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´¦Àí̬ÃܶȵĽű¾£ºvasp_pdos.py
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http://cmd.kist.re.kr/code/etc/vasp_pdos.py
CODE:
#!/usr/bin/python
##### by jhshin #####
##
## 1. Extract DOS and from DOSCAR of VASP
## 2. Analysis DOS by distribution moment Eq.
##
## 2010.12.2
##########
import os
import sys
from getopt import getopt
from numpy import array
from ase.io import *
from ase.calculators.vasp import Vasp
from ase.calculators.vasp import VaspDos
from ase.dft import get_distribution_moment
outcar_name_q = " OUTCAR name > "
doscar_name_q = " DOSCAR name > "
atom_list_q = " Atom index > "
orbit_list_q = " Orbital > "
en_range_q = " Energy Min. Max. > "
screen_q = " Screen on/off > "
##### Check and read options #####
optlist, args = getopt(sys.argv[1:], 'hs')
help = 0 ; script = 0
for op,p in optlist:
if op == '-h' : help = 1
if op == '-s' : script = 1
if help==1:
print ""
print " Wellcome!"
print ""
print " Usage) ./vasp_pdos.py : Input variables directly."
print " ./vasp_pdos.py < vasp_pdos.in : Use script file generated by user."
print " ./vasp_pdos.py -h : Print explanation of this utility."
print " ./vasp_pdos.py -s : Generate the sample script file named"
print " as 'vasp_pdos.in'."
print " ./vasp_pdos.py -hs (or) -sh : Use 'h' and then 's' option, or inversly."
print ""
print " For all variables, see bellow. () is a default value"
print ""
print " - OUTCAR name : one string(OUTCAR), name of OUTCAR file"
print " ex) OUTCAR.xXX0"
print ""
print " - DOSCAR name : one string(DOSCAR), name of DOSCAR file"
print " ex) DOSCAR.xXX0"
print ""
print " - Atom index : list of integer, from 0 to # of total atoms"
print " ex) 0 1 2 3"
print ""
print " - Orbital : list of strings, which orbital to plot"
print ""
print " | Phase factor : X | Phase factor : O "
print " ==================.========================.==========================="
print " | s | s "
print " Spin-unpolarized | p | px py pz "
print " | d | dxy dyz dz2 dxz dx2 "
print " ------------------.------------------------.---------------------------"
print " | s-up s-down (or) s+ s- | s-up s-down (or) s+ s- "
print " Spin-polarized | p-up p-down (or) p+ p- | px-up ... (or) px+ ... "
print " | d-up d-down (or) d+ d- | dxy-up ... (or) dxy+ ... "
print " ex) s d"
print ""
print " - Energy Min. Max. : list of integer(* *), minimum and maximum of energy range"
print " ex) -10.0 5.0"
print ""
print " - Screen on/off : one integer(0), 0 is off and 1 is on"
print ""
print " Thanks!!\n"
exit()
if script==1:
print ""
print " Edit 'vasp_pdos.in' file !!\n"
in_script = open("vasp_pdos.in", 'wb')
in_script.write( "%s\n" % outcar_name_q)
in_script.write( "%s\n" % doscar_name_q)
in_script.write( "%s\n" % atom_list_q )
in_script.write( "%s\n" % orbit_list_q )
in_script.write( "%s\n" % en_range_q )
in_script.write( "%s\n\n" % screen_q )
in_script.write( "# Enter values on the right side of '>'\n")
in_script.write( "# Orbital list | (s) s (p) px py pz (d) dxy dyz dz2 dxz dx2")
in_script.close()
exit()
##########
##### Input variables #####
print ""
print " Wellcome! Enter bellow."
print " If you want to use a default value, do not enter anything."
print " ----------------------------------------------------------\n"
print " < Input variables >"
print ""
print " - Orbital list | (s) s (p) px py pz (d) dxy dyz dz2 dxz dx2"
print ""
print outcar_name_q, ; outcar_name = raw_input().replace(outcar_name_q,"")
if len(outcar_name) == outcar_name.count(" "): outcar_name="OUTCAR"
outcar_name = outcar_name.replace(" ","")
print "", outcar_name
print doscar_name_q, ; doscar_name = raw_input().replace(doscar_name_q,"")
if len(doscar_name) == doscar_name.count(" "): doscar_name="DOSCAR"
doscar_name = doscar_name.replace(" ","")
print "", doscar_name
print atom_list_q, ; atom_list = raw_input().replace(atom_list_q,"").split()
if len(atom_list) == 0:
print "Enter list of integers!"
exit()
print "", atom_list
print orbit_list_q, ; orbit_list = raw_input().replace(orbit_list_q,"").split()
if len(orbit_list) == 0:
print "Enter list of strings!"
exit()
print "", orbit_list
print en_range_q, ; en_range = raw_input().replace(en_range_q,"")
if len(en_range) == en_range.count(" "): en_range="* *"
en_range = en_range.split()
print "", en_range
print screen_q, ; screen = raw_input().replace(screen_q,"")
if len(screen) == screen.count(" "): screen="0"
screen = screen.replace(" ","")
print "", screen
print ""
print " ----------------------------------------------------------\n"
##########
##### Read OUTCAR and DOSCAR #####
fermiEn = (os.popen('grep E-fermi %s | cut -d":" -f 2' % outcar_name)).read().split()[0]
fermiEn = float(fermiEn)
doscar = VaspDos(doscar=doscar_name)
doscar.read_doscar(doscar_name)
en_list = array(doscar._get_energy()) -fermiEn
if en_range[0] == "*": en_min = min(en_list)
else: en_min = float(en_range[0])
if en_range[1] == "*": en_max = max(en_list)
else: en_max = float(en_range[1])
##########
##### Prepare output #####
outfile2_name = doscar_name + ".info.out"
outfile2 = open(outfile2_name, 'wb')
gpInFile = open("gnuplot.in", 'wb')
print " < Output results >"
print "\n# %10s %13s %16s %16s\n" % ("Atom index", "Elec. count", "Band center", "Band width")
outfile2.write("\n# %10s %13s %16s %16s\n" % ("Atom index", "Elec. count", "Band center", "Band width"))
##########
##### Main loop : make DOS data and analysis #####
sum=0
orbit0=""
dos_list0 = []
for atom in atom_list:
for orbit in orbit_list:
atom = int(atom)
if orbit == "+":
sum = 1
if len(orbit0)==0 : orbit0= orbit
dos_list0 = dos_list
else:
dos_list = doscar.site_dos(atom, orbit)
if sum==1:
orbit = orbit0 + orbit
orbit0 = orbit
dos_list = dos_list + dos_list0
sum = 0
outfile1_name = str(doscar_name + ".atom" + str(atom) + orbit + "Orbit" + ".dat")
outfile1 = open(outfile1_name, 'wb')
en_list_mod = []
dos_list_mod = []
i=0
for en in en_list:
dos = dos_list[i]
if en_min < en < en_max:
en_list_mod.append(en)
dos_list_mod.append(dos)
outfile1.write(' %16.6lf %9.6lf\n' % (en, dos))
i += 1
volume, center, width = get_distribution_moment(en_list_mod, dos_list_mod, (0,1,2))
print " %10d %13.3lf %16.6lf %16.6lf # %s" % (atom, volume, center, width, orbit + " orbital")
outfile2.write(" %10d %13.3lf %16.6lf %16.6lf # %s\n" % (atom, volume, center, width, orbit + " orbital"))
if str(atom) + str(orbit) == atom_list[0] + orbit_list[0]:
gpInFile.write ("plot '%s' w l\n" % outfile1_name)
else:
gpInFile.write ("replot '%s' w l\n" % outfile1_name)
##########
##### Post-precessing #####
outfile2.write('\n')
outfile1.close()
outfile2.close()
gpInFile.close()
if screen == '1': os.popen('gnuplot -persist gnuplot.in')
print ""
print " End\n"
##########
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2024-06-09
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2024-06-13
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2024-06-13 21:23
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2024-06-12
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2024-06-12
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2024-06-13 11:00
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2024-06-07
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2024-06-13 08:36
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2024-06-11
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2024-06-12
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2024-06-12 19:55
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2024-06-08
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2024-06-11 13:37
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2024-06-09
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