Dear Sir Thanks for your reply. Here are the output file messages. Ekample11: ? from cdiaghg : error #??????? 15 ???? diagonalization (ZHEGV*) failed ????? stopping ...
Example12:? total cpu time spent up to now is????? 2.33 secs ???? WARNING: integrated charge=??? 16.99946705, expected=??? 16.00000000 ???? from electrons : error #???????? 1 ???? charge is wrong ???? stopping ... Another problem coming to picture is whever i am doing calculations for big size super cell its stopping with the following message. 7feb343d5000-7feb345d4000 ---p 00080000 08:05 229576???????????????????? /lib/libm-2.7.so 7feb345d4000-7feb345d6000 rwxp 0007f000 08:05 229576???????????????????? /lib/libm-2.7.so 7feb345d6000-7feb345f3000 r-xp 00000000 08:05 229569???????????????????? /lib/ld-2.7.so 7feb3461d000-7feb347dc000 rwxp 7feb3461d000 00:00 0 7feb347f0000-7feb347f3000 rwxp 7feb347f0000 00:00 0 7feb347f3000-7feb347f5000 rwxp 0001d000 08:05 229569???????????????????? /lib/ld-2.7.so 7fff220a8000-7fff220ee000 rwxp 7ffffffb9000 00:00 0????????????????????? [stack] 7fff221e4000-7fff221e6000 r-xp 7fff221e4000 00:00 0????????????????????? [vdso] ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0????????????????? [vsyscall] Aborted 2 ?done ? running PDOS calculation for Ni...2 ?done Please suggest what can I do? regards Padmaja Patnaik Research Scholar Dept of Physics IIT Bombay Mumbai, India Message: 2 Date: Fri, 30 Jul 2010 11:16:40 -0700 (PDT) From: Eyvaz Isaev <[email protected]> Subject: Re: [Pw_forum] error in running examples To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: <678276.13413.qm at web65701.mail.ac4.yahoo.com> Content-Type: text/plain; charset="us-ascii" Dear Padmaja, It is hard to conclude anything based on your message. Can you please have a look at your output files for the failed runs and see what is the error message? Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: Padmaja Patnaik <[email protected]> To: pw_forum at pwscf.org Sent: Fri, July 30, 2010 8:03:58 PM Subject: [Pw_forum] error in running examples Dear all I am trying to run espresso on a 64 bit parallel machine, four processors, with Ubuntu-8.04. Few of the examples are not running successfully, like example 11, 12 and 13. It stops automatically giving the following error message. --------------------------------------------------------------------------------- cleaning /home/padmaja/tmp... done ? running self-consistent calculation for Al atom...2 Error condition encountered during test: exit status = 2 Aborting --------------------------------------------------------------------------------- ? ? ? ? ? ??? I have tried with different version of the code like, 4.0.3, 4.0.5, 4.1.1, 4.1.3 and 4.2.1. No error in the configure and make all messages. Please suggest. Regards Padmaja Patnaik Research Scholar Dept of Physics IIT Bombay Mumbai, India ________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 37, Issue 69 **************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100803/f15abd8e/attachment.htm
