[Pw_forum] cpmd cannot reach the electronic ground state

DONG Juncai dongjc at ihep.ac.cn
Mon Jan 7 07:54:30 CET 2013

Dear Prof. Giannozzi,

I tried to path my 5.0.2 version, but it still doesn't work for me.

First, to follow the method mentioned in general user_guide, I test
"make plumed", (make plumed unpacks PLUMED, patches several routines in PW/, CPV/ and clib/, recompiles PWscf and CP with PLUMED support). Error repeats.

Second, I search the ”diff” file for 5.0.2 version on http://www.qe-forge.org. But I couldn't find a copy.

Third, I compile my 5.0.2 version with different libraries (BLAS, LAPACK, and FFTW) on PC and cluster. Error repeats.

Is there anything I overlook? Where can I download the patch files? Could you send me a copy patch of 5.0.2 version or the its URL link?

You kind help is appreciated.

Thanks in advance,

Juncai Dong
PhD. Candidate
Beijing Synchrotron Radiation Facility (BSRF)
Institute of High Energy Physics
Chinese Academy of Sciences

> -----原始邮件-----
> 发件人: "Paolo Giannozzi" <giannozz at democritos.it>
> 发送时间: 2013年1月7日 星期一
> 收件人: "PWSCF Forum" <pw_forum at pwscf.org>
> 抄送: 
> 主题: Re: [Pw_forum] cpmd cannot reach the electronic ground state
> On Jan 6, 2013, at 9:52 , DONG Juncai wrote:
> > I have carried out cpmd calculation with cp.x on a Ge diamond- 
> > structured 2x1x1 supercell. However, it seems like that it is  
> > impossible to reach the electronic ground state.
> it works for me. You need to apply the patch to the 5.0.2 version,  
> though.

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