Processing k-resolved quantities by sdata
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
Dear Nick,
Thank you very much for the reply. This solved by problem.
Best regards
Junwei Tong
Thanks Nick Papior, that solved my question.
Hi,
Indeed this was somewhat hidden. You can either check the k-point in Python:
<<< Python script
sile('siesta. TBT.nc' )
import sisl as si
tbt = si.get_
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:
99996 0.0]
# Data is extracted at k-point: [0.0 -0.199999999999
Hope this helps.