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#!/usr/bin/python
# -*- coding: UTF-8 -*-
#by Zhiqiang-Zhao
#import module !
import os
import fileinput as fi
import numpy as np
import math
#specify input and outputfile !
in_file= 'CONTCAR'
out1_file='strain.vasp'
for i in range(1,16): #1~15
#read file !
file=fi.input(in_file,inplace=False)
data_1=open(out1_file,'w')
j=0
with file as f1,data_1 as data_1:
for line in f1:
j+=1
if len(line)!=0:
if j in np.arange(3,5,1): #3-4
line=line.split()
print(line)
x=float(line[0])*(1+i*0.05)
Value=i*0.05
y=float(line[1])
z=float(line[2])
data_1.writelines(' {0:.16f} {1:.16f} {2:.16f}'.format(x,y,z)+'\n')
else:
data_1.writelines(line)
else:
pass
os.rename('strain.vasp','{0:.2f}'.format(Value)+'.vasp')
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