[QE-users] iotk cannot read Li PPs

[ruben soria martinez]

Hi Mauricio,

Which version of QE are you using?

I have found the same problem with paw pseudopotentials 
(H.pbe-kjpaw_psl.1.0.0.UPF, N.pbe-n-kjpaw_psl.1.0.0.UPF and  
O.pbe-n-kjpaw_psl.1.0.0.UPF) using versions prior to 6.3.

With the version 6.3 this pseudos the simulation runs. With the others I 
had the same error. I changed the pseudo to H.pbe-kjpaw_psl.0.1.UPF to 
check and I found that the simulations ended without problem. I don't 
know exactly why the last version of pseudos doesn't work in previous 
versions of espresso.

Cheers

Rubén


On 11/04/2019 13:24, Mauricio Rincón Bonilla wrote:
>
> Hi!
> I'm relatively new to QE, but have been able to run small systems 
> without any problem so far. However, I'm having issues with all of the 
> Lithium PPs from the PS library. For some reason, the iotk routine is 
> unable to correctly read these PP, and always ends with the error message:
>
> # ERROR IN: iotk_scan_begin (iotk_scan.f90:182)
> # CVS Revision: 1.23Â
> # FROM IOTK LIBRARY, VERSION 1.2.0
> # CVS Revision: 1.23Â
> # CVS Revision: 1.23Â
> # UNRECOVERABLE ERROR (ierr=-1)
> # Tag not found
> # Tag not found
> # Tag not found
> # CVS Revision: 1.23Â
> namel=PP_GIPAW_CORE_ORBITALS
>
> This is for a simple vc-relax calculation for Li2O. I see the Oxygen 
> PP is read correctly, but when the Li PP is going to be read 
> (regardless of which one I choose), this error comes up. Here's a 
> sample input file:
>
> &control
>   calculation  = 'vc-relax'
> Â  restart_mode = 'from_scratch'
>   prefix       = 'Li2O'
>   pseudo_dir   = '/home/espresso/pseudo'
>   outdir       = '.'
>   wf_collect   = .true.
>   tprnfor      = .true.
>   tstress      = .true.
> /
>
> &system
> Â  nat =Â  Â  Â 12
> Â  ntyp =Â  Â  Â 2
> Â  ibrav =Â  Â  0
>   ecutwfc     = 40
>   ecutrho     = 320
> Â  occupations = 'smearing'
>   smearing    = 'gauss'
>   degauss     =  0.001
> /
>
> &electrons  Li      4.06230615    4.06230615   1.35410205
>
> K_POINTS automatic
> Â 3 3 3Â  Â 0 0 0
>
>   diagonalization = 'david'
> Â  electron_maxstep = 100
>   conv_thr_init   =   1.0e-3
>   conv_thr        =   1.0e-6
> /
>
> &IONS
> Â  Â ion_dynamics = 'bfgs' ,
> /
>
> &CELL
> Â  Â cell_dynamics = 'bfgs' ,
> Â  Â press = 500.00
> /
>
> ATOMIC_SPECIES
> OÂ  15.9994Â O.pbe-n-kjpaw_psl.1.0.0.UPF
> Li  6.44       Li.pbe-s-kjpaw_psl.1.0.0.UPF
>
> CELL_PARAMETERS (Angstrom)
> Â  Â  5.41640820Â  Â 0.00000000Â  Â  0.00000000
> Â  Â  0.00000000Â  Â 5.41640820Â  Â  0.00000000
> Â  Â  0.00000000Â  Â 0.00000000Â  Â  5.41640820
>
>
> ATOMIC_POSITIONS (Angstrom)
> Â  Â OÂ  Â  Â Â 2.70820410Â  Â  2.70820410Â  Â  0.00000000
> Â  Â OÂ  Â  Â Â 2.70820410Â  Â  0.00000000Â  Â  2.70820410
> Â  Â OÂ  Â  Â Â 0.00000000Â  Â  2.70820410Â  Â  2.70820410
> Â  Â OÂ  Â  Â Â 0.00000000Â  Â  0.00000000Â  Â  0.00000000
>    Li     4.06230615    1.35410205    4.06230615
>    Li     1.35410205    1.35410205    4.06230615
>    Li     1.35410205    4.06230615    1.35410205
>    Li     4.06230615    4.06230615    4.06230615
>    Li     4.06230615    1.35410205    1.35410205
>    Li     1.35410205    1.35410205    1.35410205
>    Li     1.35410205    4.06230615    4.06230615
>    Li     4.06230615    4.06230615    1.35410205
>
> K_POINTS automatic
> Â 3 3 3Â  Â 0 0 0
>
> Thanks!!
>
> Cheers,
> Mauricio
>
>
> -- 
> Mauricio Rincon Bonilla
> Postdoc Fellow
> *BCAM - *Basque Center for Applied Mathematics
> Alameda de Mazarredo, 14
> E-48009 Bilbao, Basque Country - Spain
> Tel. +34 946 567 842
> mrincon at bcamath.org <mailto:mrincon at bcamath.org> | 
> www.bcamath.org/mrincon <http://www.bcamath.org/mrincon>
> */
> /*
> */(/*/matematika mugaz bestalde*)*/
>
>
>
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-- 
Rubén Soria Martinez

PhD Student

Insitut de Physique et Chimie des Matériaux de Strasbourg (IPCMS).

23 Rue du Loess
STRASBOURG
67034 France

TEL: +33 (0) 769289329

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