Search found 8 matches

by chwang45
Wed Sep 21, 2005 4:19 am
Forum: VTSTTools
Topic: about the ./dymprefactor.pl script: an additional question
Replies: 1
Views: 8596

about the ./dymprefactor.pl script: an additional question

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?
by chwang45
Tue Sep 13, 2005 3:45 am
Forum: VTSTTools
Topic: about the ./dymprefactor.pl script
Replies: 5
Views: 16051

about the ./dymprefactor.pl script

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?
by chwang45
Fri Aug 26, 2005 12:57 am
Forum: VTSTTools
Topic: another question in relation to the dynamical matrix method
Replies: 2
Views: 10861

another question in relation to the dynamical matrix method

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 di...
by chwang45
Sat Aug 13, 2005 1:23 am
Forum: VTSTTools
Topic: early termination of dynamical matrix calculation
Replies: 1
Views: 8697

early termination of dynamical matrix calculation

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 min...
by chwang45
Fri Jul 29, 2005 6:00 am
Forum: VTSTTools
Topic: dynamical matrix problem
Replies: 2
Views: 10271

dynamical matrix problem

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?
by chwang45
Fri Jul 29, 2005 5:56 am
Forum: VTSTTools
Topic: questions in relation to dynamical matrix method
Replies: 7
Views: 19429

dymmatrix.pl -> dymmake.pl or make_matrix.pl

The mentioned perl script is not dymmatrix.pl but dymmake.pl or make_matrix.pl
by chwang45
Fri Jul 15, 2005 4:23 am
Forum: VTSTTools
Topic: questions in relation to dynamical matrix method
Replies: 7
Views: 19429

paralle computation:

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?
by chwang45
Thu Jul 14, 2005 10:57 am
Forum: VTSTTools
Topic: questions in relation to dynamical matrix method
Replies: 7
Views: 19429

questions in relation to dynamical matrix method

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!!!