[Pw_forum] DFT+U error

[Pallavi Bothra]

Dear all,
              The error is only coming while considering DFT+U. Otherwise
(taking account dipole), it is running absolutely fine.

Thanks a lot

Regards
Pallavi

On Fri, Jan 9, 2015 at 9:44 AM, Pallavi Bothra <pallavi.bothra43 at gmail.com>
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
>>>>>
>>>>
>>>>
>>>
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150109/088120c0/attachment.html>