[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200515/67c94476/attachment.htm>
More information about the CP2K-user
mailing list