Dear Amos,<br><br>I tried running your file ( one you attached with this mail) ................ and get the error : <br>=------------------------------------------------------------------------------=<br><br> CP: variable-cell Car-Parrinello molecular dynamics<br>
using norm-conserving and ultrasoft Vanderbilt pseudopotentials<br><br> Version: 4.0.3 - Fri Jun 5 13:34:25 CEST 2009 <br> Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car,<br>
Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti,<br> Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others<br><br>=------------------------------------------------------------------------------=<br>
<br> This run was started on: 23: 3:55 9Jun2009 <br><br> Serial Build<br>Warning: card EOF ignored<br>Warning: card $ECHO " RUNNING THE CALCULATION WITH FIXED IONS...\C" ignored<br>Warning: card $CP_COMMAND < <a href="http://CO.CP.START.IN">CO.CP.START.IN</a> > CO.CP.START.OUT ignored<br>
Warning: card CHECK_FAILURE $? ignored<br>Warning: card $ECHO " DONE" ignored<br>Warning: card CAT > <a href="http://CO.CP.RESTART.IN">CO.CP.RESTART.IN</a> << EOF ignored<br>Warning: card &CONTROL ignored<br>
Warning: card CALCULATION='CP', ignored<br>Warning: card RESTART_MODE='FROM_SCRATCH', ignored<br>Warning: card NSTEP=50, IPRINT=50, ISAVE=50, ignored<br>Warning: card DT=15.0, ignored<br>Warning: card NDR=91, NDW=92, ignored<br>
Warning: card PSEUDO_DIR='$PSEUDO_DIR/', ignored<br>Warning: card OUTDIR='$TMP_DIR/', ignored<br>Warning: card / ignored<br>Warning: card &SYSTEM ignored<br>Warning: card IBRAV = 0, ignored<br>
Warning: card NAT = 28, ignored<br>Warning: card NTYP = 2, ignored<br>Warning: card ECUTWFC = 24.D0, ignored<br>Warning: card ECUTRHO = 144.D0, ignored<br>Warning: card NR1B=16, NR2B=16, NR3B=16, ignored<br>
Warning: card QCUTZ=150., Q2SIGMA=2.0, ECFIXED=16.0, ignored<br>Warning: card / ignored<br>Warning: card &ELECTRONS ignored<br>Warning: card ELECTRON_DYNAMICS='DAMP', ELECTRON_DAMPING=0.2, ignored<br>Warning: card EMASS=700., EMASS_CUTOFF=3., ignored<br>
Warning: card &IONS ignored<br>Warning: card ION_DYNAMICS='NONE', ignored<br>Warning: card ION_RADIUS(1) = 1.0, ION_RADIUS(2) =1.0, ignored<br>Warning: card / ignored<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from card_cell_parameters : error # 2<br> two occurrences<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br>2<br><br>I think its because with ibrav = 0, you need to add the card cell_parameters. <br>
<br>Did you tried that ????<br><br>Somesh<br><br><br><div class="gmail_quote">On Tue, Jun 9, 2009 at 10:34 PM, Amos Leffler <span dir="ltr"><<a href="mailto:amosleffler@gmail.com">amosleffler@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Dear forum,<br>
I have been trying to run the attached file which is based on<br>
that in Example18. The flle in Example18 runs properly but my<br>
modified version does not. I have noted the information in the "Users<br>
Guide" , p28ff. If I leave out the EOF entries after each of the<br>
"Atomic Positions" the entire file reads in but no output is<br>
generated. Adding the EOF after the first Atomic_Positions, the output<br>
stops with the message "running the calculation with fixed ions...\c"<br>
. Is there more detailed information on using CP either in espresso<br>
itself or elsewhere?<br>
Thanks for your help.<br>
<font color="#888888"><br>
Amos Leffler<br>
</font><br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br></blockquote></div><br><br clear="all"><br>-- <br>Somesh Kr. Bhattacharya<br>Post Doctoral Fellow<br>Room No. 263,<br>Leonardo Building,<br>The Abdus Salam International Centre for Theoretical Physics<br>Strada Costiera, 11<br>
I-34014 Trieste<br>Italy<br>Phone: +39-040-2240399<br>