next up previous contents
Next: XMOL.DAT Up: Output Files Previous: Output Files   Contents

FRCOUT

The FRCOUT file contains a list of the position of each atom and the force acting on each atom. Also included are the total energy, the electric field and what is the last thing?
                 -40.4671784448     3 Energy and Symbol NCALC
           0.00000000           0.00000000           0.00000000   6   6
   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
           1.19574100           1.19574100           1.19574100   1   1
  -0.568992931161E-04  -0.568992931161E-04  -0.568992931161E-04  <--- MAX-FORCE
   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00
The first line list the total energy and the number of the calculation as listed in the SYMBOL file. following this is two lines for each atom in the order that the atoms are listed in the SYMBOL file. The first line lists the atoms position, and the second the force acting on the atom. The atom on which the largest force is acting is indicated. After all the atoms are listed, the final two lines are for the electric field and ?

Kevin Brake 2004-03-23