Why does the energy increase with the CUTOFF and REL_CUTOFF increases?
Jingyun Ye
jingyu... at gmail.com
Thu Mar 3 15:24:45 UTC 2016
Hi, all
Is there anything wrong with my input? The results looks wired. The energy
increases with the cutoff and rel_cutoff increases.
rel_cutoff ev
cutoff 30 40 50 60
300 -29578.432902300500 -29578.399159283300 -29578.398302912000
-29578.397241072300
350 -29578.227875777000 -29578.222463593800 -29578.226837753600
-29578.227605089900
400 -29578.238083660700 -29578.227586907200 -29578.227387661600
-29578.221229653600
450 -29578.165548334700 -29578.154977170300 -29578.152711011900
-29578.154695241800
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