UT theoretical chemistry code forum

That's right -- I copied the CENTCAR -> POSCAR and NEWMODECAR -> MODECAR.

Unfortunately I can't readily give you a tar.gz copy of the run due to certain restrictions on the cluster I used. I'll attempt to replicate the error on another machine and send the files as soon as possible.

Thanks,

Nir

Let me correct that: I plan to switch to IOPT=3 (quick min).

Hi Graeme et al.,

I'm having a strange issue with restarting my dimer calculation. The system is Au3 on a rutile TiO2 (110) surface. I'm using IOPT=2 with its default parameters, the default parameters for the dimer calculation, as well as EDIFF = 1E-7, EDIFFG = -1E-3, LREAL = F, ISYM = 0. Also, I ...

Hi,

I've been using the CI-NEB framework in VASP to compute the MEP for Au atoms diffusing on the TiO2 rutile (110) surface. Atoms below a couple of layers below the surface are frozen at their bulk positions. I would now like to use the dynamical matrix code to compute the vibrational modes for ...