[Pw_forum] DFT+U error

[Pallavi Bothra]

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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