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I have a problem with NEB, the VTST were properly installed with our binary and I tested it for the primitive FAPbCl3 cell, I rotated the FA successfully using the VTST nebmake.pl tool; however, when I tried to recreate the same exact calculation for 2x2x2 supercell it does not work. I tried to make my own, spherical interpolation steps by using the ASE package and programming the rotation to happen in discrete steps, that did not work either. What happens during the calculation is that the FA in question simply "explodes" inside its cell. Please help, files attached, this configuration worked fine for the primitive.
The POTCAR isn't attached but they're all according to the materials project standards: i.e. standard except for Pb which is Pb_d.

Could you please attach the INCAR files as well as the OUTCAR with the primitive and supercell runs?

henrique_miranda wrote: ↑Tue Mar 03, 2020 10:03 am Could you please attach the INCAR files as well as the OUTCAR with the primitive and supercell runs?

Our computer is down currently , I will send the OUTCAR of the failed runs and successful OUTCAR/POSCAR/INCAR of primitive in a few days.

Hi, sorry that it took me a while to get back to this. I zipped up the INCAR as well as the halfway point of rotation for both runs, you can see in the OUTCAR file that for the 2x2x2 supercell the geometries of the organic groups fall apart, I am not sure why that is , I checked to make sure the POTCARs are right so I dont think its the wrong potentials.

Hi, any ideas on what the issue is?