[Pw_forum] DFT+U error

[Paolo Giannozzi]

The only reason I can think of that may explain the observed behavior,
other than the usual one reported at the end of this page:
http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide/node19.html
is a memory leak, either in the code or in libraries. You still haven't
answered a quite precise question: is it happening only with DFT+U and
electric fields, or also with one of the two, or none of the two?

By the way, you should try a newer version, rather than an older one

P.

On Thu, 2015-01-08 at 22:58 +0530, Pallavi Bothra wrote:
> Dear all,
> 
>               One more thing, I am even trying with 4 layers slab
> (contains 24 atoms) instead of previous 8 layered one (contains 56
> atoms) and also have considered all the available pseudopotentials but
> nothing helps. 
> 
> Input file for 4 layers is attached.
> 
> Please if someone has any clue, help.
> 
> 
> Regards
> 
> Pallavi 
> 
> 
> On Thu, Jan 8, 2015 at 10:40 PM, Pallavi Bothra
> <pallavi.bothra43 at gmail.com> wrote:
>         Dear all, 
>         
>                      I got the similar problem posted in forum
>         previously also
>         (http://qe-forge.org/pipermail/pw_forum/2014-September/105267.html).
>         
>         But I did not find any clue from this. 
>         
>         
>         Thanks a lot
>         
>         
>         Regards
>         
>         Pallavi 
>         
>         
>         On Thu, Jan 8, 2015 at 8:27 PM, Pallavi Bothra
>         <pallavi.bothra43 at gmail.com> wrote:
>                 Dear all,
>                 
>                               I am trying to run DFT+U calculation on
>                 Co3O4 using 5.0.2 version (Input and out files are
>                 attached). 
>                 
>                 I tried with different machines, different processors
>                 (16, 32, 64, 128), but the error is quite consistent.
>                 One more thing which I did not mention in my last
>                 mail, the job ran for 44 iterations finely (so I guess
>                 there is no error in input file). Please see the
>                 output file.
>                 
>                 Even I tried with 4.3.2 version but no luck. 
>                 
>                 I will be really grateful if someone tells me whether
>                 this is compilation error or anything else.
>                 
>                 
>                 Thanks in advance
>                 
>                 
>                 Regards
>                 
>                 Pallavi
>                 
>         
>         
> 
> 
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222