Tar files
Building the VTST code into VASP
The code for the NEB, dimer, Lanczos, and dynamical matrix methods, as well as the
steepest descent, force-based conjugate gradient, quick-min, lbfgs, bfgs, and fire
optimizers are contained
in a single package which interfaces to VASP through the chain.F file.
To install, download the package vtstcode.tar.gz
into your vasp source directory. The file chain.F is replaced, so back up the old
version. There are eleven other files in the package, neb.F, dynmat.F, dimer.F, lanczos.F,
sd.F, cg.F, qm.F, lbfgs.F, bfgs.F, fire.F, and opt.F.
To build the code, the VASP makefile needs to be changed. Find the variable SOURCE, which defines
which objects will be built. Replace the line
tet.o hamil.o steep.o \
with the lines
tet.o hamil.o steep.o dimer.o dynmat.o neb.o lanczos.o \
sd.o cg.o qm.o lbfgs.o bfgs.o fire.o opt.o \
The objects dynmat.o, neb.o, dimer.o, and lanczos.o must be in the SOURCE list before
chain.o appears. The optimizer objects, sd.o, cg.o, qm.o, lbfgs.o, bfgs.o, and fire.o
must appear before the optimizer driver opt.o. Nothing else needs to be done.
This code will not change the working
of any other part of vasp. This code will only be run if IMAGES is set in the INCAR file,
or if ICHAIN is set, to specify which method should be run.
- ICHAIN=0: Nudged elastic band (default)
- ICHAIN=1: Dynamical matrix
- ICHAIN=2: Dimer
- ICHAIN=3: Lanczos
CVS
Developers: you need an account on theory.cm.utexas.edu,
and the following variables set:
setenv CVS_RSH ssh
setenv CVSROOT :ext:user@theory.cm.utexas.edu:/Groups/cvs
The projects vtstcodes and vtstscripts can then be checked out and changes committed.
More information can be found on our developers
forum.
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