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

[Paolo Giannozzi]

You find UPF files for FHI pseudopotentials here:

https://www.quantum-espresso.org/pseudopotentials/fhi-pp-from-abinit-web-site
The 6.5 version of the converter doesn't work, for reasons I ignore, but
the latest version works.

Paolo

On Sat, Dec 19, 2020 at 8:58 AM Soumyadeep <soumyadeep at rrcat.gov.in> wrote:

> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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