NEB with SOC

Message

tsemi · #1 Post by **tsemi** » Tue Feb 16, 2010 9:32 pm

Hello,

Is it possible to run a transition state calculation with spin-orbit-coupling?

I can get the endpoints optimized with SOC but am not quite sure how to include SOC in the NEB calculation. Maybe run the NEB like normal, then change the INCAR file to reflect an SOC calculation and rerun it?

Any ideas would be appreciated.
Thanks.

#2 Post by **admin** » Thu Feb 18, 2010 3:19 pm

I can see no objection to run a NEB with SOC, please simply use a appropriate INCAR file

tsemi · #3 Post by **tsemi** » Wed Feb 24, 2010 3:54 pm

Thank you.

I believe that SOC calcs require an CHGCAR and possibly a WAVECAR file from a previous SCF run.

Do I just use these files from one of the endpoint SCF runs?

Thank you.

boris · #4 Post by **boris** » Thu Feb 25, 2010 7:16 am

Hi

Provided the CHGCAR (or WAVECAR) file is located in the NEB subdirectory, you can use it to restart the calculation.

So you can first perform a non SOC NEB calculation, then once it is finished, restart from the CHGCAR file and adding the SOC.

Regards

tsemi · #5 Post by **tsemi** » Wed Jun 02, 2010 2:26 pm

Hi,
I have tried adding the usual SOC parameters to the INCAR file: ICHARG=11, LSORBIT=.TRUE., double the NBANDS, ISYM=0, turn off ISPIN, MAGMOM. But the SOC calc will not run.

I assume I need to leave the NEB parameters in the INCAR (IMAGES, etc). Have you made successful runs?

Thanks