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 test_encut(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')
_kw = kw.copy()
prep_vasp.write_potcar(poscar=self.poscar,kw=_kw)
with open('POTCAR') as f:
lines = f.readlines()
en_line = [i for i in lines if 'ENMAX' in i]
enmax = max([float(i.split()[2].replace(';','')) for i in en_line])
remove('POTCAR')
idx = 0
for en in np.arange(start*enmax,end*enmax,step):
_kw = kw.copy()
_kw.update({'ENCUT':int(en),'job_name':'test_encut'+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_encut'+str(i),is_login_node=is_login_node)
encut_list = []
encut = np.arange(start*enmax,end*enmax,step)
for ii in range(len(encut)):
EV = ExtractValue(data_folder='test_encut'+str(ii))
encut_list.append([encut[ii],EV.get_energy(),EV.get_cpu_time()])
with open('test_encut.txt','w') as f:
f.writelines('ENMAX\tEnergy\tcpu_time\n')
for line in encut_list:
f.writelines(str(line[0])+'\t'+str(line[1])+'\t'+str(line[2])+'\n')