UT theoretical chemistry code forum

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!

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

It looks like you have 90 atoms in your DISPLACECAR and only 87 in your POSCAR.

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.