restarting from an already optimized structure

Sharma SRK Chaitanya Yamijala sharma... at
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,
Chaitanya Sharma.
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