def HSE_gap_with_shot(self,stru=None,output_dir='./',**kws):
path = os.path.join(output_dir,self.name)
incar_add={}
if self.is_spin_polarized:
incar_add["ISPIN"] = 2
else:
incar_add["ISPIN"] = 1
incar_add["EDIFF"] = 1E-4
incar_add["SYSTEM"] = self.name+"_HSE_StaticRun"
incar_add["IBRION"] = -1
incar_add["HFSCREEN"] = 0.2
incar_add["PREC"] = "Accurate"
incar_add["PRECFOCK"] = "Fast"
incar_add["KPAR"] = 2
if stru is None:
dict_params = MPHSEBSSet(self.stru, user_incar_settings=incar_add,
reciprocal_density=100).all_input
else:
dict_params = MPHSEBSSet(stru, user_incar_settings=incar_add,
reciprocal_density=100).all_input
incar=dict_params["INCAR"]
kpoints = dict_params["KPOINTS"]
ks=[]
if self.kpbevbm is None:
try:
self.kpbevbm=np.array([float(i) for i in kws['kvbm']])
self.kpbecbm=np.array([float(i) for i in kws['kcbm']])
except:
print 'Error: PBE bandstruct is a metal, please input kvbm and kcbm by hand!\n \
For example, kvbm=[0,0,0],kcbm=[0.5,0.5,0.0]'
return
if set(self.kpbevbm==self.kpbecbm)==set([True]):
ks.append(self.kpbevbm)
else:
ks.append(self.kpbevbm);ks.append(self.kpbecbm)
for k in ks:
exist = False
for k_host in kpoints.kpts:
if (np.array(k)==np.array(k_host)).all():
exist=True
break
if exist:
continue
kpoints.kpts.append(k)
kpoints.kpts_weights.append(0)
kpoints.labels.append('')
kpoints.num_kpts = len(kpoints.kpts_weights)
transf = {'history':[{'source':self.mpid,'unit_cell':'primitive'}],'defect_type':'HSE_gap'}
os.mkdir(path)
f=open(os.path.join(path,'transformations.json'),'w')
f.write(json.dumps(jsanitize(transf)))
incar.write_file(path+"/INCAR")
dict_params["POTCAR"].write_file(path+"/POTCAR")
dict_params["POSCAR"].write_file(path+"/POSCAR")
kpoints.write_file(path+"/KPOINTS")
def run_task(self, fw_spec):
vis = MPHSEBSSet.from_prev_calc(self["prev_calc_dir"],
mode=self.get("mode", "Uniform"),
reciprocal_density=self.get(
"reciprocal_density", 50),
copy_chgcar=False)
vis.write_input(".")
def run_task(self, fw_spec):
vis = MPHSEBSSet.from_prev_calc(self.get("prev_calc_dir", "."),
mode=self.get("mode", "uniform"),
reciprocal_density=self.get("reciprocal_density", 50),
kpoints_line_density=self.get("kpoints_line_density", 10),
copy_chgcar=False)
vis.write_input(".")
def run_task(self, fw_spec):
vis = MPHSEBSSet.from_prev_calc(
self.get("prev_calc_dir", "."),
mode=self.get("mode", "uniform"),
reciprocal_density=self.get("reciprocal_density", 50),
kpoints_line_density=self.get("kpoints_line_density", 10),
copy_chgcar=False,
)
potcar_spec = self.get("potcar_spec", False)
vis.write_input(".", potcar_spec=potcar_spec)