[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




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