[Pw_forum] scf convergence for 1-d insulator

Paolo Giannozzi paolo.giannozzi at uniud.it
Thu Apr 10 21:01:30 CEST 2014

Insulator or not, add a small broadening: it often helps
reaching convergence


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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Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222 

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