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

Wed May 10 09:35:47 CEST 2023

It is not absent:
http://www.quantum-espresso.org/ => Users =>  Pseudopotentials
"Ready to use pseudopotentials are available here:
http://pseudopotentials.quantum-espresso.org/legacy_tables.
Some of these tables are kept for reference and are not recommended"
The last sentence explains why those tables are not shown in a prominent 
position

Paolo

On 10/05/2023 09:25, Jibiao Li via users wrote:
> Hi, Paolo
> Thank you so much for your kind link. I have been searching for that in 
> the whole world, but nothing found. Why the link is absent in the 
> official QE site?
> 
> Thanks so very much!
> 
> Best
> 
> ------------------------------------------------------------------------
> 
> 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/>
> 
> 
> 
> ------------------ Original ------------------
> *From:* "Quantum ESPRESSO users Forum" <paolo.giannozzi at uniud.it>;
> *Date:* Wed, May 10, 2023 03:22 PM
> *To:* "Jibiao Li"<li.jibiao at qq.com>;"Quantum ESPRESSO users 
> Forum"<users at lists.quantum-espresso.org>;
> *Subject:* Re: [QE-users] Error in routine read_pp_semilocal with FHI 
> converted UPF
> 
> Please also notice that many FHI pseudopotentials can be found here:
> http://pseudopotentials.quantum-espresso.org/legacy_tables/fhi-pp-from-abinit-web-site
> 
> On 10/05/2023 09:18, Paolo Giannozzi wrote:
>  > 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/>
>  >>
>  >>
>  >> _______________________________________________
>  >> 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
>  >> (http://www.max-centre.eu/)
>  >> users mailing list users at lists.quantum-espresso.org
>  >> https://lists.quantum-espresso.org/mailman/listinfo/users
>  >
> 
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
> 
> _______________________________________________
> 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 (http://www.max-centre.eu/)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

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