[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
More information about the CPMD-list
mailing list