UT theoretical chemistry code forum

In my opinion, we need 1/(2*pi) and a square root of the value because we evaluated the determinant of the dynamical matrix.

Am I right?

The script, dymprefactor.pl says after doing 'dymprefactor <minimum eigen values> <transition eigen values>', "The prefactor for this system (in units of inverse cm) is ..."

Is the unit right?

I wan to make sure that my understanding is correct.

I looked through the perl script, which makes the dynamical matrix and concluded that I can use different displacements for different atoms in DISPLACECAR. Right now, the script which generates DISPLACECAR can generate DISPLACECAR with the same ...

At a local minimum, I am trying to get the dynamical matrix with 24 degrees of freedom. The NSW variable, 25, is equal to the number of degrees of freedom plus one. However, vasp terminates early only after the first ionic step writing "reached required accuracy - stopping structural energy ...

When I generate a dynamical matrix, I have a bunch of 0's after several lines to the end. Would anyone give me the possible reasons? Is the end part of the matrix file related to the displaced ions in the end part of POSCAR?

The mentioned perl script is not dymmatrix.pl but dymmake.pl or make_matrix.pl

I was asking about a parallel run. It seems to me that you are talking about a single run. Anyhow, I got great help. Could I ask further questions?

1. Can we use "dynprefactor.pl" script to get the final answer, prefactor?

1. Is DISPLACECAR put in each subdirectories ./01 to ./NN?

2. How many dynamical matrices do we have at last?

Thanks for your help in advance!!!