[Pw_forum] DFT+U error

[Pallavi Bothra]

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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