Search found 4 matches

by mbhatt541
Wed Aug 08, 2018 6:55 am
Forum: VTSTTools
Topic: Is my neb calculations ok?
Replies: 1
Views: 8466

Is my neb calculations ok?

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 = 0.01 N...
by mbhatt541
Wed May 30, 2018 1:27 am
Forum: VTSTTools
Topic: effective mass calculation using band structure
Replies: 1
Views: 8892

effective mass calculation using band structure

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? Coul...
by mbhatt541
Sun May 27, 2018 11:49 am
Forum: VTSTTools
Topic: Problem in interpolation using nebmake.pl
Replies: 3
Views: 13471

Re: Problem in interpolation using nebmake.pl

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? Coul...
by mbhatt541
Mon May 21, 2018 2:03 am
Forum: VTSTTools
Topic: Problem in interpolation using nebmake.pl
Replies: 3
Views: 13471

Problem in interpolation using nebmake.pl

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/j...