Search found 7 matches

by dft_imr2
Wed Dec 09, 2015 6:44 am
Forum: VTSTTools
Topic: How should I find the different saddle poin
Replies: 0
Views: 21822

How should I find the different saddle poin

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 ...
by dft_imr2
Sat Oct 31, 2015 2:49 am
Forum: VTSTTools
Topic: Is Solid-state dimer method available?
Replies: 10
Views: 17603

Re: Is Solid-state dimer method available?

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

This attachment is my calculation .
by dft_imr2
Thu Oct 29, 2015 3:23 am
Forum: VTSTTools
Topic: Is Solid-state dimer method available?
Replies: 10
Views: 17603

Re: Is Solid-state dimer method available?

[quote="graeme"]If you post your calculation I can debug it.[/quote]
Thank you for your help.
[attachment=0]Ti_reorientation.rar[/attachment]
by dft_imr2
Wed Oct 28, 2015 6:26 am
Forum: VTSTTools
Topic: Is Solid-state dimer method available?
Replies: 10
Views: 17603

Re: Is Solid-state dimer method available?

[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...
by dft_imr2
Mon Oct 12, 2015 3:03 am
Forum: VTSTTools
Topic: Is Solid-state dimer method available?
Replies: 10
Views: 17603

Re: Is Solid-state dimer method available?

Thank you for your help again
by dft_imr2
Mon Oct 12, 2015 1:35 am
Forum: VTSTTools
Topic: Is Solid-state dimer method available?
Replies: 10
Views: 17603

Re: Is Solid-state dimer method available?

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 ?
by dft_imr2
Sun Oct 11, 2015 12:39 pm
Forum: VTSTTools
Topic: Is Solid-state dimer method available?
Replies: 10
Views: 17603

Is Solid-state dimer method available?

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.