[QE-users] Error in routine read_pp_semilocal with FHI converted UPF

[Jibiao Li]

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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