[Pw_forum] Problem with running CP

[Somesh Kumar Bhattacharya]

Dear Amos,

I tried running your file ( one you attached with this mail)
................ and get the error :
=------------------------------------------------------------------------------=

     CP: variable-cell Car-Parrinello molecular dynamics
     using norm-conserving and ultrasoft Vanderbilt pseudopotentials

     Version: 4.0.3 - Fri Jun 5 13:34:25 CEST 2009
     Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car,
       Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti,
       Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others

=------------------------------------------------------------------------------=

   This run was started on:  23: 3:55   9Jun2009

   Serial Build
Warning: card EOF ignored
Warning: card $ECHO "  RUNNING THE CALCULATION WITH FIXED IONS...\C" ignored
Warning: card $CP_COMMAND < CO.CP.START.IN > CO.CP.START.OUT ignored
Warning: card CHECK_FAILURE $? ignored
Warning: card $ECHO " DONE" ignored
Warning: card CAT > CO.CP.RESTART.IN << EOF ignored
Warning: card &CONTROL ignored
Warning: card     CALCULATION='CP', ignored
Warning: card     RESTART_MODE='FROM_SCRATCH', ignored
Warning: card     NSTEP=50, IPRINT=50, ISAVE=50, ignored
Warning: card     DT=15.0, ignored
Warning: card     NDR=91, NDW=92, ignored
Warning: card     PSEUDO_DIR='$PSEUDO_DIR/', ignored
Warning: card     OUTDIR='$TMP_DIR/', ignored
Warning: card  / ignored
Warning: card &SYSTEM ignored
Warning: card   IBRAV     = 0, ignored
Warning: card   NAT       = 28, ignored
Warning: card   NTYP      = 2, ignored
Warning: card   ECUTWFC   = 24.D0, ignored
Warning: card   ECUTRHO   = 144.D0, ignored
Warning: card   NR1B=16, NR2B=16, NR3B=16, ignored
Warning: card   QCUTZ=150., Q2SIGMA=2.0, ECFIXED=16.0, ignored
Warning: card / ignored
Warning: card &ELECTRONS ignored
Warning: card   ELECTRON_DYNAMICS='DAMP', ELECTRON_DAMPING=0.2, ignored
Warning: card   EMASS=700., EMASS_CUTOFF=3., ignored
Warning: card &IONS ignored
Warning: card   ION_DYNAMICS='NONE', ignored
Warning: card   ION_RADIUS(1) = 1.0, ION_RADIUS(2) =1.0, ignored
Warning: card / ignored

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  card_cell_parameters  : error #         2
      two occurrences
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
2

I think its because with ibrav = 0, you need to add the card
cell_parameters.

Did you tried that ????

Somesh


On Tue, Jun 9, 2009 at 10:34 PM, Amos Leffler <amosleffler at gmail.com> wrote:

> Dear forum,
>        I have been trying to run the attached file which is based on
> that in Example18.  The flle in Example18 runs properly but my
> modified version does not.  I have noted the information in the "Users
> Guide" , p28ff.  If  I leave out the EOF entries after each of the
> "Atomic Positions" the entire file reads in but no output is
> generated. Adding the EOF after the first Atomic_Positions, the output
> stops with the message "running the calculation with fixed ions...\c"
> .  Is there more detailed information on using CP either in espresso
> itself or elsewhere?
>        Thanks for your help.
>
>    Amos Leffler
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
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
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