Energy band plot

Posted on : April 14, 2012 (Sat) 13:54:27

by Koji Kobashi

Since the output data on energy band is the Bloch functions in Akai KKR, the energy band (the dispersion curves) cannot be created automatically from the output data. The following is a method to do so using Microsoft Excel.

The energy band data is located in "data" folder. You copy all of them, paste them on an Excel sheet, and rearrange them so that the data are arranged in the way you want. You need to make a macro for this.

Then decide a threshold value, and make a macro so that only the data greater than the threshold value will be plotted on a graph as points, not curves.

Change the threshold value so that you can get the best plot on the graph, or else make graphs for various threshold values and choose the best one later.

Making such macros is not difficult, and it will be good as a homework for your students.

[Re:01] Energy band plot

Posted on : September 02, 2014 (Tue) 17:54:40

by Jeremy

Hello!
I have setted k-verctors at the end of infile and run the program with the spc switch.Now I get three columns number in the output data,is the 2nd column E,and the 3nd K? I am in trouble here, and cannot fellow you to deal with the data in Excel. Help,pls.

[Re:02] Energy band plot

Posted on : September 04, 2014 (Thu) 23:14:54

by Hitoshi Gomi

Hi Jeremy,

First of all, if you are using the latest version (July 29, 2014), 1st column is the length of path along k-vectors that you have setted in the infile, 2nd column is the energy and 3rd column is the Bloch-spectrum function.

This output format is optimized to plot a band dispersion by using the GNUPLOT.
So, you can type following instructions:

set pm3d map
splot "fe_up.spc"

---

Professor Akai said that output format can be switched by editing spmain.f, but I have never tested.
The statement is written before "70 continue" (Line 787).

Hitoshi

[Re:03] Energy band plot

Posted on : September 25, 2014 (Thu) 21:38:24

by Jeremy

Hey, Hitoshi. I made it ,thank you so much!

One more question.
I find that AkaiKKR's lattice constants 'a 、b、c' are different from the ones of VASP. How to set the lattice constants of AkaiKKR?

[Re:03] Energy band plot

Posted on : September 25, 2014 (Thu) 21:38:31

by Jeremy

Hey, Hitoshi. I made it ,thank you so much!

One more question.
I find that AkaiKKR's lattice constants 'a 、b、c' are different from the ones of VASP. How to set the lattice constants of AkaiKKR?

[Re:05] Energy band plot

Posted on : September 26, 2014 (Fri) 23:58:12

by Hitoshi Gomi

Hi Jeremy,

> How to set the lattice constants of AkaiKKR?
Please refer to the following.

Installing and Running AKAI KKR
ttp://www.ghfecher.de/Run_AKAI-KKR.pdf
> a, c/a,b/a, alpha, beta, gamma: geometrical data.
> a lattice constant, in atomic units, along a axis,
> c/a c/a ratio,
> b/a b/a ratio,
> alpha angle α between b and c axis in degree,
> beta angle β between c and a axis in degree,
> gamma angle γ between a and b axis in degree.

Hitoshi

[Re:06] Energy band plot

Posted on : September 27, 2014 (Sat) 21:45:58

by Jeremy

Hi Hitoshi

You misunderstood me.

What‘s the unit of the Akai-KKR’s lattice constant？ angstrom？
I find that the lattice constants of “fe” are usually set to about 5.2 in Akai-KKR , what in the Findit are about 2.8 .

Looking forward to your reply!

Jeremy

[Re:07] Energy band plot

Posted on : September 28, 2014 (Sun) 00:27:21

by Hitoshi GOMI

Hi Jeremy,

> What‘s the unit of the Akai-KKR’s lattice constant？ angstrom？
Lattice constants should be given in "ATOMIC UNITS".
1 bohr = 0.529 Angstrom

Atomic units - wikipedia
ttp://en.wikipedia.org/wiki/Atomic_units#Derived_atomic_units

Hitoshi

[Re:08] Energy band plot

Posted on : September 28, 2014 (Sun) 18:53:24

by Jeremy

Hi Hitoshi

I get it ,please accept my sincere thanks!

Jeremy

[Re:09] Energy band plot

Posted on : November 11, 2014 (Tue) 12:52:37

by Jeremy

Hi Hitoshi.

May I ask you another question?

I get the total energy of ABC after input 'grep total ABC-scf.out', but what's the unit of the energy value? eV? Ry?

Jeremy

[Re:10] Energy band plot

Posted on : November 13, 2014 (Thu) 23:47:40

by Hitoshi GOMI

Hi Jeremy,

The unit is Ry.

Hitoshi

[Re:11] Energy band plot

Posted on : November 14, 2014 (Fri) 15:40:02

by Jeremy

Hi Hitoshi,

I get it.
Thank you !

Jeremy