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

[Paolo Giannozzi]

In the UPF files, check whether pseudo_type="SL" but there is no 
PP_SEMILOCAL field. If so, change pseudo_type="NC"

Paolo

On 10/05/2023 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216