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jobconfig
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jobconfig
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# Gallium Arsenide, valence bands
[example01/]
program = WANNIER90
inputs_args = ('gaas.win', '1')
# Lead, 4 lowest states; Fermi surface
[example02/]
program = WANNIER90
inputs_args = ('lead.win', '1')
# Silicon, 4 valence bands + 4 conduction bands; interpolated bandstructure
[example03/]
program = WANNIER90
inputs_args = ('silicon.win', '1')
# Copper, states around the Fermi level; Fermi surface
[example04/]
program = WANNIER90
inputs_args = ('copper.win', '1')
# Diamond, valence states - test of the PW part
[pw_example05_1]
program = PW
inputs_args = ('diamond.scf', '2'), ('diamond.nscf', '2')
# Diamond, valence states - test of the PW2Wannier part
[pw_example05_2]
program = PW2WANNIER
inputs_args = ('diamond.scf', '2'), ('diamond.nscf', '2'), ('diamond.win', '4'), ('diamond.pw2wan', '3')
# Diamond, valence states - test of the W90 part
[pw_example05_3]
program = WANNIER90
inputs_args = ('diamond.scf', '2'), ('diamond.nscf', '2'), ('diamond.win', '4'), ('diamond.pw2wan', '3'), ('diamond.win', '1')
# The next two tests are not splitted. This means that only Wannier is tested.
# If you want to test PWSCF for the two below you should split as above.
# Copper, states around the Fermi level; Fermi surface
[pw_example06/]
program = WANNIER90
inputs_args = ('copper.scf', '2'), ('copper.nscf', '2'), ('copper.win', '4'), ('copper.pw2wan', '3'), ('copper.win', '1')
# Silane, valence states
[pw_example07/]
program = WANNIER90
inputs_args = ('silane.scf', '2'), ('silane.nscf', '2'), ('silane.win', '4'), ('silane.pw2wan', '3'), ('silane.win', '1')
# Benzene, valence and conduction
[wan_benzene_gamma_valcond/]
program = WANNIER90
inputs_args = ('benzene.win', '1')
# Benzene, valence bands
[wan_benzene_gamma_val/]
program = WANNIER90
inputs_args = ('benzene.win', '1')
# Test of disentanglement in spheres in k-space
[wan_lavo3_dissphere/]
program = WANNIER90
inputs_args = ('LaVO3.win', '1')
# Basic wannier
[test_basic1/]
program = WANNIER90
inputs_args = ('wannier.win', '1')
# Basic wannier disentanglement
[test_basic2/]
program = WANNIER90
inputs_args = ('wannier.win', '1')
# Test for the nnkpt file
[test_nnkpt1/]
program = WANNIER90
inputs_args = ('wannier.win', '5')
# Test for the nnkpt file
[test_nnkpt2/]
program = WANNIER90
inputs_args = ('wannier.win', '5')
# Test for the nnkpt file
[test_nnkpt3/]
program = WANNIER90
inputs_args = ('wannier.win', '5')
# Testing crash with respect to nnkpt option
[test_nnkpt4/]
program = WANNIER90
inputs_args = ('wannier.win', '6')
# Testing crash when nnkpt is set in non postproc_setup mode
[test_nnkpt5/]
program = WANNIER90
inputs_args = ('wannier.win', '6')
# Testing geninterp, with use_ws_distance = .false.
[test_si_geninterp/]
program = POSTW90GENINTERP
inputs_args = ('silicon.win', '7')
# Testing geninterp, with use_ws_distance = .true.
[test_si_geninterp_wsdistance/]
program = POSTW90GENINTERP
inputs_args = ('silicon.win', '7')
# Testing symmetry-adapted WFs, from example21, case of As with s and p
[example21_As_sp]
program = WANNIER90
inputs_args = ('GaAs.win', '1')
# Testing preconditioner
[test_precond]
program = WANNIER90
inputs_args = ('gaas1.win', '1'),('gaas2.win', '1')
[categories]
wannier_all = example*?? test_* wan_*
interface_all = pw_example*??
test_all = example*?? pw_example*?? test_* wan_*
_default_ = example*?? test* wan_*