UT theoretical chemistry code forum

Hello everybody,

I'm learning how to do neb calculations and I decided to do neb calculations for OER in BiVO4 (001) surface and first reaction: H2O = OH + e

I Wonder if someone could help me in this topic.

I use the incar as:
# NEB parameter
ICHAIN =0
IMAGES = 3
SPRING = -5
IBRION =3
POTIM = 0 ...

Hello Prof. Henkelman,

Thank you very much for your kind support.

Could you please help me to give some idea to calculate the effective masses of holes and electrons from band structures of BiVO4 (001) and BiVO4 (110) surfaces? Do we have any script to calculate the effective mass in VTSTTools ...

Hello Prof. Henkelman,

Thank you very much for your kind support.

Could you please help me to give some idea to calculate the effective masses of holes and electrons from band structures of BiVO4 (001) and BiVO4 (110) surfaces? Do we have any script to calculate the effective mass in VTSTTools ...

Hello Prof. Henkelman and others

I want to make NEB calculations. In first step, I use modemake.pl POSCAR1 POSCAR2, it did work well. In next step, I want to create OUTCAR folders using nebmake.pl POSCAR1 POSCAR2 3, but I got the following message

Can't locate Vasp.pm in @INC (@INC contains: /home ...