[Pw_forum] DFT+U error

[Paolo Giannozzi]

I couldn't reproduce your problem (nor could I converge the scf,
even after 500 steps)

Paolo
On Fri, 2015-01-09 at 09:44 +0530, Pallavi Bothra wrote:
> Dear all,
> 
>               One more information is that the attached input file is
> running fine in the same system with 5.0.2 version but as you can see
> the calculation is very insufficient and if I try to modify little bit
> (improving the calculation), I end up with very similar "collective
> error".
> 
> 
> 
> Thanking you 
> 
> 
> Regards
> 
> Pallavi
> 
> 
> 
> On Thu, Jan 8, 2015 at 11:01 PM, Pallavi Bothra
> <pallavi.bothra43 at gmail.com> wrote:
>         Dear all,
>         
>                       The number of atoms is 28, not 24.  
>         
>         On Thu, Jan 8, 2015 at 10:58 PM, Pallavi Bothra
>         <pallavi.bothra43 at gmail.com> 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