[Pw_forum] Pw_forum Digest, Vol 37, Issue 69

[Padmaja Patnaik]

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 <eyvaz_isaev at yahoo.com>
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 <padmaja_patnaik at yahoo.co.uk>
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 



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