| Re: K-dependent Eigenstate ( No.1 )|
- Date: 2016/02/08 12:23
- Name: Eike F Schwier <email@example.com>
you may want to have aloof at the following thread:
| Re: K-dependent Eigenstate ( No.2 )|
- Date: 2016/02/12 01:55
- Name: Riemann <firstname.lastname@example.org>
- Dear Eike F Schwier
Many thanks for Your favor
I've found answer of my question, Dear Dr.Fumiyuki ISHII answered my question kindly.
Herewith I've attached the way of plotting Molecular orbitals Which He explained. I hope It
will be helpful for other OpenMX users.
You can plot charge density for definite K-point and Band number
If you want to output molecular orbitals (MOs) to files, then set the keyword 'MO.fileout' to 'ON’.
The keyword 'MO.kpoint' specifies the k-point, at which MOs are evaluated for the output to files, as follows:
0.0 0.0 0.0
3. num.HOMOs and num.LUMOs
The keyword 'num.HOMOs' gives the number of the highest occupied molecular orbitals (HOMOs) that you want to output to files.
The keyword 'num.LUMOs' gives the number of the lowest unoccupied molecular orbitals (LUMOs) that you want to output to files.
You can specified K-point by MO.kpoint and Band number by num.HOMOs for occupied bands and num.LUMOs for unoccupied bands.