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 | ||
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| 0.25000000 0.00000000 0.50000000 | ||
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| 0.25000000 0.25000000 0.00000000 | ||
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| 0.25000000 0.25000000 0.50000000 | ||
| 0.25000000 0.25000000 0.75000000 | ||
| 0.25000000 0.50000000 0.00000000 | ||
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| 0.25000000 0.50000000 0.50000000 | ||
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| 0.25000000 0.75000000 0.25000000 | ||
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| 0.50000000 0.25000000 0.00000000 | ||
| 0.50000000 0.25000000 0.25000000 | ||
| 0.50000000 0.25000000 0.50000000 | ||
| 0.50000000 0.25000000 0.75000000 | ||
| 0.50000000 0.50000000 0.00000000 | ||
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| 0.50000000 0.50000000 0.50000000 | ||
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| 0.50000000 0.75000000 0.50000000 | ||
| 0.50000000 0.75000000 0.75000000 | ||
| 0.75000000 0.00000000 0.00000000 | ||
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| 0.75000000 0.00000000 0.50000000 | ||
| 0.75000000 0.00000000 0.75000000 | ||
| 0.75000000 0.25000000 0.00000000 | ||
| 0.75000000 0.25000000 0.25000000 | ||
| 0.75000000 0.25000000 0.50000000 | ||
| 0.75000000 0.25000000 0.75000000 | ||
| 0.75000000 0.50000000 0.00000000 | ||
| 0.75000000 0.50000000 0.25000000 | ||
| 0.75000000 0.50000000 0.50000000 | ||
| 0.75000000 0.50000000 0.75000000 | ||
| 0.75000000 0.75000000 0.00000000 | ||
| 0.75000000 0.75000000 0.25000000 | ||
| 0.75000000 0.75000000 0.50000000 | ||
| 0.75000000 0.75000000 0.75000000 | ||
| end kpoints |
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| @@ -0,0 +1,9 @@ | ||
| .vscode | ||
| main.aux | ||
| main.bcf | ||
| main.log | ||
| main.out | ||
| main.pdf | ||
| main.run.xml | ||
| main.blg | ||
| main.bbl |
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|---|---|---|
| @@ -0,0 +1,32 @@ | ||
| @article{Pizzi2014, | ||
| author = {Pizzi, Giovanni and Volja, Dmitri and Kozinsky, Boris and Fornari, Marco and Marzari, Nicola}, | ||
| date = {2014-01}, | ||
| doi = {10.1016/j.cpc.2013.09.015}, | ||
| issn = {0010-4655}, | ||
| journaltitle = {Comput. Phys. Commun.}, | ||
| keywords = {Maximally-localized Wannier functions, Wannier90, Band interpolation, Band velocities, Thermoelectric properties}, | ||
| number = {1}, | ||
| pages = {422--429}, | ||
| shorttitle = {{BoltzWann}}, | ||
| title = {{BoltzWann}: {A} code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized {Wannier} functions basis}, | ||
| url = {http://www.sciencedirect.com/science/article/pii/S0010465513003160}, | ||
| urldate = {2021-02-03}, | ||
| volume = {185} | ||
| } | ||
|
|
||
| @article{Pizzi2014a, | ||
| author = {Pizzi, Giovanni and Volja, Dmitri and Kozinsky, Boris and Fornari, Marco and Marzari, Nicola}, | ||
| date = {2014-08}, | ||
| doi = {10.1016/j.cpc.2014.05.004}, | ||
| issn = {0010-4655}, | ||
| journaltitle = {Comput. Phys. Commun.}, | ||
| keywords = {Maximally-localized Wannier functions, Wannier90, Band interpolation, Band velocities, Thermoelectric properties}, | ||
| number = {8}, | ||
| pages = {2311--2312}, | ||
| shorttitle = {An updated version of {BoltzWann}}, | ||
| title = {An updated version of {BoltzWann}: {A} code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized {Wannier} functions basis}, | ||
| url = {http://www.sciencedirect.com/science/article/pii/S0010465514001581}, | ||
| urldate = {2021-02-03}, | ||
| volume = {185} | ||
| } | ||
|
|
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