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?
Search found 8 matches
- Wed Sep 21, 2005 4:19 am
- Forum: VTSTTools
- Topic: about the ./dymprefactor.pl script: an additional question
- Replies: 1
- Views: 10313
- Tue Sep 13, 2005 3:45 am
- Forum: VTSTTools
- Topic: about the ./dymprefactor.pl script
- Replies: 5
- Views: 18042
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?
Is the unit right?
- Fri Aug 26, 2005 12:57 am
- Forum: VTSTTools
- Topic: another question in relation to the dynamical matrix method
- Replies: 2
- Views: 12549
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...
- Sat Aug 13, 2005 1:23 am
- Forum: VTSTTools
- Topic: early termination of dynamical matrix calculation
- Replies: 1
- Views: 10064
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...
- Fri Jul 29, 2005 6:00 am
- Forum: VTSTTools
- Topic: dynamical matrix problem
- Replies: 2
- Views: 11704
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?
- Fri Jul 29, 2005 5:56 am
- Forum: VTSTTools
- Topic: questions in relation to dynamical matrix method
- Replies: 7
- Views: 21758
dymmatrix.pl -> dymmake.pl or make_matrix.pl
The mentioned perl script is not dymmatrix.pl but dymmake.pl or make_matrix.pl
- Fri Jul 15, 2005 4:23 am
- Forum: VTSTTools
- Topic: questions in relation to dynamical matrix method
- Replies: 7
- Views: 21758
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?
1. Can we use "dynprefactor.pl" script to get the final answer, prefactor?
- Thu Jul 14, 2005 10:57 am
- Forum: VTSTTools
- Topic: questions in relation to dynamical matrix method
- Replies: 7
- Views: 21758
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!!!
2. How many dynamical matrices do we have at last?
Thanks for your help in advance!!!