restarting from an already optimized structure
Sharma SRK Chaitanya Yamijala
sharma... at gmail.com
Sat Mar 8 06:02:18 UTC 2014
Dear CP2K users and members,
While performing calculations with CP2K I have noticed the below:
If I restart a calculation with an already optimized structure (by
supplying all the restart files, using DFT-QUICKSTEP), I found that CP2K
takes many optimization steps (at least 50 or so) to converge to the same
minimum (and sometimes it happened to reach higher energy than the already
reached minimum). I have two questions in this regard
(a) Is it because of the "non-variational"-ness of the GPW method ?
(b) If answer is YES for (a), then, what should I consider as a perfect way
if I want to perform single-point calculations, for example, if I want to
get LUMOs or Tot. Density of an already optimized structure etc.
Thanking you,
Sincerely,
Chaitanya Sharma.
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