Siesta

Processing k-resolved quantities by sdata

Asked by JunweiTong

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

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Nick Papior
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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.

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JunweiTong (junweitong) said : 		#2

 Dear Nick,

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

     Best regards

     Junwei Tong

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JunweiTong (junweitong) said : 		#3

Thanks Nick Papior, that solved my question.