/
energy_check.py
218 lines (197 loc) · 7.19 KB
/
energy_check.py
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import os
from conf_checker import conf_checker
def energy_check(model,structure,li_concentration,functional_list,U_value,conf,configuration):
if (model == 'Li2MnO3'):
dir = os.path.join('/scratch/antwerpen/204/vsc20412',model,model[0:2]+li_concentration+model[3:],structure)
elif (model == 'Li2IrO3'):
dir = os.path.join('/scratch/antwerpen/204/vsc20412',model,model[0:2]+li_concentration+model[3:])
elif (model == 'Li2MnSnO3'):
dir = os.path.join('/scratch/antwerpen/204/vsc20412',model,'Li'+li_concentration)
else:
print("This file doesn't exists")
if (configuration == True):
configurations=conf_checker(model,li_concentration,structure)
else:
configurations=[conf]
try:
h=len(U_value)
w=len(configurations)+1
b = [[0 for x in range(w)] for y in range(h)]
except:
h=1
w=len(configurations)+1
b = [[0 for x in range(w)] for y in range(h)]
try:
if (len(U_value)>1):
values = U_value
except:
values = [U_value]
#pbeU
if functional_list == 'pbeU':
j = 1
q = 0
for x in configurations:
for i in values:
directory=os.path.join(dir,"conf_"+str(x), 'pbeU',str(i))
os.chdir(directory)
with open('OUTCAR', 'r') as searchfile:
for line in searchfile:
if 'free en' in line:
try:
b[q][j]=line[-len(U_value)-3:-10]
except:
b[q][j]=line[-17:-10]
b[q][0] = i
q = q + 1
q = 0
j = j + 1
#scan
try:
if functional_list == 'scan':
h=1
w=len(configurations)+1
b = [[0 for x in range(w)] for y in range(h)]
j = 1
for x in configurations:
directory=os.path.join(dir,"conf_"+str(x), 'scan')
os.chdir(directory)
with open('OUTCAR', 'r') as searchfile:
for line in searchfile:
if 'free en' in line:
try:
b[0][j]=line[-len(U_value)-3:-10]
except:
b[0][j]=line[-17:-10]
j = j + 1
except:
pass
#hse
try:
if functional_list == 'hse':
h=1
w=len(configurations)+1
b = [[0 for x in range(w)] for y in range(h)]
j = 1
for x in configurations:
directory=os.path.join(dir,"conf_"+str(x), 'hse')
os.chdir(directory)
with open('OUTCAR', 'r') as searchfile:
for line in searchfile:
if 'free en' in line:
try:
b[0][j]=line[-len(U_value)-3:-10]
except:
b[0][j]=line[-17:-10]
j = j + 1
except:
pass
#pbeU,scan and hse
if functional_list == ("pbeU", "scan" , "hse"):
try:
h=len(values)+2
w=len(configurations)+1
b = [[0 for x in range(w)] for y in range(h)]
except:
h=3
w=len(configurations)+1
b = [[0 for x in range(w)] for y in range(h)]
j = 1
q = 0
for x in configurations:
for i in values:
directory=os.path.join(dir,"conf_"+str(x), 'pbeU',str(i))
os.chdir(directory)
with open('OUTCAR', 'r') as searchfile:
for line in searchfile:
if 'free en' in line:
try:
b[q][j]=line[-len(U_value)-3:-10]
except:
b[q][j]=line[-17:-10]
b[q][0] = i
q = q + 1
q = 0
j = j + 1
#scan
try:
j=1
for x in configurations:
directory=os.path.join(dir,"conf_"+str(x), 'scan')
os.chdir(directory)
with open('OUTCAR', 'r') as searchfile:
for line in searchfile:
if 'free en' in line:
try:
b[len(values)][j]=line[-len(U_value)-3:-10]
except:
b[len(values)][j]=line[-17:-10]
j = j + 1
except:
pass
#hse
try:
j=1
for x in configurations:
directory=os.path.join(dir,"conf_"+str(x), 'hse')
os.chdir(directory)
with open('OUTCAR', 'r') as searchfile:
for line in searchfile:
if 'free en' in line:
try:
b[len(values)+1][j]=line[-len(U_value)-3:-10]
except:
b[len(values)+1][j]=line[-17:-10]
j = j + 1
except:
pass
#pbeU,scan
if functional_list == ("pbeU", "scan"):
try:
h=len(values)+1
w=len(configurations)+1
b = [[0 for x in range(w)] for y in range(h)]
except:
h=3
w=len(configurations)+1
b = [[0 for x in range(w)] for y in range(h)]
j = 1
q = 0
for x in configurations:
for i in values:
directory=os.path.join(dir,"conf_"+str(x), 'pbeU',str(i))
os.chdir(directory)
with open('OUTCAR', 'r') as searchfile:
for line in searchfile:
if 'free en' in line:
try:
b[q][j]=line[-len(U_value)-3:-10]
except:
b[q][j]=line[-17:-10]
b[q][0] = i
q = q + 1
q = 0
j = j + 1
#scan
try:
j=1
for x in configurations:
directory=os.path.join(dir,"conf_"+str(x), 'scan')
os.chdir(directory)
with open('OUTCAR', 'r') as searchfile:
for line in searchfile:
if 'free en' in line:
try:
b[len(values)][j]=line[-len(U_value)-3:-10]
except:
b[len(values)][j]=line[-17:-10]
j = j + 1
except:
pass
tuple_join = ()
for i in range(0,len(configurations)):
lst_mixed = ['E. conf',i, '(eV)']
str_join = " ".join(str(x) for x in lst_mixed)
tuple_join = tuple_join + tuple([str_join])
header = ("U-value (eV)",) + tuple_join
#test = tabulate(b,headers=header, tablefmt="latex", floatfmt=(".1f",".2f"))
return (header,b)