[QE-users] Error in converting fhi2upf.x with QE-6.5 (blank output file)

[Soumyadeep]

Dear Sir,
     I do not think so, unexpected end of lies in the generated PP file 
(attached) with QE v6.6.  Please find the error message below. How to 
rectify this?

/home/soumyadeep/Downloads/QE/qe-6.6/upflib/upfconv.x -u 26-Fe.LDA.fhi
  UPF v.1 to UPF v.2 format conversion
  input file: 26-Fe.LDA.fhi, output file: 26-Fe.LDA.fhi.UPF2
file type is FHI .cpi or .fhi format
Assuming abinit format. First line:
iron, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang 
(1992), 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 > 3s,2
Wavefunction # 2: label (e.g. 4s), occupancy > 4s,2
Wavefunction # 3: label (e.g. 4s), occupancy > 3p,6
Wavefunction # 4: label (e.g. 4s), occupancy > 3d,6
Pseudopotential successfully converted
WRITE_UPF_NEW

Program received signal SIGBUS: Access to an undefined portion of a 
memory object.

Backtrace for this error:
#0  0x7FD47E431E08
#1  0x7FD47E430F90
#2  0x7FD47D9454AF
#3  0x7FD47E50963F
#4  0x7FD47E50C154
#5  0x7FD47E50CD3E
#6  0x41700A in __xmltools_MOD_r2c at xmltools.f90:642
#7  0x418F92 in __xmltools_MOD_add_r_attr at xmltools.f90:214
#8  0x412F80 in write_pp_semilocal at write_upf_new.f90:482
#9  0x403F23 in MAIN__ at upfconv.f90:124
Bus error (core dumped)


with many thanks and best regards
Soumyadeep

On 19-12-2020 23:41, Paolo Giannozzi wrote:
> You find UPF files for FHI pseudopotentials here:
> 
> 
> https://www.quantum-espresso.org/pseudopotentials/fhi-pp-from-abinit-web-site
> The 6.5 version of the converter doesn't work, for reasons I ignore,
> but the latest version works.
> 
> Paolo
> 
> On Sat, Dec 19, 2020 at 8:58 AM Soumyadeep <soumyadeep at rrcat.gov.in>
> wrote:
> 
>> Dear All,
>> I am getting blank output file after converting a fhi PP to UPF
>> format. The output file after the completion of program is blank.
>> Please
>> help.
>> 
>> /home/soumyadeep/Downloads/QE/qe-6.5/upftools/fhi2upf.x
>> 26-Fe.LDA.fhi
>> 
>> Program FHI2UPF v.6.5 starts on 19Dec2020 at 13:13:24
>> 
>> 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);
>> 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     1 processors
>> 
>> MPI processes distributed on     1 nodes
>> Assuming abinit format. First line:
>> iron, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder
>> Perdew/Wang
>> (1992), 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 > 3s,2
>> Wavefunction # 2: label (e.g. 4s), occupancy > 4s,2
>> Wavefunction # 3: label (e.g. 4s), occupancy > 3p,6
>> Wavefunction # 4: label (e.g. 4s), occupancy > 3d,6
>> Pseudopotential successfully converted
>> Output PP file in UPF format :26-Fe.LDA.fhi.UPF
>> Pseudopotential successfully written
>> Please review the content of the PP_INFO fields
>> *** Please TEST BEFORE USING !!! ***
>> 
>> FHI2UPF      :      0.00s CPU   1m23.70s WALL
>> 
>> This run was terminated on:  13:14:48  19Dec2020
>> 
>> 
> =------------------------------------------------------------------------------=
>> JOB DONE.
>> 
> =------------------------------------------------------------------------------=
>> 
>> with many thanks best regards
>> Soumyadeep
>> -------------------------------------------------------------------
>> Soumyadeep Ghosh,
>> Senior Research Fellow,
>> Homi Bhabha National Institute (HBNI),
>> Raja Ramanna Centre for Advanced Technology, Indore, India-452013
>> Mob: (+91)9424664553
>> User Lab: 0731244-2580
>> Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
>> 
> -------------------------------------------------------------------_______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu [1])
>> 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 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
> Links:
> ------
> [1] http://www.max-centre.eu
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

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