[CP2K:9590] SCF_GUESS

[hut... at chem.uzh.ch]

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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Xiaoming Wang 
Sent by: cp... at googlegroups.com
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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