[Pw_forum] cpmd cannot reach the electronic ground state

[DONG Juncai]

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,
Dong

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


> -----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.