UT theoretical chemistry code forum

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/jin/mdb/OER-re/NEB/110/0/neb /usr/local/lib64/perl5 /usr/local/share/perl5 /usr/lib64/perl5/vendor_perl /usr/share/perl5/vendor_perl /usr/lib64/perl5 /usr/share/perl5 .) at ./nebmake.pl line 8.
BEGIN failed--compilation aborted at ./nebmake.pl line 8.

Could you please help me in this matter? How can I resolve this problem in our case?

Sincerely,
Mahesh Bhatt
Postdoc
SungKyunKwan University
Korea

You need to download all of the vtstscripts into a single directory and add it to your bin. You can run the scripts from that location and they will be able to find each other.

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? Could you please suggest any other software?

Sincerely
Mahesh Bhatt
SKKU, Korea

Hi Mahesh,
Unfortunately we do not have scripts for calculating effective masses. You really need the curvature of the bands to do this. Try looking into a code like phonopy to calculate the full band structures. That should give you the information that you need to calculate the effective masses of carriers.
Graeme