How to use the script?

Vasp transition state theory tools

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lemon
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Joined: Wed Oct 17, 2018 2:08 am

How to use the script?

Post by lemon »

I'm a beginner of vasp and vsts, so maybe I meet some simple problem but I can't solve it.
I unzip the vtstscripts.gzip in a directory, and put POSTCAR00, POSCAR07 together, and type 'nebmake.pl POSCAR00 POSCAR07 6' in Xshell, the result is '-bash: nebmake.pl: command not found'. So it's failed. How can I get the intermediate images?
Thanks for any help!
graeme
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Re: How to use the script?

Post by graeme »

Download the script into a directory and put the directory in your path. Then you can run the script from anywhere.
lemon
Posts: 3
Joined: Wed Oct 17, 2018 2:08 am

Re: How to use the script?

Post by lemon »

[quote=graeme post_id=10857 time=1539778815 user_id=2]
Download the script into a directory and put the directory in your path. Then you can run the script from anywhere.
[/quote]
Thanks for answer, but I am not familiar with linux, so could you tell me how to put the directory in my path?
I write this line 'export vtstscritpsPATH='me/vasp/vtstscripts:$vtstscritps'' in .bashrc, is it right?
I unzip that file and put it on 'me/vasp/vtstscripts'.
graeme
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Re: How to use the script?

Post by graeme »

try:

export PATH = me/vasp/vtstscripts:$PATH

If you need more help with these kinds of issues, see if there is someone in your lab who has some basic linux experience.
lemon
Posts: 3
Joined: Wed Oct 17, 2018 2:08 am

Re: How to use the script?

Post by lemon »

Thank you, I have done it successfully.
But it gives warning that "WARNING: BASIS VECTORS ARE NOT THE SAME "
Since POSCAR00 AND POSCAR07 is structure after optimizing, the basis is usually different, so is it matter?
graeme
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Re: How to use the script?

Post by graeme »

Start by relaxing both the initial and final states with the same cell shape.

It is possible to do NEB calculation in which the cell changes shape (the solid-state NEB), but it is more difficult to understand the energy barriers. As a beginner, start simple.
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