Check_convergence.py

import os
import re
import numpy as np


f = open('check_converge', 'w')

for n in range(0, 60):
    try:
        i = 1
        os.chdir('./{}'.format(n))
        OSZ = r'./OSZICAR'
        CHE = open(OSZ, 'r')
        lines = CHE.readlines()
        last_line = lines[-2]
        F_line = lines[-1]
        #lists = []
        lists1 = re.split('\s+', last_line)[1]
        lists2 = re.split('\s+', F_line)[1]
        #lists.append(lists1.strip())
        #print('{}'.format(n))
        if int(lists1) < 500 and lists2 == '1':
            j = i+0
            #print(j)
            #print('file:{}  n:{}  step:{}'.format(n, j, lists1), file=f)
        else:
            j = i-1
            #print(j)
            #print('file:{}  n:{}  step:{}'.format(n, j, lists1), file=f)
            print(n, file=f)
        #print(lists1)
        #f = open('../check', 'w')
        #f.write{'{}'.format(n), j, lists1}
        #f = close{}
        os.chdir('../')
        print('{} done.'.format(n))
    except:
        print(n, file=f)
        os.chdir('../')
        continue

f.close()