UT theoretical chemistry code forum

Dear Prof. Graeme

I want to research the solid-solid phase transitions use the Solid-state dimer method. Is it available in VTST tool?

Thank you for all your help.

Yes, it is implemented in the tstcode that can be linked into vasp. It is also in the tsase package which is a python extension of the atomic simulation environment, for which there are many calculators including lammps and a variety of DFT packages.

Dear Prof. Graeme

Thank you for your help.
Do I need to make some Settings to make the Solid-state dimer method work？

set LNEBCELL = .TRUE.

For a changing cell, use LNEBCELL=TRUE. And then，the SSNEB and SS-dimer method all need to set IOPT=3？ Am I free to choice the optimizer ？

you can choose the optimizer

Thank you for your help again

[quote="graeme"]Yes, it is implemented in the tstcode that can be linked into vasp. It is also in the tsase package which is a python extension of the atomic simulation environment, for which there are many calculators including lammps and a variety of DFT packages.[/quote]

Dear Prof. Graeme
I used the Solid-state dimer method to calculate solid-solid phase transitions， but I find that the lattice vector was not change when use LNEBCELL=TRUE.

This is my INCAR

ISYM= 0
SYSTEM= Ti
ISTART= 0
ICHARG= 2
ISMEAR= 1
SIGMA= 0.2
EDIFF = 1.00E-04
EDIFFG = -0.02
PREC = Medium
LWAVE = .FALSE.
LCHARG = .FALSE.
ENCUT = 450.000000
IBRION = 3
NSW = 1000
ISPIN = 1
NELM = 100
NBANDS= 96
IMAGES = 3
SPRING = -5
LCLIMB = .TRUE.
LNEBCELL = .TRUE.
IOPT = 3
MAXMOVE = 0.05
POTIM= 0
ISIF= 3
GGA= PE
LREAL= Auto
IALGO= 48
LPLANE = .TRUE.
NPAR = 2
LSCALU = .FALSE.
NSIM = 4

If you post your calculation I can debug it.

[quote="graeme"]If you post your calculation I can debug it.[/quote]
Thank you for your help.
[attachment=0]Ti_reorientation.rar[/attachment]

[quote="graeme"]If you post your calculation I can debug it.[/quote]

This attachment is my calculation .