Illegal division error while using dymmatrix.pl

Vasp transition state theory tools

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celintesvara
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Joined: Sat Aug 08, 2020 3:09 am

Illegal division error while using dymmatrix.pl

Post 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 dymmatrix.pl, I encountered an error stating:
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Building Hessian matrix
Illegal division by zero at /home/ctesvara/vtstscripts/dymmatrix.pl line 170.
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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!
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dimer-results.rar
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graeme
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Re: Illegal division error while using dymmatrix.pl

Post 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.
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dymmatrix_v5.4.pl.gz
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celintesvara
Posts: 2
Joined: Sat Aug 08, 2020 3:09 am

Re: Illegal division error while using dymmatrix.pl

Post by celintesvara »

Dear Dr. Graeme,

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

Best regards,
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