[Pw_forum] Problem with running CP

[Amos Leffler]

Dear Somesh,
       Thanks for your reply.  I did add the card cell parameters.
However, noted something interesting.  The following was written in
the co.cp.start.out;file
    " from cell_base_init  error #          1
     cell parameter in alat without celldm(1)"      .
I thought that if you used ibrav = 0, you dont need the celldm( ) values.
Also my run did not give the output that you sent me which shows that
everything below EOF was ignored.  I ve no idea why this is the case.
                                                                Amos Leffler
                                                                unaffiliated

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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>
>
>
> --
> 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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