| Re: tight binding parameter extraction ( No.1 )|
- Date: 2011/01/12 02:39
- Name: T.Ozaki
The computational time of TB parameters for such a small system is less than
a few minutes in general even if we do a serial calculation. The possible reason
for your case can be improper compilation or setting for parameters related
to the WF generation.
Have you tried to run the examples for the WF generation?
| Re: tight binding parameter extraction ( No.2 )|
- Date: 2011/01/13 02:07
- Name: J. Chang <firstname.lastname@example.org>
- Thanks Dr. Ozaki,
I did calculations of wf examples which are provided by openmx itself.
Most of them does not take much time.
But in my case, it took more than a week.
My material is Bi2Se3.(5 basis atoms)
I assigned sp3 orbitals for each atoms, so total 20 orbitals.
Additionally, I considered spin up and spin down orbitals, so final number of orbitals are 20x2=40.
Could this number of orbitals lead to much longer running time?
If not, I think I made some mistakes.
Please give me advices.