technical question about frequency calculation
Posted: Mon Apr 06, 2009 8:31 am
Dear VASP users,
I am doing calculations on quite big systems (>200 atoms) and as frequencies are calculated numerically, those calculations (even for partial hessians) take a long time.
I was wondering whether someone can give me advice for
(i) splitting up calculations (I don't know whether this is possible)
(ii) restarting calculations from the point they've crashed (what sometimes happens, unfortunately)
Thx for the help
Regards
Bart
I am doing calculations on quite big systems (>200 atoms) and as frequencies are calculated numerically, those calculations (even for partial hessians) take a long time.
I was wondering whether someone can give me advice for
(i) splitting up calculations (I don't know whether this is possible)
(ii) restarting calculations from the point they've crashed (what sometimes happens, unfortunately)
Thx for the help
Regards
Bart