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Illegal division error while using

Posted: Sun Aug 09, 2020 12:57 pm
by celintesvara
I am attempting to perform a vibrational analysis on my system, which is a huge organic molecule (DMMP) adsorbed on a TiO2(110) oxide. However after the calculation was done, while extracting the frequencies using, I encountered an error stating:
Building Hessian matrix
Illegal division by zero at /home/ctesvara/vtstscripts/ line 170.
I am trying to figure out where did I went wrong in my calculations. I ruled out the possibility of my VASP not being linked with vtst. Here I attachedmy OUTCAR. I greatly appreciate any advice I can get!

Re: Illegal division error while using

Posted: Mon Aug 10, 2020 3:42 am
by graeme
This is our fault. There is a format change in how the atomic masses are written to the OUTCAR file. The attached script should work for your vasp.5.4 output. I will revise our script to autodetect the format and automatically read the appropriate format. For now, here is a working script.

Re: Illegal division error while using

Posted: Tue Aug 11, 2020 5:27 am
by celintesvara
Dear Dr. Graeme,

It works wonderfully! Thank you very much for your prompt support!

Best regards,