There was actually an error in the converter:
https://gitlab.com/QEF/q-e/-/merge_requests/2081
Paolo
On 5/10/23 08:42, Jibiao Li via users wrote:
Dear ALL,
I converted pseudo from fhi to upf format. However when I use converted
upf files to perform calculations, it gave the error message " Error in
routine read_pp_semilocal (1): error reading SL PPs"
Would anyone tell me how should I remove this error?
>> upfconv.x -u Pt-GGA.fhi
UPF v.1 to UPF v.2 format conversion
input file: Pt-GGA.fhi, output file: Pt-GGA.fhi.UPF2
file type is FHI .cpi or .fhi format
Assuming abinit format. First line:
platinum, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof
(1996), 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 > 6s 0
Wavefunction # 2: label (e.g. 4s), occupancy > 7p 0
Wavefunction # 3: label (e.g. 4s), occupancy > 5d 10
Wavefunction # 4: label (e.g. 4s), occupancy > 4f 14
Pseudopotential successfully converted
>> upfconv.x -u O.GGA.fhi
UPF v.1 to UPF v.2 format conversion
input file: O.GGA.fhi, output file: O.GGA.fhi.UPF2
file type is FHI .cpi or .fhi format
Assuming abinit format. First line:
oxygen, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof
(1996), l= 2 local
Pseudopotential without NLCC successfully read
Confirm or modify l max, l loc (read: 3 2) > 3 2
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 > 1s 2
Wavefunction # 2: label (e.g. 4s), occupancy > 2s 2
Wavefunction # 3: label (e.g. 4s), occupancy > 2p 4
Wavefunction # 4: label (e.g. 4s), occupancy > 3d 0
Pseudopotential successfully converted
Program PWSCF v.7.1 starts on 10May2023 at 14:32:28
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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 52 processors
MPI processes distributed on 1 nodes
138187 MiB available memory on the printing compute node when the
environment starts
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_pp_semilocal (1):
error reading SL PPs
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
------------------------------------------------------------------------
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
<https://www.scopus.com/authid/detail.uri?authorId=54944118000>
Web of Science Research ID:
http://www.webofscience.com/wos/author/record/GLS-7259-2022
<https://publons.com/researcher/2283103/jibiao-li/>
_______________________________________________
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (http://www.max-centre.eu/)
users mailing list [email protected]
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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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
