[QE-users] Hydrogen PP

[valadez at ift.uni-hannover.de]

Hi Paolo,

 

thank you for your kind and fast answer. Here is my code for the calculation
of Hydrogen:

 

&control

calculation='vc-relax'

restart_mode='from_scratch'

pseudo_dir = '../Pseudo/' ,

prefix = 'H2',

forc_conv_thr=1.8d-5,

/

&system

ibrav=1,

celldm(1)=18.89,

nat=2,

ntyp=1,

ecutwfc = 40.0,

ecutrho = 480.0,

occupations = 'smearing'

degauss = 0.00735,

smearing = 'marzari-vanderbilt',

/

&electrons

mixing_beta = 0.7,

conv_thr = 1.0d-8,

/

&ions

  ion_dynamics='bfgs'

  bfgs_ndim = 3,

/

&cell

  cell_dynamics='bfgs',

/

ATOMIC_SPECIES

H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS (crystal)

H             0.46293100         0.50000000         0.50000000

H             0.53706900         0.50000000         0.50000000

K_POINTS automatic

1 1 1 0 0 0

 

which encounters the error 

 

), my calculations encounters the following error:



############################################################################
############################################

# FROM IOTK LIBRARY, VERSION 1.2.0

# UNRECOVERABLE ERROR (ierr=-1)

# ERROR IN: iotk_scan_begin (iotk_scan.f90:182)

# CVS Revision: 1.23

# Tag not found

namel=PP_GIPAW_CORE_ORBITALS

############################################################################
####################################




Thank you again!

 

Gerardo

 

 

 

Dr.–Ing. Gerardo Valadez Huerta

 

Leibniz Universität Hannover

Institut für Thermodynamik

Callinstraße 36

D-30167 Hannover

 

 <mailto:valadez at ift.uni-hannover.de> valadez at ift.uni-hannover.de

 <http://www.ift.uni-hannover.de/> www.ift.uni-hannover.de

 



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