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sulisha_agrh

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专业: 凝聚态物性I:结构、力学和

[求助] vasp分割DOSCAR和PROCAR 救助已有1人参与

在设置LORBIT =11的情况下得到的分波态密度数据中，第一列示能量第二列示s轨道的dos那么第三四五列示px－py－pz（因为PROCAR中貌似是按s－-py-pz-px-dxy-dyz-dz2.....的顺序）吗用网上流传的split_dos.py处理，PORCAR用dos_procar.f处理，后附代码求大神罩我

#!/usr/bin/env python
import numpy as np
import ase

### READ DOSCAR ###
def read_dosfile():
f = open("DOSCAR", 'r')
lines = f.readlines()
f.close()
index = 0
natoms = int(lines[index].strip().split()[0])
index = 5
nedos = int(lines[index].strip().split()[2])
efermi = float(lines[index].strip().split()[3])
print natoms, nedos, efermi

return lines, index, natoms, nedos, efermi

###READ POSCAR or CONTCAR and save pos
def read_posfile():
from ase.io import read

try:
      atoms = read('POSCAR')
except IOError:
      print "[__main__]: Couldn't open input file POSCAR, atomic positions will not be written...\n"
      atoms = []

return atoms

### WRITE DOS0 CONTAINING TOTAL DOS ###
def write_dos0(lines, index, nedos, efermi):

fdos = open("DOS0", 'w')
index +=1
line = lines[index+2].strip().split()
ncols = int(len(line))
fdos.write('# %d \n' % (ncols))

for n in xrange(1,nedos):
index +=1
      e = float(lines[index].strip().split()[0])
      e_f = e-efermi
      fdos.write('%15.8f ' % (e_f))

      for col in xrange(1, ncols):
         dos = float(lines[index].strip().split()[col])
         fdos.write('%15.8f ' % (dos))
         col +=1
fdos.write('\n ')
      n +=1
return index

### LOOP OVER SETS OF DOS, NATOMS ###
def write_nospin(lines, index, nedos, natoms, ncols, efermi):

atoms = read_posfile()
if len(atoms) < natoms:
pos = np.zeros((natoms, 3))
else:
pos = atoms.get_positions()

for i in xrange(1,natoms+1):
si = str(i)

## OPEN DOSi FOR WRITING ##
      fdos = open("DOS"+si, 'w')
      index +=2
      ia = i -1
fdos.write('# %d \n' % (ncols))
fdos.write('# %15.8f %15.8f %15.8f \n' % (pos[ia,0], pos[ia,1], pos[ia,2]))

### LOOP OVER NEDOS ###
      for n in xrange(1,nedos):
      index +=1
      e = float(lines[index].strip().split()[0])
      e_f = e-efermi
      fdos.write('%15.8f ' % (e_f))

      for col in xrange(1, ncols):
         dos = float(lines[index].strip().split()[col])
         fdos.write('%15.8f ' % (dos))
         col +=1
      fdos.write('\n ')
      n +=1
i+=1
fdos.close()

def write_spin(lines, index, nedos, natoms, ncols, efermi):
#pos=[]
atoms = read_posfile()
if len(atoms) < natoms:
pos = np.zeros((natoms, 3))
else:
pos = atoms.get_positions()

nsites = (ncols -1)/2

for i in xrange(1,natoms+1):
si = str(i)
## OPEN DOSi FOR WRITING ##
      fdos = open("DOS"+si, 'w')
      index +=2
      ia = i-1
fdos.write('# %d \n' % (ncols))
      fdos.write('# %15.8f %15.8f %15.8f \n' % (pos[ia,0], pos[ia,1], pos[ia,2]))

### LOOP OVER NEDOS ###
      for n in xrange(1,nedos):
      index +=1
      e = float(lines[index].strip().split()[0])
      e_f = e-efermi
      fdos.write('%15.8f ' % (e_f))

      for col in xrange(1, nsites):
        dos_up = float(lines[index].strip().split()[col])
        dos_down = float(lines[index].strip().split()[col+1])*-1
        fdos.write('%15.8f %15.8f ' % (dos_up, dos_down))
        col +=1
      fdos.write('\n ')
      n +=1
i+=1
fdos.close()

#
if __name__ == '__main__':
import sys
import os
import datetime
import time
import optparse

lines, index, natoms, nedos, efermi = read_dosfile()
index = write_dos0(lines, index, nedos, efermi)
##Test if there a spin calculation was performed ##
line = lines[index+2].strip().split()
ncols = int(len(line))
if ncols==7 or ncols==19 or ncols==9 or ncols==33:
write_spin(lines, index, nedos, natoms, ncols, efermi)
is_spin=True
else:
write_nospin(lines, index, nedos, natoms, ncols, efermi)
is_spin=False
print "Spin unrestricted calculation: ", is_spin
#if is_spin:
# write_spin(lines, index, ncols, natoms, nedos, efermi)
#else:
# write_nospin(lines, index, ncols, natoms, nedos, efermi)

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1楼 2015-04-29 18:40:32

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sulisha_agrh

新虫 (小有名气)

应助: 2 (幼儿园)
金币: 30.4
散金: 324
红花: 1
帖子: 88
在线: 273.8小时
虫号: 3638590
注册: 2015-01-10
性别: MM
专业: 凝聚态物性I:结构、力学和

上边的是split_dos.py代码下边贡献一个split_dos(需要vp）代码
#!/bin/ksh

# Script to break the VASP DOSCAR file into segments for
# each atomic site.
# JMS NRL 5/0/02

# Modified to also align the Fermi level from the ground state
# to E=0.0
# JMS NRL 6/19/02

# Modified to be compatible to LORBIT=11
# weibingchen.thu@gmail.com
# 2009.11.1

# Executables reside here
#BIN=~/bin/vtstscripts
# GH: replace this so that it looks for vp in the same directory as this script
EXE=$0
BIN=${EXE%/*}

if [ $# -ne 0 ]; then
"split_dos" 230L, 5859C