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!
Illegal division error while using dymmatrix.pl
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Illegal division error while using dymmatrix.pl
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Re: Illegal division error while using dymmatrix.pl
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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Re: Illegal division error while using dymmatrix.pl
Dear Dr. Graeme,
It works wonderfully! Thank you very much for your prompt support!
Best regards,
It works wonderfully! Thank you very much for your prompt support!
Best regards,