[QE-users] pseudopotential file reading error in 6.6a2-gpu

[Paolo Giannozzi]

 In file Pb_ONCV_PBE_FR-1.0.upf the "index" attribute of PP.BETA.N,
N=1,..,14, should be index='N'. Apparently format I1 was used to write the
index so when N > 10 the attribute has a funny value: index="*". Just edit
the file and replace * with the corresponding index.

Paolo

On Fri, Oct 23, 2020 at 3:12 AM Zeeshan Ahmad <azeeshan at uchicago.edu> wrote:

> Hi,
>
> I obtain the following error (only in the gpu version) when I change my
> ONCV pseudopotential to fully relativistic:
>
> FIO-F-225/list-directed read/internal file/lexical error-- unknown token
> type.
>  In source file xmltools.f90, at line number 107
>
> It seems to be due to the pseudopotential file reading error, similar to
> https://www.vasp.at/forum/viewtopic.php?t=330
>
> The pseudopotentials are SG15 ONCV downloaded from
> http://www.quantum-simulation.org/potentials/sg15_oncv/
> (sg15_oncv_upf_2020-02-06.tar.gz
> <http://www.quantum-simulation.org/potentials/sg15_oncv/sg15_oncv_upf_2020-02-06.tar.gz>
> )
>
> The input file which gives the error is:
> (works fine for me when Pb_ONCV_PBE_FR-1.0.upf is replaced with
> Pb_ONCV_PBE-1.2.upf)
>
> &CONTROL
>                        title = '9009114.cif'
>                  calculation = 'scf'
>                 restart_mode = 'from_scratch'
>                       outdir = 'scf'
>                   pseudo_dir = './'
>                       prefix = '9009114'
>                      disk_io = 'none'
>                        nstep = 400
>  /
>  &SYSTEM
>                        ibrav = 4
>                    celldm(1) =    8.60770253529410
>                    celldm(3) =    1.53172338090011
>                          nat = 3
>                         ntyp = 2
>                      ecutwfc = 70
>  /
>  &ELECTRONS
>             electron_maxstep = 200
>                     conv_thr = 1.0D-10
>                  mixing_beta = 0.7
>              diagonalization = 'david'
>  /
>
> ATOMIC_SPECIES
>    Pb  207.2000000000  Pb_ONCV_PBE_FR-1.0.upf
>     I  126.9040000000  I_ONCV_PBE-1.2.upf
> ATOMIC_POSITIONS crystal
> Pb      0.00000  0.00000  0.00000
> I       0.33333  0.66667  0.26500
> I       0.66667  0.33334  0.73500
> K_POINTS automatic
> 8  8  6   0 0 0
>
>
> Thanks,
> Zeeshan
>
>
>
>
> --
> Zeeshan Ahmad
> Postdoctoral Researcher
> Pritzker School of Molecular Engineering
> University of Chicago
>
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-- 
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
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