UT theoretical chemistry code forum

Dear admin,

After creating a DISPLACECAR and running a dynamic matrix calculation, when I attempt to run dymmatrix.pl I get the following message:

"Math::MatrixReal::new()number of rows must be integer > 0 at .../dymmatrix.pl line 190"

The scripts are in a common directory, and I've been able to successfully use the scripts to run NEB and Dimer calculations. I've attached the OUTCAR and DISPLACECAR files, and I will be happy to provide anything else that could help.

Best regards,

You should set NSW = DOF+1 = 5*3+1 = 16. That is, three force calls for each free atom and one at the equilibrium geometry. With missing forces, the zeros in your Hessian matrix is giving the error.

I reran the calculation using the correct value for NSW and received the same error message. I've attached the folder with the files obtained after running the vfin.pl script after completing the dynamical matrix calculation.

I see the problem: our dymmatrix.pl script is confused by the .002 values in your DISPLACECAR file. Changes these to 0.002 should correct the problem.
I'll update the scripts to fix this issue.