[CPMD-list] optimization
Natasa Mateljevic
natasa.mateljevic at yale.edu
Mon Nov 11 17:41:54 CET 2002
Dear List,
also in regards to the input I sent in the previous email, my gradients
after geometry optimization are very high, can I fix this?
ATOM COORDINATES GRADIENTS
1 C 2.6450 0.0082 -0.3823 0.839E-04 -0.296E-02 0.127E-02
2 C 0.3187 1.3301 -0.3272 -0.442E-02 0.150E-01 -0.254E-02
3 C 4.9720 4.0392 -0.1920 -0.564E-02 -0.406E-02 0.224E-02
4 C 2.6099 5.3931 -0.1871 0.131E-01 -0.774E-02 0.432E-02
5 C 7.2745 -0.0028 -0.0307 0.761E-02 0.779E-02 0.129E-02
6 C 4.9701 1.3417 -0.0277 -0.568E-02 0.730E-02 -0.153E-02
7 C 9.6155 4.0602 -0.4744 -0.771E-02 -0.194E-01 -0.186E-02
8 C 7.2834 5.3668 -0.5257 0.203E-02 0.402E-02 0.273E-03
9 O 1.1205 3.9494 6.6119 0.737E-03 0.213E-03 -0.195E-02
Thanks,
Natasa
More information about the CPMD-list
mailing list