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

[Paolo Giannozzi]

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