Dear friends,
I want to calculate the components of the Hessian matrix for all the ions of Al bulk of 4-atoms. Please help me in fixing the settings. Is it sufficient to set IBRION=5? What are the other important settings?
My other question is that how I should interpret the results printed in the OUTCAR? Are the components of the Hessian matrix in unit of electron-volt/squre angstrom?
Hessian matrix, two simple questions?
Moderators: Global Moderator, Moderator
-
farzaneh
- Newbie
- Posts: 21
- Joined: Fri Jul 10, 2009 10:00 am
Hessian matrix, two simple questions?
Last edited by farzaneh on Wed Feb 22, 2012 4:37 pm, edited 1 time in total.
-
farzaneh
- Newbie
- Posts: 21
- Joined: Fri Jul 10, 2009 10:00 am
Hessian matrix, two simple questions?
No answer for my simple question?
Last edited by farzaneh on Fri Mar 09, 2012 2:52 pm, edited 1 time in total.
-
alex
- Hero Member
- Posts: 585
- Joined: Tue Nov 16, 2004 2:21 pm
- License Nr.: 5-67
- Location: Germany
Hessian matrix, two simple questions?
Hello farzaneh!
Well, since your questions are simple, why did you not solve them with the help of a) the manual or b) the tutorial in the last month?
In my personal opinion (vasp) users should put some effort to their calculations _before_ asking questions to a huge community. Think, e.g. about the time spent if 1000 users are reading those lines.
Give it a shot, you can do it!
Cheers,
alex
Well, since your questions are simple, why did you not solve them with the help of a) the manual or b) the tutorial in the last month?
In my personal opinion (vasp) users should put some effort to their calculations _before_ asking questions to a huge community. Think, e.g. about the time spent if 1000 users are reading those lines.
Give it a shot, you can do it!
Cheers,
alex
Last edited by alex on Mon Mar 12, 2012 6:11 pm, edited 1 time in total.