Illegal division by 0 with dymmatrix_v5.4.pl

Vasp transition state theory tools

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kra268
Posts: 11
Joined: Fri Sep 25, 2020 3:41 pm

Illegal division by 0 with dymmatrix_v5.4.pl

Post by kra268 »

Hello Graeme!

I am trying to extract the freq from the dynamical matrix calculation using the dymmatrix.pl script. I got an error "Illegal division by zero at /*/dymmatrix.pl at line 170". I saw on the forum that this was addressed before with a new v5.4 script. I used that script too and got a similar error at line 169. The first script was working for other calculations and I have not changed anything in terms of setting up the calculation. It would be great if you could take a look and guide me in the right direction. I have attached the files below. Thank you for your time!
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CH3CHCOOH_CH3CHCO.tar.gz
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kai
Posts: 55
Joined: Sun Oct 31, 2010 11:01 pm

Re: Illegal division by 0 with dymmatrix_v5.4.pl

Post by kai »

vasp 5.4 changes the format, and you need to specify mass

add one line anywhere in OUTCAR (at the front):
POMASS = xxx; ZVAL =
POMASS = xxx; ZVAL =
POMASS = xxx; ZVAL =
.....
before use the scripts and have fun
graeme
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Posts: 1999
Joined: Tue Apr 26, 2005 4:25 am
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Re: Illegal division by 0 with dymmatrix_v5.4.pl

Post by graeme »

It looks like you have 90 atoms in your DISPLACECAR and only 87 in your POSCAR.
kra268
Posts: 11
Joined: Fri Sep 25, 2020 3:41 pm

Re: Illegal division by 0 with dymmatrix_v5.4.pl

Post by kra268 »

Oh! That's a terrible mistake. Looks like I forgot to copy the TS to POSCAR! Thank you so much for identifying that. I will be more careful from now on.
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