Installing the VTST Transition State Tools
Procedure
- Use PuTTY to log in to the server as the root user.
- Upload the VTSTcode installation package to the directory where the VASP is installed.
- Run the following commands to decompress the VTST installation package:
cd /path/to/VASP tar -xzvf vtstcode-179.tgz
- Run the following command to back up the chain.F file in the src directory of the VASP installation package:
cp vasp-5.4.4/src/chain.F / vasp-5.4.4/src/chain.F_bak
- Run the following command to copy files in the vtstcode-179 directory to the src directory:
cp vtstconde-179/* vasp-5.4.4/src/
- Run the following commands to modify the src/main.F file:
- Run the following command to edit the case file:
vi vasp-5.4.4/src/main.F
- Press i to enter the insert mode. Pay attention to the content in bold in line 3147.Before the modification:
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, & LATT_CUR%A,LATT_CUR%B,IO%IU6)
After the modification:
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, & TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)
- Press Esc, type :wq!, and press Enter to save the file and exit.
- Run the following command to edit the case file:
- Run the following command to modify the compilation configuration file:
- Open the compilation configuration file.
vi vasp-5.4.4/src/.objects
- Press i to enter the insert mode and add the following content between line 71 and line 72:
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 \
Ensure that no space exists after a backslash (\). Replace spaces at the beginning of a line with tabs.
- Press Esc, type :wq!, and press Enter to save the file and exit.
- Open the compilation configuration file.
- See 6 to perform compilation and installation.
make all
Parent topic: (Optional) Extended Installation