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gap calculation with homo-lumo
Date: 2017/03/23 20:43
Name: Maedeh

Dear OpenMX experts;
I am new with OpenMx code. And I try to calculate band gap with homo and lumo files.
Please help me on this calculation

#
# MO output
#

MO.fileout on # on|off, default=off
num.HOMOs 1 # default=1
num.LUMOs 1 # default=1
MO.Nkpoint 1 # default=1
<MO.kpoint
10 10 1
MO.kpoint>

And I have 4 output file:

.homo0_0_0_i.cube .homo0_0_0_r.cube
.lumo0_0_0_i.cube .lumo0_0_0_r.cube

In these files I see this numbers:

Absolute eigenvalue=-0.2244376 (Hartree) Relative eigenvalue=-0.1072501 (Hartree)
Chemical Potential=-0.1171875 (Hartree)
3 0.000000 0.000000 0.000000
24 0.241649 0.000000 0.000000
24 -0.120824 0.209274 0.000000
84 0.000000 0.000000 0.224967
6 -0.159222 0.000000 3.348383 9.448630
14 0.300962 2.899785 1.674191 9.448630
0 -0.141740 0.000000 0.000000 9.448630
-1.732E-10 -1.788E-10 -2.189E-10 -2.786E-10 -3.252E-10 -3.510E-10
-3.603E-10 -3.617E-10 -3.540E-10 -3.348E-10 -3.060E-10 -2.682E-10
-2.217E-10 -1.672E-10 -1.070E-10 -5.506E-11 -7.884E-11 -3.087E-10
-4.569E-10 -6.547E-10 -8.921E-10 -1.195E-09 -1.339E-09 -1.579E-09
-2.020E-09 -1.843E-09 -2.209E-09 -2.367E-09 -3.182E-09 -3.327E-09
-3.674E-09 -2.964E-09 -4.244E-09 -4.545E-09 -3.867E-09 -4.625E-09
-5.085E-09 -4.023E-09 -3.110E-09 -2.606E-09 4.171E-10 3.317E-10 …

Which number give me homo and lumo values for gap calculation [gap=homo-lumo]?
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Re: gap calculation with homo-lumo ( No.1 )
Date: 2017/03/26 18:29
Name: T. Ozaki

Hi,

You can find the gap by looking at the density of states, band dispersion,
or eigenvalues stored in the out file.

Regards,

TO
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Re: gap calculation with homo-lumo ( No.2 )
Date: 2017/03/27 15:31
Name: Maedeh

Dear Prof. Ozaki,

Thank you very much.

Best regards,
Maedeh
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