Problem in interpolation using nebmake.pl

Vasp transition state theory tools

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mbhatt541
Posts: 4
Joined: Thu Mar 23, 2017 5:20 am

Problem in interpolation using nebmake.pl

Post by mbhatt541 » Mon May 21, 2018 2:03 am

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

graeme
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Joined: Tue Apr 26, 2005 4:25 am
Location: University of Texas at Austin
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Re: Problem in interpolation using nebmake.pl

Post by graeme » Mon May 21, 2018 2:51 am

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.

mbhatt541
Posts: 4
Joined: Thu Mar 23, 2017 5:20 am

Re: Problem in interpolation using nebmake.pl

Post by mbhatt541 » Sun May 27, 2018 11:49 am

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

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