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#!/usr/bin/python
# p4vasp is a GUI-program and a library for processing outputs of the
# Vienna Ab-inition Simulation Package (VASP)
# (see http://cms.mpi.univie.ac.at/vasp/Welcome.html)
#
# Copyright (C) 2003 Orest Dubay <dubay@danubiananotech.com>
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
import sys
from p4vasp.SystemPM import *
path="vasprun.xml"
out="ipr.dat"
if len(sys.argv)>1:
path=sys.argv[1]
if len(sys.argv)>2:
out=sys.argv[2]
s=XMLSystemPM(path)
occ=s.PROJECTED_EIGENVALUES_L
energies=s.PROJECTED_EIGENVALUES_ENERGIES_L
fermi=s.E_FERMI
nions=len(occ[0][0][0])
f=open(out,"w")
for spin in range(len(occ)):
for k in range(len(occ[spin])):
for band in range(len(occ[spin][k])):
sum1=0.0
sum2=0.0
for ion in range(len(occ[spin][k][band])):
x=sum(occ[spin][k][band][ion])
sum1+=x
sum2+=x*x
res=sum1*sum1/sum2/nions
f.write("%f %f\n"%(energies[spin][k][band][0]-fermi,1/res))
f.close()
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