mkForces.rb

mkForces.rb reads DISP, SPOSCAR and vasprun.xml's, and prints text in FORCES format to standard output (STDOUT). It realizes the number of calculated force sets from the number of lines in DISP file. The order of displacements written in DISP file have to correspond to the order of vaspruns.xml's . The default displacement coefficient, which is multiplied by each element of a displacement written in DISP file, is 0.01 Å. If you set -a, -b or -c option in mkDisp.rb step, you have to specify same option in this step, too. The order of displacements is automatically sorted so that the displacements belonging to the same atom are assembled. This order is mandatory in FORCES format.

usage

	mkForces.rb [OPTION] [DISP] [SPOSCAR] [vasprun.xml ...]

option

-a, -b, -c

Displacement introducing to POSCAR file for each direction (Å)

-z

Zero point forces are subtracted from forces induced by a displacement.

example

	mkForces.rb -a 0.02 -b 0.02 -c 0.02 -z vasprun.xml \
	DISP SPOSCAR vasprun.xml-*