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:
please make a video on how to install VTST code.
LikeLike