Editing Pos2pot.py

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This script reads your POSCAR and generates POTCAR with pseudopotentials recommended by VASP which are on the page: [https://cms.mpi.univie.ac.at/vasp/vasp/Recommended_PAW_potentials_DFT_calculations_using_vasp_5_2.html]

This version works with in conjunction with [[potgenpbe5.3]] which you can change in line 116 if you prefer some other version.

'''Instructions''': Put it in your ~/bin/ folder ($ vim ~/bin/pos2pot.py) and make it executable ($ chmod +x pos2pot.py).


'''pos2pot.py'''
 #!/usr/bin/env python 
 # by Konstantin
 # adapted from shifu Qiang
 # 7 Avg 2019
 #################################################################################
 #  									       	 #
 # Read your POSCAR and generate POTCAR with pseudopotentials redomended by VASP #
 #										 #	
 #################################################################################
 
 import subprocess
 print "***"*10
 print "Removing OLD POTCAR..."
 print "***"*10
 subprocess.call("rm POTCAR", shell = True)
 print "Generating NEW POTCAR..."
 print "***"*10
 f = open ("POSCAR", mode='r')
 pos_elem = f.readlines()[5].split()
 elem = ""
 for i in pos_elem:
  if i == "Li":
   elem += "Li_sv "
  elif i == "Na":
   elem += "Na_pv "
  elif i == "K":
   elem += "K_sv "
  elif i == "Ca":
   elem += "Ca_sv "
  elif i == "Sc":
   elem += "Sc_sv "
  elif i == "Ti":
   elem += "Ti_sv "
  elif i == "V":
   elem += "V_sv "
  elif i == "Cr":
   elem += "Cr_pv "
  elif i == "Mn":
   elem += "Mn_pv "
  elif i == "Ga":
   elem += "Ga_d "
  elif i == "Ge":
   elem += "Ge_d "
  elif i == "Rb":
   elem += "Rb_sv "
  elif i == "Sr":
   elem += "Sr_sv "
  elif i == "Y":
   elem += "Y_sv "
  elif i == "Zr":
   elem += "Zr_sv "
  elif i == "Nb":
   elem += "Nb_sv "
  elif i == "Mo":
   elem += "Mo_sv "
  elif i == "Tc":
   elem += "Tc_pv "
  elif i == "Ru":
   elem += "Ru_pv "
  elif i == "Rh":
   elem += "Rh_pv "
  elif i == "In":
   elem += "In_d "
  elif i == "Sn":
   elem += "Sn_d "
  elif i == "Cs":
   elem += "Cs_sv "
  elif i == "Ba":
   elem += "Ba_sv "
  elif i == "Pr":
   elem += "Pr_3 "
  elif i == "Nd":
   elem += "Nd_3 "
  elif i == "Pm":
   elem += "Pm_3 "
  elif i == "Sm":
   elem += "Sm_3 "
  elif i == "Eu":
   elem += "Eu_2 "
  elif i == "Gd":
   elem += "Gd_3 "
  elif i == "Tb":
   elem += "Tb_3 "
  elif i == "Dy":
   elem += "Dy_3 "
  elif i == "Ho":
   elem += "Ho_3 "
  elif i == "Er":
   elem += "Er_3 "
  elif i == "Tm":
   elem += "Tm_3 "
  elif i == "Yb":
   elem += "Yb_2 "
  elif i == "Lu":
   elem += "Lu_3 "
  elif i == "Hf":
   elem += "Hf_pv "
  elif i == "Ta":
   elem += "Ta_pv "
  elif i == "W":
   elem += "W_pv "
  elif i == "Tl":
   elem += "Tl_d "
  elif i == "Pb":
   elem += "Pb_d "
  elif i == "Bi":
   elem += "Bi_d "
  elif i == "Po":
   elem += "Po_d "
  elif i == "At":
   elem += "At_d "
  elif i == "Fr":
   elem += "Fr_sv "
  elif i == "Ra":
   elem += "Ra_sv "
  else:
   elem = elem + i + " "
 subprocess.call("potgenpbe5.3 " + elem, shell = True)
 f.close()
 print "Done"
 print "***"*10
 print 'NEW POTCAR containes .....'
 print "***"*10
 subprocess.call("grep TIT POTCAR| awk '{print $4}' | xargs -n100", shell = True)
 print "***"*10
 print "Elements in POSCAR" 
 print "***"*10
 subprocess.call("sed -n 6p POSCAR", shell = True)

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