on berry6 (opteron 280) and berry8 (core2 quad)
SCF converges when DIIS error is below 1.0E-08
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -3361.2591633686 5.79E-02
2 -3751.3667331414 1.40E-01
3 -3753.7216460829 1.38E-01
4 -3729.9708610746 1.51E-01
5 -3356.8584124714 1.99E-01
6 -2360.4516761724 2.65E-01
7 -1906.3181437427 2.91E-01
8 -1865.0400872828 2.92E-01
9 -1836.4085108264 2.92E-01
0 comments:
Post a Comment