Processing k-resolved quantities by sdata

Asked by JunweiTong on 2019-09-11

Dear Siesta Users

    I am interested in the k-resolved quantities such as DOS and Transmission calculated by tbtrans. The scripts sdata in sisl could be used to do this.
    The parameter of k-point in sada was (--kpoint KPOINT, -k KPOINT Denote a specific k-index that is extracted, default to k-averaged quantity. This flag takes effect on all k-resolved quantities and is reset whenever --plot or --out is called). As I tested, 'KPOINT' should be an integer.
     I want to know how to denote a specific k-index and which k-point was denoted by the integer (KPOINT).

    Thank you for your answer.

    Best regards

    Junwei Tong

Question information

Language:
English Edit question
Status:
Solved
For:
Siesta Edit question
Assignee:
No assignee Edit question
Solved by:
Nick Papior
Solved:
2019-09-11
Last query:
2019-09-11
Last reply:
2019-09-11
Best Nick Papior (nickpapior) said : #1

Hi,

Indeed this was somewhat hidden. You can either check the k-point in Python:

<<< Python script
import sisl as si
tbt = si.get_sile('siesta.TBT.nc')
print(tbt.k[10])
<<<
which would correspond to:
sdata siesta.TBT.nc -k 10

I have just fixed this in sisl such that if you do:

sdata siesta.TBT.nc -k 10 -T Left Right --out t.dat

it will now also print-out the k-point in the file (it will look like this:
# Data is extracted at k-point: [0.0 -0.19999999999999996 0.0]

Hope this helps.

JunweiTong (junweitong) said : #2

 Dear Nick,

     Thank you very much for the reply. This solved by problem.

     Best regards

     Junwei Tong

JunweiTong (junweitong) said : #3

Thanks Nick Papior, that solved my question.