Extract poscar files from traj.xyz (Python)¶
This python script extract poscar files from traj.xyz lattice constants are getton from CuC.xsf file
#lipai@mail.ustc.edu.cn
import os
f0=open("CuC.xsf")
f0.readline()
f0.readline()
x=f0.readline()
y=f0.readline()
z=f0.readline()
f0.close()
num_Cu=72
f1=open("traj.xyz")
ordi=1
while 1:
a=f1.readline()
if not a:
break
num=int(a.split()[0])
fileout="POSCAR-"+str(ordi)
f2=open(fileout,"w")
f2.write("Cu & C system from GCMC simulation\n")
f2.write("1.0\n")
f2.write(x)
f2.write(y)
f2.write(z)
f2.write("Cu C\n")
f2.write(str(num_Cu)+" "+str(num-num_Cu))
f2.write("\nCart\n")
ordi+=1
f1.readline()
for i in range(0,num):
a=f1.readline().split()
f2.write(a[1]+"\t"+a[2]+"\t"+a[3]+"\n")
f2.close()
f1.close()
os.system('mkdir poscar')
os.system('mv POSCAR* poscar')