[CP2K:9590] SCF_GUESS

[Xiaoming Wang]

Thanks!

On Friday, October 27, 2017 at 4:32:51 AM UTC-4, jgh wrote:
>
> Hi 
>
> SCF_GUESS (RESTART/ATOMIC) is just for the very first guess, 
> meaning the first SCF iteration in the first step of a MD. 
>
> For initial guesses within one calculation (one MD step to the 
> next) you have to use 
>
> FORCE_EVAL / DFT / QS / EXTRAPOLATION  xxxxx 
>
> In any case, if the final result depends on any of these 
> choices, you have another problem, e.g. your convergence criteria 
> is not strict enough, or one calculation did not converge within the 
> given number of steps etc. 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Xiaoming Wang 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 10/26/2017 05:28AM 
> Subject: [CP2K:9590] SCF_GUESS 
>
> Dear all, 
> For BAND, OPT or MD calculations, one usually sets SCF_GUESS to RESTART, 
> which will use the WFN of the previous step as a initial guess. This will 
> usually accelerate the convergence of the SCF loops. However, The result is 
> different from that with SCF_GUESS sed to ATOMIC. I am confused why the 
> final results depend on the initial guess of the wfn. 
> Best,Xiaoming 
>
>
>
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