/
voltage.py
69 lines (55 loc) · 2.31 KB
/
voltage.py
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from energy_check import energy_check
def voltage(model,structure,li_concentration,functional_list,U_value,conf,configuration):
try:
if (len(U_value)>1):
values = U_value
except:
values = [U_value]
if structure == 'conv':
if (len(values)>1):
h=len(values)
w=2
result = [[0 for x in range(w)] for y in range(h)]
q=0
for i in values:
[header,energy]=energy_check(model,structure,'0.5',functional_list,i,conf,False)
b = float(energy[0][1])
[header,energy]=energy_check(model,structure,'2',functional_list,i,'0',False)
a = float(energy[0][1])
result[q][1] = (a/4-b/4+1.9*1.5)/1.5
result[q][0] = i
q = q + 1
else:
result = [0]*2
[header,energy]=energy_check(model,structure,'0.5',functional_list,U_value,conf,False)
b = float(energy[0][1])
[header,energy]=energy_check(model,structure,'2',functional_list,U_value,'0',False)
a = float(energy[0][1])
result[1] = (a/4-b/4+1.9*1.5)/1.5
result[0] = float(U_value)
result = [result]
else:
if (len(values)>1):
h=len(values)
w=2
result = [[0 for x in range(w)] for y in range(h)]
q=0
for i in values:
[header,energy]=energy_check(model,structure,'0.5',functional_list,i,conf,False)
b = float(energy[0][1])
[header,energy]=energy_check(model,structure,'2',functional_list,i,'0',False)
a = float(energy[0][1])
result[q][1] = (a/2-b/2+1.9*1.5)/1.5
result[q][0] = i
q = q + 1
else:
result = [0]*2
[header,energy]=energy_check(model,structure,'0.5',functional_list,U_value,conf,False)
b = float(energy[0][1])
[header,energy]=energy_check(model,structure,'2',functional_list,U_value,'0',False)
a = float(energy[0][1])
result[1] = (a/2-b/2+1.9*1.5)/1.5
result[0] = float(U_value)
result = [result]
header = ("U-value (eV)", 'Voltage (V)')
return (header,result)