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
Web of Science Research
ID: http://www.webofscience.com/wos/author/record/GLS-7259-2022
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