[Pw_forum] Cholesky error in higher number of bands

[Kanak Datta]

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
>>
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>> Pw_forum mailing list
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>>
>
>
>
> --
> **********************************************
> 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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