k-point units
Posted: Sun Dec 27, 2015 6:55 am
Dear Daniele
I am running the setup of yambo code.
1. According to the tutorials, (http://www.yambo-code.org/tutorials/GaSb/bands.php),
the k-point unit is in rlu
But from the report file, the last two k-point are:
Where the k-point units were in cc and iku.
Can you please clarify the relationship between the units, rlu, cc, and iku??
At here the kpoint 28 and 29 are still the L and G point?
2. In addition, in the output of the o.qp file, I get the data like this,
How can I sure which band is the VBM and which band is CBM?
Although from the tutorial said that the band 8 is the VBM and 9 is the CBM. But Why 8 is the VBM and 9 is the CBM?
PS. I use the same input as the tutorials
thanks
I am running the setup of yambo code.
1. According to the tutorials, (http://www.yambo-code.org/tutorials/GaSb/bands.php),
Code: Select all
As you can verify from your r-01_init_setup file 28 and 29 are the L and the Gamma point of the Brillouin zone.
*X* K [28] :-0.500000 -0.500000 -0.500000 (rlu) * Comp.s 476 * weight 0.0078
...
*X* K [29] : 0.000000 0.000000 0.000000 (rlu) * Comp.s 531 * weight 0.0020But from the report file, the last two k-point are:
Code: Select all
*X* K [28] : 0.275869 -0.275869 -0.275869 (cc ) * Comp.s 476 * weight 0.0078
0.250000 -0.250000 -0.250000 (iku)
*X* K [29] : 0.000000 0.000000 0.000000 (cc ) * Comp.s 531 * weight 0.0020
0.000000 0.000000 0.000000 (iku)Can you please clarify the relationship between the units, rlu, cc, and iku??
At here the kpoint 28 and 29 are still the L and G point?
2. In addition, in the output of the o.qp file, I get the data like this,
Code: Select all
#
# K-point Band Eo E-Eo Sc(Eo)
#
...
29.00000 8.00000 0.00000 0.21758 0.95843
29.00000 9.00000 0.06025 0.65362 -2.36544Although from the tutorial said that the band 8 is the VBM and 9 is the CBM. But Why 8 is the VBM and 9 is the CBM?
PS. I use the same input as the tutorials
thanks