[Pw_forum] Error:too many bands are not converged

[idoldog]

Dear Paolo Giannozzi and other PWSCF users,

I make a mistake by mixing up the parameters mixing_beta and mixing_ndim because i didn't mention mixing_deta while lan haiping did. I take the parameter mixing_ndim for granted. I apologize to you.

However, I have solved the problem now. One can get different results by changing the parameters of nbnd, mixing_beta, K-point, ecutrho and ecutwfc, even the method of diago, these don't eradicate the problem.  By learning the source code, I find this might a problem of another kind of convergence.

All best.


------------------				 
李飞

 

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2009-03-18

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发件人：Paolo Giannozzi
发送日期：2009-03-18 01:35:59
收件人：PWSCF Forum
抄送：
主题：Re: [Pw_forum] Error:too many bands are not converged

idoldog wrote:

> i can get a successful calculation using a large mixing_beta=16 but for mixing_beta=8 it failed.

really? mixing_beta typically is between 0.1 and 0.7

> i always meet a situation that jobs still run but it didn't output informations 
> and modify the data in out directory (just like endless loops) when i use david 
> diagonalization. that might be caused by poor resources. for cg diagonalization, 
> everything is OK. 

please provide a test job

-- 
Paolo Giannozzi, Democritos and University of Udine, Italy
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