[QE-users] Error in converting fhi2upf.x with QE-6.5 (blank output file)

Soumyadeep soumyadeep at rrcat.gov.in
Sat Dec 19 08:58:32 CET 2020


Dear All,
   I am getting blank output file after converting a fhi PP to UPF 
format. The output file after the completion of program is blank. Please 
help.

/home/soumyadeep/Downloads/QE/qe-6.5/upftools/fhi2upf.x 26-Fe.LDA.fhi

      Program FHI2UPF v.6.5 starts on 19Dec2020 at 13:13:24

      This program is part of the open-source Quantum ESPRESSO suite
      for quantum simulation of materials; please cite
          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 
(2009);
          "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 
(2017);
           URL http://www.quantum-espresso.org",
      in publications or presentations arising from this work. More 
details at
      http://www.quantum-espresso.org/quote

      Parallel version (MPI), running on     1 processors

      MPI processes distributed on     1 nodes
Assuming abinit format. First line:
iron, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang 
(1992), l= 1 local
Pseudopotential without NLCC successfully read
Confirm or modify l max, l loc (read:  3  1) > 3,1
PPs in FHI format do not contain information on atomic valence 
(pseudo-)wavefunctions
Provide the label and the occupancy for each atomic wavefunction used in 
the PP generation
If unknown: list valence wfcts and occupancies for the atomic ground 
state in increasing l order: s,p,d,f
Wavefunction # 1: label (e.g. 4s), occupancy > 3s,2
Wavefunction # 2: label (e.g. 4s), occupancy > 4s,2
Wavefunction # 3: label (e.g. 4s), occupancy > 3p,6
Wavefunction # 4: label (e.g. 4s), occupancy > 3d,6
Pseudopotential successfully converted
Output PP file in UPF format :26-Fe.LDA.fhi.UPF
Pseudopotential successfully written
Please review the content of the PP_INFO fields
*** Please TEST BEFORE USING !!! ***

      FHI2UPF      :      0.00s CPU   1m23.70s WALL


    This run was terminated on:  13:14:48  19Dec2020

=------------------------------------------------------------------------------=
    JOB DONE.
=------------------------------------------------------------------------------=

with many thanks best regards
Soumyadeep
-------------------------------------------------------------------
Soumyadeep Ghosh,
Senior Research Fellow,
Homi Bhabha National Institute (HBNI),
Raja Ramanna Centre for Advanced Technology, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
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