[QE-users] (no subject)

[Mauricio Rincón Bonilla]

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: 1.23
# FROM IOTK LIBRARY, VERSION 1.2.0
# CVS Revision: 1.23
# CVS Revision: 1.23
# UNRECOVERABLE ERROR (ierr=-1)
# Tag not found
# Tag not found
# Tag not found
# CVS Revision: 1.23
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
mrincon at bcamath.org | www.bcamath.org/mrincon

*(**matematika mugaz bestalde)*
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