<div><br>hi amos,</div>
<div> </div>
<div>you should try running each job seperately. i assume you are perhaps in the begining stage of using QE.</div>
<div> </div>
<div>please do one job at a time instead of running running it as a set of jobs using some script.</div>
<div> </div>
<div>anyway, am attaching a simple input file for you ............ try running it with suitable modifications what ever you want ...........</div>
<div> </div>
<div>Axel,</div>
<div> </div>
<div>you are right ... i didn't run it as a shell script ........................</div>
<div> </div>
<div>so may be i came up with such errors ......................................</div>
<div> </div>
<div class="gmail_quote">On Thu, Jun 11, 2009 at 10:53 PM, Amos Leffler <span dir="ltr"><<a href="mailto:amosleffler@gmail.com" target="_blank">amosleffler@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear Somesh,<br> Thanks for your reply. I did add the card cell parameters.<br>However, noted something interesting. The following was written in<br>
the co.cp.start.out;file<br> " from cell_base_init error # 1<br> cell parameter in alat without celldm(1)" .<br>I thought that if you used ibrav = 0, you dont need the celldm( ) values.<br>Also my run did not give the output that you sent me which shows that<br>
everything below EOF was ignored. I ve no idea why this is the case.<br><font color="#888888"> Amos Leffler<br> unaffiliated<br>
</font>
<div>
<div></div>
<div><br>On Tue, Jun 9, 2009 at 2:11 PM, Somesh Kumar<br>Bhattacharya<<a href="mailto:somesh.kb@gmail.com" target="_blank">somesh.kb@gmail.com</a>> wrote:<br>> Dear Amos,<br>><br>> I tried running your file ( one you attached with this mail)<br>
> ................ 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/" target="_blank">CO.CP.START.IN</a> > CO.CP.START.OUT ignored<br>
> Warning: card CHECK_FAILURE $? ignored<br>> Warning: card $ECHO " DONE" ignored<br>> Warning: card CAT > <a href="http://co.cp.restart.in/" target="_blank">CO.CP.RESTART.IN</a> << EOF ignored<br>
> Warning: card &CONTROL ignored<br>> Warning: card CALCULATION='CP', ignored<br>> Warning: card RESTART_MODE='FROM_SCRATCH', ignored<br>> Warning: card NSTEP=50, IPRINT=50, ISAVE=50, ignored<br>
> Warning: card DT=15.0, ignored<br>> Warning: card NDR=91, NDW=92, ignored<br>> Warning: card PSEUDO_DIR='$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<br>
> cell_parameters.<br>><br>> Did you tried that ????<br>><br>> Somesh<br>><br>><br>> On Tue, Jun 9, 2009 at 10:34 PM, Amos Leffler <<a href="mailto:amosleffler@gmail.com" target="_blank">amosleffler@gmail.com</a>> wrote:<br>
>><br>>> 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>
>><br>>> Amos Leffler<br>>><br>>> _______________________________________________<br>>> Pw_forum mailing list<br>>> <a href="mailto:Pw_forum@pwscf.org" target="_blank">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>><br>><br>><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>
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</div></div></blockquote></div><br><br clear="all">
<div></div><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>