Tar files

• VTST Code: vtstcode.tar.gz
• VTST Scripts: vtstscripts.tar.gz
• Bader: bader.tar.gz

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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.

Anonymous (read only): set the variable

setenv CVSROOT :pserver:anonymous@theory.cm.utexas.edu:/Groups/cvs

or log in with the command:

cvs -d :pserver:anonymous@theory.cm.utexas.edu:/Groups/cvs login

using the password anonymous.

More information can be found on our developers forum.

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Building the VTST code into VASP

The code for the NEB, dimer, Lanczos, and dynamical matrix methods 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 four other files in the package, neb.F, dynmat.F, dimer.F, and lanczos.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

  tet.o  hamil.o  steep.o  dynmat.o  neb.o  dimer.o  lanczos.o 

The objects dynmat.o, neb.o, dimer.o, and lanczos.o must be in the SOURCE list before chain.o appears. 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

http://theory.cm.utexas.edu/vtsttools/downloads/

 

应该有个neb.f文件

 

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