Downloads - Vasp TST Tools - Theory

DOWNLOADS

Tar files

Version: 3.1, Mar. 28, 2014 (compatible with vasp.5.3.x)

VTST Code: vtstcode.tar.gz
VTST Scripts: vtstscripts.tar.gz

NOTE: in v2.04 and later versions, an additional modification to main.F is required for the solid-state NEB.
Find and replace:

      CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
           LATT_CUR%A,LATT_CUR%B,IO%IU6)

with

      CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
           TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)

Older Versions: 2.04c, Mar. 27, 2013

VTST Code: vtstcode_v2.04c.tar.gz
VTST Scripts: vtstscripts_130410.tar.gz

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 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, and add the following objects before chain.o:

            bfgs.o dynmat.o  instanton.o  lbfgs.o sd.o   cg.o dimer.o bbm.o \
            fire.o lanczos.o neb.o  qm.o opt.o

The objects dynmat.o, neb.o, dimer.o, lanczos.o, and instanton.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

SVN

Developers: you need an account on theory.cm.utexas.edu and the commands

svn checkout svn+ssh://user@theory.cm.utexas.edu/svn/vtstcode
svn checkout svn+ssh://user@theory.cm.utexas.edu/svn/vtstscripts

More information can be found on our developers forum.