large water system calculation with cp2k

Samuel Andermatt samuel.a... at student.ethz.ch
Fri Sep 16 11:23:45 CEST 2016


OPTION 1 (more stable):
delete PURIFICATION_METHOD TRS4
OPTION 2 (probably better performance):
delete curvy_steps section
add MIXING_FRACTION 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF.html#list_MIXING_FRACTION> 
0.2

I would try both out and see which one can converge and which is faster.
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