[QE-users] Error in routine read_pp_semilocal with FHI converted UPF
Jibiao Li
li.jibiao at qq.com
Wed May 10 09:25:18 CEST 2023
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
Web of Science Research ID: http://www.webofscience.com/wos/author/record/GLS-7259-2022
------------------ 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/>
>>
>>
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>
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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