[Pw_forum] prob with cppp.x in QE-4.2.1

[Somesh Kumar Bhattacharya]

Hi All,

Am facing a problem with the cppp.x. in version QE-4.2.1 installed in cineca
sp6.

I have a negatively charged system n(H2O) + excess electron.

After electronic minimization, when I tried to calculate the spin charge
density with cppp.x, am getting the following error :
   task #        13
     from  cppp  : error #         1
      IONS not found in data-file.xml

My input file for cppp.x is :
&INPUTPP
  prefix = 'h2o-EE',
  fileout = 'chg-spin-elec',
  output = 'xsf',
  outdir = './',
  lcharge = .TRUE.
  ndr = 52,
  charge_density = 'spin',
  atomic_number(1) = 8, atomic_number(2) = 1,
/


Can anybody tell me what is the source of the problem?

Regards

Somesh
-----------------------------------------------------------
Somesh Kr. Bhattacharya
Post Doctoral Fellow
Room No. 263,
Leonardo Building,
The Abdus Salam International Centre for Theoretical Physics
Strada Costiera, 11
I-34014 Trieste
Italy
Phone: +39-040-2240399
http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/
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