make_amp2_log_default(dir_band,src_path,'Band calculation with '+pot_type+' potential.',node,code_data)
# check relax calculation
no_rlx = 0
if not os.path.isdir(dir+'/relax_'+pot_type):
make_amp2_log(dir_band,'Directory of relaxation does not exist.')
no_rlx = 1
else:
if not os.path.isfile(dir+'/relax_'+pot_type+'/CONTCAR'):
make_amp2_log(dir_band,'CONTCAR file in relaxation does not exist.')
no_rlx = 1
elif count_line(dir+'/relax_'+pot_type+'/CONTCAR') < 9:
make_amp2_log(dir_band,'CONTCAR file in relaxation is invalid.')
no_rlx = 1
if no_rlx == 1 and set_on_off(inp_band['relax_check']) == 1:
print(0)
sys.exit()
# potential type is HSE
if pot_type == 'HSE':
if no_rlx == 1:
copy_input(dir+'/INPUT0',dir_band,POT)
else:
copy_input_cont(dir+'/relax_'+pot_type,dir_band)
shutil.copy(dir+'/INPUT0/sym',dir_band+'/.')
# make INCAR for CHGCAR
incar_from_yaml(dir_band,inp_band['incar'])
if no_rlx == 1:
mag_on = 2
else:
node, code_data)
no_rlx = 0
# check relax calculation
if not os.path.isdir(dir + '/relax_' + POT):
make_amp2_log(dir_diel, 'Relax directory does not exist.')
no_rlx = 1
else:
if not os.path.isfile(dir + '/relax_' + POT + '/CONTCAR'):
make_amp2_log(dir_diel, 'CONTCAR file in relaxation does not exist.')
no_rlx = 1
elif count_line(dir + '/relax_' + POT + '/CONTCAR') < 9:
make_amp2_log(dir_diel, 'CONTCAR file in relaxation is invalid.')
no_rlx = 1
if no_rlx == 1 and set_on_off(inp_diel['relax_check']) == 1:
print(0)
sys.exit()
# check band gap calculation
if set_on_off(inp_diel['metal_check']) == 1:
if os.path.isfile(dir + '/band_' + POT + '/Band_gap.log'):
with open(dir + '/band_' + POT + '/Band_gap.log', 'r') as inp:
gap_log = inp.readline()
elif os.path.isfile(dir + '/band_GGA/Band_gap.log'):
with open(dir + '/band_GGA/Band_gap.log', 'r') as inp:
gap_log = inp.readline()
else:
make_amp2_log(dir_diel, 'Band gap calculation should be performed.')
print(0)
sys.exit()
if not os.path.isdir(dir + '/magnetic_ordering'):
os.mkdir(dir + '/magnetic_ordering', 0755)
make_amp2_log_default(dir + '/magnetic_ordering', src_path,
'Magnetic ordering', node, code_data)
make_amp2_log(dir + '/magnetic_ordering', 'New calculation.')
else:
make_amp2_log_default(dir + '/magnetic_ordering', src_path,
'Magnetic ordering', node, code_data)
make_amp2_log(dir + '/magnetic_ordering', 'Calculation continue.')
os.chdir(dir + '/magnetic_ordering')
target = dir + '/magnetic_ordering'
### Check magnetic elements
# define path for OUTCAR and POSCAR (atom type should be including (! xx1))
if set_on_off(inp_af['from_relax']) == 1:
if os.path.isfile(dir + '/INPUT0/POSCAR_rlx_' + pot_type):
make_amp2_log(
target, 'Magnetic elements are determined by OUTCAR in relax_' +
pot_type + '.')
ref_dir = dir + '/relax_' + pot_type
inp_pos = dir + '/INPUT0/POSCAR_rlx_' + pot_type
else:
make_amp2_log(target, 'Cannot find relaxed POSCAR.')
print 0
sys.exit()
else:
ref_dir = ''
inp_pos = dir + '/INPUT0/POSCAR'
if os.path.isdir(dir + '/cutoff') and os.path.isfile(dir +
'/cutoff/cutoff.log'):
make_amp2_log(target,
'It is metallic system. We rerun the calculation without U.')
# Modify U_note
with open(target + '/INPUT0/U_note', 'w') as out:
out.write(' ')
# Modify INCAR
make_incar(target + '/INPUT0/POSCAR', target, src_path,
inp_yaml['cif2vasp']['max_nelm'])
if os.path.isfile(target + '/INPUT0/CHGCAR_conv'
): #Calculation with U would not have convergence problem
os.remove(target + '/INPUT0/CHGCAR_conv')
calc_out = 0
if set_on_off(cal_dic['kp_test']) == 1:
try:
notice = subprocess.check_output(
[pypath, src_path + '/kpoint.py', target, inp_file, node, nproc],
universal_newlines=True)
except:
notice = '0'
if not notice.splitlines()[-1][0] == '1':
shutil.move(target, ERROR_path + '/' + target.split('/')[-1])
sys.exit()
# check existance of follow calculation and K-pts file
if 1 in list(
cal_dic.values()) and not os.path.isfile(target + '/INPUT0/KPOINTS'):
make_amp2_log(target,
'Warning!!! KPOINTS file should be located in INPUT0.')
ncl = pygrep('NONCOL', dir_hse + '/OUTCAR', 0, 0).split()[2]
[KPT, Band, nelect] = EIGEN_to_array(dir_hse + '/EIGENVAL', spin)
fermi = get_fermi_level(Band, nelect, ncl)
# Band gap calculation
gap = gap_estimation(dir_hse, fermi, spin, ncl, KPT, Band, nelect)
if gap == 'metal':
make_amp2_log(dir_hse,
'HSE band gap calculation is done but it is metallic.')
gap = '0.0'
else:
make_amp2_log(dir_hse,
'HSE band gap calculation is done.\nBand gap is ' + gap)
# Small gap correction
if set_on_off(
inp_hse['band_structure_correction']) == 1 and float(gap) > 0.01:
dir_band = dir + '/band_' + pot_point
# Insulator in GGA. Band reodering is not required.
if not 'etal' in gap_log:
ncl = pygrep('NONCOL', dir_band + '/OUTCAR', 0, 0).split()[2]
spin = pygrep('ISPIN', dir_band + '/OUTCAR', 0, 0).split()[2]
[KPT, Band, nelect] = EIGEN_to_array(dir_band + '/EIGENVAL', spin)
fermi = get_fermi_level(Band, nelect, ncl)
[vb_idx, cb_idx, eVBM, eCBM] = find_cb_gap(Band, fermi, dir_band)
E_shift = float(gap) + eVBM - eCBM
for i in range(len(Band[0][0])):
for n in cb_idx[i]:
for k in range(len(KPT)):
Band[n][k][i] = Band[n][k][i] + E_shift
plot_band_corrected_structure(
spin, Band, eVBM, dir_band + '/xtic.dat',
