UT theoretical chemistry code forum

Dear all: I use the SSdimer method to find the different concerted mechanism ，and there are some different message in the DIMCAR between the dimer and ssdimer ? If I want to find the different concerted mechanism, how should I do? Use the same POSCAR and MODECAR ,that is enough? or I need to change ...

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

This attachment is my calculation .

[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"]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. Grae...

Thank you for your help again

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 ？

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.