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zerothi / sisl

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
https://zerothi.github.io/sisl
Mozilla Public License 2.0
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How to get the COOP curves #223

Closed zhuolingjiang closed 4 years ago

zhuolingjiang commented 4 years ago

I want to extract the COOP curves from the siesta.TBT.nc. I try to use the command sdata to achieve this goal.
sdata siesta.TBT.nc --atom 46 --atom_coop Left --out coop.dat But it failed. Could you tell me how to do?

zerothi commented 4 years ago

The COOP values are sparse matrices, so you would want to checkout the COOP between different orbitals/atoms.

See the documentation why these are always sparse matrices: http://zerothi.github.io/sisl/api-generated/sisl.io.tbtrans.tbtncSileTBtrans.html#sisl.io.tbtrans.tbtncSileTBtrans.orbital_COOP

zerothi commented 4 years ago

I.e. if you want to analyse COOP data, you should create a script

import sisl as si

tbt = si.get_sile('siesta.TBT.nc')
COOP = tbt.atom_ACOOP("Left", E=0.1)

Then you have a sparse matrix.

zhuolingjiang commented 4 years ago

Thank you very much! I will check that and hope to get useful data from the sparse matrix.

On Wed, May 20, 2020 at 7:18 PM Nick R. Papior notifications@github.com wrote:

I.e. if you want to analyse COOP data, you should create a script

import sisl as si tbt = si.get_sile('siesta.TBT.nc')COOP = tbt.atom_ACOOP("Left", E=0.1)

Then you have a sparse matrix.

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/zerothi/sisl/issues/223#issuecomment-631411575, or unsubscribe https://github.com/notifications/unsubscribe-auth/AM2AFWJE5ECTCHVOHOJIYCDRSO363ANCNFSM4NFWY74A .

zerothi commented 4 years ago

Ok, I'll close this for now. If you have further questions, please don't hesitate to ask!