[Pw_forum] UPF PAW with Atompaw

[hichem bouderba]

Hi,

I have a PAW generated with Atompaw and when used with pw.x the code stops
at :

    Parallel version (MPI), running on     1 processors

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Waiting for input...

With the following error :

########################################################################################################################
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_scan_attr (iotk_attr.spp:439)
# CVS Revision: 1.21
# Attribute size does not match
attr=
size=1
########################################################################################################################

here is the atompaw input ( just an example to reproduce the error):

 Ge 32
 GGA-PBE
 4 4 3 0 0 0
 4 1 2
 0 0 0
 c
 c
 c
 v
 c
 c
 v
 v
 2
 2.25
 y
 0.5
 n
 y
 3
 n
 y
 0.6
 n
 vanderbilt
 3 2
 2.25
 2.25
 2.25
 2.25
 2.25
 2.25
 3
 default
 0

this is Ge dataset with 3d electrons in the valence.
if I keep the 3d electrons in the core the error disappears. the atompaw
input is:
 Ge 32
 GGA-PBE
 4 4 3 0 0 0
 4 1 2
 0 0 0
 c
 c
 c
 v
 c
 c
 v
 c
 1
 2.25
 y
 0.5
 n
 y
 3
 n
 vanderbilt
 3 2
 2.25
 2.25
 2.25
 2.25
 3
 default
 0

it seems that there is a problem at the level of the data translation to the
UPF format in the atompaw code.
thank you for your help.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110512/a7a29e57/attachment.html>