[Pw_forum] DFT+U error

[Pallavi Bothra]

Dear all,
              I am attaching the make.sys file (named it as make_sys due to
security reason).
Please have a look and comment whether there is any problem in compilation
due to which memory leakage is occurring.

Awaiting for your reply

Thanks a lot

Regards
Pallavi

On Fri, Jan 9, 2015 at 4:45 PM, Pallavi Bothra <pallavi.bothra43 at gmail.com>
wrote:

> 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
>>>>>>
>>>>>
>>>>>
>>>>
>>>
>>
>
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