Is Solid-state dimer method available?

[dft_imr2]

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.

[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.

[dft_imr]

Dear Prof. Graeme

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

[graeme]

set LNEBCELL = .TRUE.

[dft_imr2]

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 ？

[graeme]

you can choose the optimizer

[dft_imr2]

Thank you for your help again

[dft_imr2]

[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

[graeme]

If you post your calculation I can debug it.

[dft_imr2]

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

[dft_imr2]

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

This attachment is my calculation .