[Pw_forum] Problem with running CP

[Amos Leffler]

Dear Somesh,
      Axel told me why you got the output that you did.  I just tried
the first potion of the file corrected but it still wont run. It is
attached so you can see if there is any obvious error.
                                                            Amos Leffler

On Tue, Jun 9, 2009 at 2:11 PM, Somesh Kumar
Bhattacharya<somesh.kb at gmail.com> wrote:
> 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
>>
>> _______________________________________________
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>> Pw_forum at pwscf.org
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>>
>
>
>
> --
> 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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>
>
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