Search found 10 matches

by anirudhnk2
Wed Feb 14, 2024 12:27 am
Forum: VTSTTools
Topic: Cores for NEB
Replies: 2
Views: 45836

Re: Cores for NEB

Thank you for your reply.
by anirudhnk2
Tue Feb 13, 2024 9:50 pm
Forum: VTSTTools
Topic: Cores for NEB
Replies: 2
Views: 45836

Cores for NEB

Hello,

Does an NEB job need all cores to be run on different nodes? Or can it run on a single node? Since the supercomputer that I work with prefers all the work to not be distributed....
by anirudhnk2
Thu Feb 01, 2024 12:06 am
Forum: VTSTTools
Topic: Error compiling vtstcode 6.4 for VASP 6.4.1
Replies: 8
Views: 95764

Re: Error compiling vtstcode 6.4 for VASP 6.4.1

Ah I see. Thank you Professor, it works now!
by anirudhnk2
Tue Jan 30, 2024 10:45 pm
Forum: VTSTTools
Topic: Error compiling vtstcode 6.4 for VASP 6.4.1
Replies: 8
Views: 95764

Re: Error compiling vtstcode 6.4 for VASP 6.4.1

Thank you Professor for your quick reply. I am attaching the three files (.objects, main.F and makefile) for your reference.

Thank you for your time.
by anirudhnk2
Tue Jan 30, 2024 7:40 pm
Forum: VTSTTools
Topic: Error compiling vtstcode 6.4 for VASP 6.4.1
Replies: 8
Views: 95764

Re: Error compiling vtstcode 6.4 for VASP 6.4.1

Hello Prof. Henkelman,

Would you have any suggestions on this? Thank you.
by anirudhnk2
Mon Jan 29, 2024 10:04 pm
Forum: VTSTTools
Topic: Error compiling vtstcode 6.4 for VASP 6.4.1
Replies: 8
Views: 95764

Re: Error compiling vtstcode 6.4 for VASP 6.4.1

Hello Prof. Henkelman,

Sorry for the delayed response.

I did try again, editing the .objects and makefile as mentioned in the instructions. But i still get the same error.
by anirudhnk2
Tue Nov 21, 2023 5:53 pm
Forum: VTSTTools
Topic: Error compiling vtstcode 6.4 for VASP 6.4.1
Replies: 8
Views: 95764

Error compiling vtstcode 6.4 for VASP 6.4.1

Hello, I followed the instructions to build the vtst code into vasp https://theory.cm.utexas.edu/vtsttools/installation.html However I end up with an error: make[2]: *** No rule to make target 'bfgs.f90', needed by 'depend'. Stop. make[1]: *** [makefile:150: dependencies] Error 2 Could you please ...
by anirudhnk2
Mon Oct 23, 2023 8:29 pm
Forum: VTSTTools
Topic: Downloading vtst scripts
Replies: 2
Views: 43044

Re: Downloading vtst scripts

Oh got it. Thank you professor.
by anirudhnk2
Mon Oct 23, 2023 12:36 am
Forum: VTSTTools
Topic: Downloading vtst scripts
Replies: 2
Views: 43044

Downloading vtst scripts

Hello,

I am not able to download the vtst scripts from the website. The link doesnt seem to open/download anything. Also, what version of the vtst code should i use with vASP 6.4.1 and 6.4.2?

Thanks.
by anirudhnk2
Sun Oct 08, 2023 5:44 pm
Forum: VTSTTools
Topic: Negative energy. barrier
Replies: 3
Views: 55327

Negative energy. barrier

Hello,

What does it mean when all the intermediate images are having negative energy and thus the barrier is also negative? what should be done in this case?

Thank you.