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

[Zeeshan Ahmad]

That worked, thanks Paolo.

Zeeshan

--
Zeeshan Ahmad
Postdoctoral Researcher
Pritzker School of Molecular Engineering
University of Chicago

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Re: [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  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
> 
> )
>
> 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  207.20  Pb_ONCV_PBE_FR-1.0.upf
> I  126.904000  I_ONCV_PBE-1.2.upf
> ATOMIC_POSITIONS crystal
> Pb  0.0  0.0  0.0
> I   0.3  0.7  0.26500
> I   0.7  0.4  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
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@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
___
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[QE-users] pseudopotential file reading error in 6.6a2-gpu

[Zeeshan Ahmad]

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 
)

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  207.20  Pb_ONCV_PBE_FR-1.0.upf
I  126.904000  I_ONCV_PBE-1.2.upf
ATOMIC_POSITIONS crystal
Pb  0.0  0.0  0.0
I   0.3  0.7  0.26500
I   0.7  0.4  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

___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users