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) > 3,1PPs 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
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JOB DONE.
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with many thanks best regards
Soumyadeep
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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: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in
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26-Fe.LDA.fhi.UPF
Description: XML document
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