def test_kpts(self,kw={}):
start,end,step = kw.get('start'),kw.get('end'),kw.get('step')
is_login_node,kw = run_vasp.clean_parse(kw,'is_login_node',False)
kw.pop('start');kw.pop('end');kw.pop('step')
kpts = Kpoints()
kpts_list = set()
kppa_list = []
for kppa in range(start,end,step):
kpts.automatic_density(structure=read_vasp(self.poscar),kppa=kppa)
if tuple(kpts.kpts[0]) not in kpts_list:
kpts_list.add(tuple(kpts.kpts[0]))
kppa_list.append(kppa)
idx = 0
for kppa in kppa_list:
_kw = kw.copy()
if 'style' not in _kw:
_kw.update({'kppa':kppa,'style':'auto','job_name':'test_kpts'+str(idx),'NSW':0})
prep_vasp.prep_single_vasp(poscar=self.poscar,kw=_kw)
idx += 1
for i in range(idx):
run_vasp.run_single_vasp(job_name='test_kpts'+str(i),is_login_node=is_login_node)
kpts_res = []
for ii in range(len(kppa_list)):
EV = ExtractValue(data_folder='test_kpts'+str(ii))
kpts_res.append([kppa_list[ii],EV.get_energy(),EV.get_cpu_time()])
with open('test_kpts.txt','w') as f:
f.writelines('KPTS\tEnergy\tcpu_time\n')
for line in kpts_res:
f.writelines(str(line[0])+'\t'+str(line[1])+'\t'+str(line[2])+'\n')
def write_kpoints(poscar='POSCAR', kw={}):
if not path.isfile(poscar):
raise FileNotFoundError('Not found POSCAR')
stru = read_vasp(poscar)
style, kw = clean_parse(kw, 'style', 'auto')
if not path.isfile('KPOINTS'):
_kpts = Kpoints()
if 'auto' in style.lower():
if 'kpts' not in kw:
kppa, kw = clean_parse(kw, 'kppa', 3000)
kppa = float(kppa)
_kpts.automatic_density(structure=stru, kppa=kppa)
_kpts.write_file('KPOINTS')
else:
kpts, kw = clean_parse(kw, 'kpts', (1, 1, 1))
shift, kw = clean_parse(kw, 'shift', (0, 0, 0))
_kpts.gamma_automatic(kpts=kpts, shift=shift)
_kpts.write_file('KPOINTS')
elif 'gamma' in style.lower() and 'kpts' not in kw:
kppa, kw = clean_parse(kw, 'kppa', 3000)
kppa = float(kppa)
_kpts.automatic_gamma_density(structure=stru, kppa=kppa)
_kpts.write_file('KPOINTS')
elif 'gamma' in style.lower() and 'kpts' in kw:
kpts, kw = clean_parse(kw, 'kpts', (1, 1, 1))
shift, kw = clean_parse(kw, 'shift', (0, 0, 0))
_kpts.gamma_automatic(kpts=kpts, shift=shift)
_kpts.write_file('KPOINTS')
elif 'monk' in style.lower() and 'kpts' in kw:
kpts, kw = clean_parse(kw, 'kpts', (1, 1, 1))
shift, kw = clean_parse(kw, 'shift', (0, 0, 0))
_kpts.monkhorst_automatic(kpts=kpts, shift=shift)
_kpts.write_file('KPOINTS')
elif 'band' in style.lower() or 'line' in style.lower():
num_kpts, kw = clean_parse(kw, 'num_kpts', 16)
_kpts.automatic_linemode(structure=stru, num_kpts=num_kpts)
_kpts.write_file('KPOINTS')
return kw