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K-dependent Eigenstate
Date: 2016/02/07 05:43
Name: Riemann   <>

Dear all

I want to extract and Plot charge (spin) density corresponding to some K-points at definite energy levels, for example for Dirac point in graphene band structure (E=0, K = 0.3 0.3 0).

Is it possible in openmx? If it is possible, how can i do this?

It will be very helpful if You give me any guidance about it.

Sincerely Yours

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Re: K-dependent Eigenstate ( No.1 )
Date: 2016/02/08 12:23
Name: Eike F Schwier  <>


you may want to have aloof at the following thread:

Re: K-dependent Eigenstate ( No.2 )
Date: 2016/02/12 01:55
Name: Riemann  <>

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
as following.

1. MO.fileout

If you want to output molecular orbitals (MOs) to files, then set the keyword 'MO.fileout' to 'ON’.
2. MO.kpoint
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.

Sincerely Yours


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