Source Code pdos.py[edit]
#!/usr/bin/env python
import sys, os, argparse, numpy as np
### Arguments ###
parser = argparse.ArgumentParser(description="Extracts DOS and PDOS from a DOSCAR file generated by VASP. Output: to file > extracted DOS, to terminal > number of points in grid + fermi-level. Can be spin-resolved or summed together.")
parser.add_argument("atin", type=int, help="Atom index number: Counting from 1 (0 gives the total DOS)")
parser.add_argument("magn", type=str, help="Orbital (+ magnetization): tot, s, p (px, py, pz), d (dxy, dxz, dyz, dz2, dx2), f (f-3, f-2, f-1, f0, f1, f2, f3)")
parser.add_argument("-i", "--inp", nargs='?', type=str, default='DOSCAR', help="Input file {Default: ./DOSCAR}")
parser.add_argument("-o", "--out", nargs='?', type=str, help="Output file {Default /DOS#atin_#magn.dat}")
parser.add_argument("-s", "--spin", action="store_true", help="Toggle spin-resolved (up/down)")
args = parser.parse_args()
if not args.out: args.out = "DOS"+str(args.atin)+"_"+str(args.magn)+".dat"
def read_dosfile():
f = open(args.inp, 'r')
lines = f.readlines()
f.close()
index = 5
nedos = int(lines[index].strip().split()[2])
efermi = float(lines[index].strip().split()[3])
print nedos, efermi
return lines, nedos, efermi
### WRITE DOS0 CONTAINING TOTAL DOS ###
def proj(orbit):
if orbit == "s": return [1]
elif orbit == "p": return xrange(2,4)
elif orbit == "py": return [2]
elif orbit == "pz": return [3]
elif orbit == "px": return [4]
elif orbit == "d": return xrange(5,9)
elif orbit == "dxy": return [5]
elif orbit == "dyz": return [6]
elif orbit == "dz2": return [7]
elif orbit == "dxz": return [8]
elif orbit == "dx2": return [9]
elif orbit == "f": return xrange(10,16)
elif orbit == "f-3": return [10]
elif orbit == "f-2": return [11]
elif orbit == "f-1": return [12]
elif orbit == "f0": return [13]
elif orbit == "f1": return [14]
elif orbit == "f2": return [15]
elif orbit == "f3": return [16]
elif orbit == "tot": return xrange(1,16)
else: return "Warning"
def proj_up(orbit):
if orbit == "s": return [1]
elif orbit == "p": return xrange(3,8,2)
elif orbit == "py": return [3]
elif orbit == "pz": return [5]
elif orbit == "px": return [7]
elif orbit == "d": return xrange(9,18,2)
elif orbit == "dxy": return [9]
elif orbit == "dyz": return [11]
elif orbit == "dz2": return [13]
elif orbit == "dxz": return [15]
elif orbit == "dx2": return [17]
elif orbit == "f": return xrange(19,32,2)
elif orbit == "f-3": return [19]
elif orbit == "f-2": return [21]
elif orbit == "f-1": return [23]
elif orbit == "f0": return [25]
elif orbit == "f1": return [27]
elif orbit == "f2": return [29]
elif orbit == "f3": return [31]
elif orbit == "tot": return xrange(1,32,2)
else: return "Warning"
### LOOP OVER SETS OF DOS, NATOMS ###
def write_dos(lines, index, orbit, nedos, efermi, pol, spin):
f = open(args.out, 'w')
for n in xrange(nedos-1):
step = int(index+n)
e = float(lines[step].strip().split()[0])
e_f = e-efermi
f.write('%15.8f ' % (e_f))
dos = 0
dosup = 0
dosdown = 0
if pol:
ncols = proj_up(orbit)
for col in ncols:
dosup += float(lines[step].strip().split()[col])
dosdown -= float(lines[step].strip().split()[col+1])
if spin: f.write('%15.8f %15.8f' % (dosup, dosdown))
else:
dos = dosup - dosdown
f.write('%15.8f' % (dos))
else:
ncols = proj(orbit)
for col in ncols:
dos += float(lines[step].strip().split()[col])
f.write('%15.8f' % (dos))
f.write('\n')
f.close()
### MAIN ###
if __name__ == '__main__':
lines, nedos, efermi = read_dosfile()
toss = lines[7].strip().split()
if len(toss)==5: pol = True
elif len(toss)==3:
pol = False
if args.spin:
print "Cannot comply: this is not a spin-polarized calculation"
sys.exit(2)
else:
print 'Grave error'
sys.exit(2)
#execute
if args.atin == 0 and args.magn == "tot": write_dos(lines, 7, "s", nedos, efermi, pol, args.spin)
elif args.atin == 0:
print "Use 'pdos.py 0 tot --options' to obtain the total DOS"
sys.exit(2)
else:
index = 7 + (nedos+1)*args.atin
write_dos(lines, index, args.magn, nedos, efermi, pol, args.spin)
#Written by Nathan Daelman the 31st of July, 2017