[CP2K-user] GEO_OPT a molecular is 10000 time longer then gaussian

Yingchun Zhang zhangyin... at 126.com
Fri May 15 18:18:21 UTC 2020


Hi Linfeng,

use a smaller EPS_DEFAULT;
MAX_SCF 1000 in your SCF section is too large, usually 50 works well; it's 
okay you may not get SCF converged at the first several steps;

both can improve the efficiency based on your input; you should upload your 
output to get more help.

Best
Yingchun
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