Re: [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'
  restart_mode = 'from_scratch'
  prefix       = 'Li2O'
  pseudo_dir   = '/home/espresso/pseudo'
  outdir       = '.'
  wf_collect   = .true.
  tprnfor      = .true.
  tstress      = .true.
/

&system
  nat =     12
  ntyp =     2
  ibrav =    0
  ecutwfc     = 40
  ecutrho     = 320
  occupations = 'smearing'
  smearing    = 'gauss'
  degauss     =  0.001
/

&electrons  Li      4.06230615    4.06230615   1.35410205

K_POINTS automatic
 3 3 3   0 0 0

  diagonalization = 'david'
  electron_maxstep = 100
  conv_thr_init   =   1.0e-3
  conv_thr        =   1.0e-6
/

&IONS
   ion_dynamics = 'bfgs' ,
/

&CELL
   cell_dynamics = 'bfgs' ,
   press = 500.00
/

ATOMIC_SPECIES
O  15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF
Li  6.44       Li.pbe-s-kjpaw_psl.1.0.0.UPF

CELL_PARAMETERS (Angstrom)
    5.41640820   0.00000000    0.00000000
    0.00000000   5.41640820    0.00000000
    0.00000000   0.00000000    5.41640820


ATOMIC_POSITIONS (Angstrom)
   O      2.70820410    2.70820410    0.00000000
   O      2.70820410    0.00000000    2.70820410
   O      0.00000000    2.70820410    2.70820410
   O      0.00000000    0.00000000    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
 3 3 3   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
mrin...@bcamath.org <mailto:mrin...@bcamath.org> | 
www.bcamath.org/mrincon <http://www.bcamath.org/mrincon>
*/
/*
*/(/*/matematika mugaz bestalde*)*/



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Rubén Soria Martinez

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