Compiling VTST Tools with VASP-5.3.5


Taken from VTST.Tools Installation Guide

The VTST•Tools has a fortran component which can be linked into the VASP code as well as a collection of scripts. Its CINEB has some improvement compared to the NEB method

Step 1: Download the VTST Code

Download the VTST Code (vtstcode.tgz) at http://theory.cm.utexas.edu/vtsttools/download.html 

Step 2: Download the files in vtsttools/source into your vasp source directory.

In my situation, I put it in /home/user1/vasp.5.3.5_impi_neb/vasp.5.3/

$ tar -zxvf vtstcode.gz
$ cd vtstcode-173
$ cp *.* ..

(Replace the chain.F with the new one)

Step 3: Edit main.F in the source file

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)

Step 4: Edit the Makefile

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 \

Step 5: Change and compile the Makefile

Please follow Compiling VASP-5.2.12 with Intel MPI-5.0.3

References:

  1. VTST.Tools Installation Guide
  2. Compiling VASP-5.2.12 with Intel MPI-5.0.3
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