import os
import gpaw.wannier90 as w90
from gpaw import GPAW
seed = 'GaAs'
calc = GPAW(seed + '.gpw', txt=None)
w90.write_input(calc,
orbitals_ai=[[], [0, 1, 2, 3]],
bands=range(4),
seed=seed,
num_iter=1000,
plot=True)
w90.write_wavefunctions(calc, seed=seed)
os.system('wannier90.x -pp ' + seed)
w90.write_projections(calc, orbitals_ai=[[], [0, 1, 2, 3]], seed=seed)
w90.write_eigenvalues(calc, seed=seed)
w90.write_overlaps(calc, seed=seed)
os.system('wannier90.x ' + seed)
import os
import gpaw.wannier90 as w90
from gpaw import GPAW
seed = 'Cu'
calc = GPAW(seed + '.gpw', txt=None)
w90.write_input(calc,
orbitals_ai=[[0, 1, 4, 5, 6, 7, 8]],
bands=range(20),
num_iter=1000,
dis_num_iter=500)
os.system('wannier90.x -pp ' + seed)
w90.write_projections(calc, orbitals_ai=[[0, 1, 4, 5, 6, 7, 8]])
w90.write_eigenvalues(calc)
w90.write_overlaps(calc)
os.system('wannier90.x ' + seed)
seed = 'licoo2_gs'
print("restarting and saving...")
calc = GPAW(seed + '.gpw', txt=None)
print("Done\n")
print("writing wannier input ... \n\n")
w90.write_input(calc,
orbitals_ai=[[0, 1, 2, 3], [4, 5, 6, 7, 8], [], []],
bands=[8, 9, 10, 11, 12, 13, 14, 15, 16],
seed=seed,
num_iter=1000,
plot=True)
print("Done\n")
print("writing wannier wav ... \n\n")
w90.write_wavefunctions(calc, seed=seed)
print("Done\n")
sucess = 0
if sucess:
print("running wannier 90...\n")
os.system('wannier90.x -pp ' + seed)
print("done\n")
w90.write_projections(calc,
orbitals_ai=[[0, 1, 2, 3], [4, 5, 6, 7, 8], [], []],
seed=seed)
w90.write_eigenvalues(calc, seed=seed)
w90.write_overlaps(calc, seed=seed)
os.system('wannier90.x ' + seed)
import os
import gpaw.wannier90 as w90
from gpaw import GPAW
from gpaw.spinorbit import get_spinorbit_eigenvalues
seed = 'Fe'
calc = GPAW('Fe.gpw', txt=None)
e_mk, v_knm = get_spinorbit_eigenvalues(calc, return_wfs=True)
w90.write_input(calc,
bands=range(30),
spinors=True,
num_iter=200,
dis_num_iter=500,
dis_mix_ratio=1.0,
dis_froz_max=15.0,
seed=seed)
os.system('wannier90.x -pp ' + seed)
w90.write_projections(calc,
v_knm=v_knm,
seed=seed)
w90.write_eigenvalues(calc, e_km=e_mk.T, seed=seed)
w90.write_overlaps(calc, v_knm=v_knm, seed=seed)
os.system('wannier90.x ' + seed)