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 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')