[Pw_forum] Cholesky error in higher number of bands

[Sitangshu Bhattacharya]

Another point to add: Why you are using so many bands. Your region of
interest should be around the gap.

Regards,

On Mon, Apr 17, 2017 at 9:29 AM, Sitangshu Bhattacharya <
sitangshu at iiita.ac.in> wrote:

> Dear Kanak,
>
> Sometimes this error also gets generated when you launch parallel
> processing. Can you try shutting down the parallelism and re-run your QE
> structure? If the error disappear, then, you havn't possibly done the
> parallelism correctly. Are you using Open MPI?
> Sometime back this error popped out in my case, however it got removed
> after proper installation of openmpi.
> Hope this will work now!
>
> With regards,
>
> On Sun, Apr 16, 2017 at 6:16 PM, Kanak Datta <kanak at umich.edu> wrote:
>
>> Dear Dr. Bhattacharya
>>
>> I have tried cg diagonalization already. It did not work.
>>
>> Thanks
>> Kanak
>>
>> _______________________________________
>> Kanak Datta
>> Graduate Student
>> Electrical  Engineering and Computer Science
>> University of Michigan, Ann Arbor
>>
>> On Sun, Apr 16, 2017 at 8:24 AM, Sitangshu Bhattacharya <
>> sitangshu at iiita.ac.in> wrote:
>>
>>> Dear Kanak,
>>>
>>> This is a diagonalization error. My experience is this: You may switch
>>> from "david" to "cg" in your relax/scf/nscf QE file and try again. "cg" is
>>> most stable and robust.  You may also change the pseudo if this does'nt
>>> work. But this would hardly required.
>>>
>>> Regards,
>>> Sitangshu
>>>
>>> On Sun, Apr 16, 2017 at 5:06 PM, Kanak Datta <kanak at umich.edu> wrote:
>>>
>>>>
>>>> Dear researchers
>>>>
>>>> I want to perform GW calculation using Berkeley GW package. To begin
>>>> with, however, I need bands simulation with a large number of bands using
>>>> pw.x in QE. I am doing a calculation on hBN monolayer now. However, when I
>>>> use more than 1000 bands in bands simulation I get the following error:
>>>>
>>>>      Error in routine  cdiaghg (983):
>>>>       problems computing cholesky
>>>>
>>>> I have seen that the same error occurs for other materials when the
>>>> number of bands is very large. Has anyone faced this error before? I will
>>>> be very grateful if someone could suggest a way around this problem.
>>>>
>>>> Thanks in advance
>>>>
>>>> Kanak Datta
>>>> University of Michigan, Ann Arbor
>>>>
>>>>
>>>>
>>>>
>>>> _______________________________________
>>>> Kanak Datta
>>>> Graduate Student
>>>> Electrical  Engineering and Computer Science
>>>> University of Michigan, Ann Arbor
>>>>
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>>
>>> --
>>> **********************************************
>>> Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
>>> Assistant Professor,
>>> Room No. 2221, CC-1,
>>> Nanoscale Electro-Thermal Laboratory,
>>> Department of Electrical and Communication Engineering,
>>> Indian Institute of Information Technology-Allahabad
>>> Uttar Pradesh 211 012
>>> India
>>> Telephone: 91-532-2922000 Extn.: 2131
>>> Web-page: http://profile.iiita.ac.in/sitangshu/
>>> Institute: http://www.iiita.ac.in/
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> **********************************************
> Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
> Assistant Professor,
> Room No. 2221, CC-1,
> Nanoscale Electro-Thermal Laboratory,
> Department of Electrical and Communication Engineering,
> Indian Institute of Information Technology-Allahabad
> Uttar Pradesh 211 012
> India
> Telephone: 91-532-2922000 Extn.: 2131
> Web-page: http://profile.iiita.ac.in/sitangshu/
> Institute: http://www.iiita.ac.in/
>
>


-- 
**********************************************
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Nanoscale Electro-Thermal Laboratory,
Department of Electrical and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
India
Telephone: 91-532-2922000 Extn.: 2131
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
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