def main():
Bash.mkdir('cova')
cova_list = Array.frange_stp(1.0, 1.05, 0.05)
series = series_vasp.Produce('POSCAR', 'cova')
series.set_cova(cova_list)
series.make_files()
series.append_list_run('run_cova.sh')
def main():
Bash.mkdir('kp')
kp_list = Array.frange_stp(0.08, 0.24, 0.02)
#kp_list = Array.frange_stp(0.04, 0.07, 0.02)
series = series_vasp.Produce('POSCAR', 'kp')
series.set_kp_relax(kp_list)
series.make_files()
series.make_list_run('run.sh')
def get_enthalpy(self, elements, num_atoms):
"""Convert energy (eV/atom) to enthalpy (kJ/mol)"""
ref_energy = 0
total_num = sum(num_atoms)
for element, num in zip(elements, num_atoms):
ref_energy += solid.REFERENCE[element] * num
ref_energy = ref_energy / total_num
enthalpy = ((self.data['energy'] - ref_energy) * 96.485344520851)
dtype = ('enthalpy', 'f8')
self.data = Array.add_data(self.data, enthalpy, dtype)
self.output_list.append('enthalpy')
def get_mae(self, osz1, osz2, label):
"""
MAEの計算値をself.data_arrayに追加
"""
initial = self.filetype
self.alt_filetype(output=osz1)
soc1 = self.get_data()
self.alt_filetype(output=osz2)
soc2 = self.get_data()
mae = (soc2['energy'] - soc1['energy']) * (10 ** 6)
bools = [soc2['bool'][x] and soc1['bool'][x]
for x in range(0, len(soc1['bool']))]
dtype = (label, 'f8')
self.data = Array.add_data(self.data, mae, dtype)
self.trim_bool(self.data, bools, 'mae')
self.filetype = initial
line = "MAE = '{0}' - '{1}'".format(osz2, osz1)
print(line)
self.output_list.append('mae')
def main():
Bash.mkdir("cova")
# cova_list = Array.frange_stp(0.95/(2**0.5), 1.45/(2**0.5), 0.05/(2**0.5))
# from bcc to fcc
# cova_list = Array.frange_stp(0.90, 1.60, 0.05)
# from bcc to fcc for D03
rate = 2 ** 0.5
rate = 1.0 / (2 ** 0.5)
rate = rate * 2
rate = 1
print(rate)
cova_list = Array.frange_stp(0.90 * rate, 1.60 * rate, 0.05 * rate)
# cova_list = [1.275, 1.325, 1.375]
# cova_list.append(1.00)
# cova_list.append(1.05)
series = series_vasp.Produce("POSCAR", "cova")
series.set_cova(cova_list)
series.make_files()
series.append_list_run("run_cova.sh")
def frange():
volume_list = Array.frange_stp(90, 140, 5)
series = series_vasp.Produce('POSCAR', 'vol')
series.set_volume(volume_list)
series.make_files()
series.append_list_run('run_volume.sh')