[CPMD-list] (no subject)

Xudong Tang knba713 at hotmail.com
Fri Apr 29 22:19:32 CEST 2005


Hello,

I got a question about Geometry Optimization.  I want to find out the force 
on each atom.  Is the last column in the following output refering to the 
component of forces in Z direction?  If so, what is the unit of these 
forces?  "minus" means +Z direction, am I right?

   ATOM          COORDINATES            GRADIENTS (-FORCES)
   1 Pt   0.0000  0.0000  0.0000   0.000E+00  0.000E+00  2.653E-02
   2 Pt   5.2515  0.0000  0.0000   0.000E+00  0.000E+00  2.653E-02
   3 Pt 10.5031  0.0000  0.0000   0.000E+00  0.000E+00  2.653E-02
   ...   ...  ...  ...  ...  ...  ...  ...  ...  ...  ...  ...  ...  ...  
...  ...  ...  ...  ...
  25 Pt -2.6258 10.6119  8.1812   0.000E+00  0.000E+00 -1.519E-02
  26 Pt  2.6258 10.6119  8.1812   0.000E+00  0.000E+00 -1.519E-02
  27 Pt  7.8773 10.6119  8.1812   0.000E+00  0.000E+00 -1.519E-02
****************************************************************
*** TOTAL STEP NR.   140           GEOMETRY STEP NR.     10  ***
*** GNMAX=  1.518746E-02 [3.55E-02]     ETOT=   -709.687796  ***
*** GNORM=  7.739246E-03               DETOT=    -6.802E-03  ***
*** CNSTR=  0.000000E+00                TCPU=       6430.99  ***
****************************************************************

Thanks.

Xudong





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