[Pw_forum] scf convergence for 1-d insulator

[Ankit]

Thanks a lot Paolo. It helped a lot.

Thanks,
Ankit Jain


On 04/10/2014 05:12 PM, Paolo Giannozzi wrote:
> Quick test with a small gaussian broadening and 40 bands.
> I also used Gamma (faster and less memory used) and 50 Ry
> cutoff (100 is a lot), mixing_mode='plain' ('local-TF' takes
> a lot of time in an exxagerately large cell like yours). It
> converges in a few minutes on a laptop.
>
> P.
>   
> On Thu, 2014-04-10 at 11:33 -0400, Ankit wrote:
>> Hello all,
>>
>> I am trying to do scf calculations on 1-D polymer chain, but my scf
>> calculations are converging. I have tried varying the mixing_beta and
>> mixing_mode as suggested on many of the pw forum. I am wondering if
>> someone have any insight on what I am doing wrong.
>>
>> I am attaching my pw.in and pw.out files. Also I am attaching snapshot
>> of my molecule as generated by XCrySden.
>>
>> Thanks a lot,
>>
>> Ankit Jain
>>
>> PhD candidate
>> IIT Indore,
>> Indore
>> India
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>
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