Improve the speed of QS in cp2k

sungen... at gmail.com sungen... at gmail.com
Fri Jan 16 13:32:58 UTC 2015


Hello, evergyone 

   Could anyone give any generic comments on how to improve the DFT ( I 
mean the speed), 
   calculations in cp2k.

   I want to use the cp2k studying surfaces of metals or oxides.  I read 
the documents , and I can run the structure optimization successfully,
   But too many parameters for consideration.  I want to know if any 
parameter is the most important, and it's need carefully to be tested.

 Thanks !

Geng Sun
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