This can be done if you use siesta-4.1-b4 and if compiled with NetCDF support.
Then you will get a file named: *.TBT.nc Then you can use sisl (https://github.com/zerothi/sisl) to extract orbital resolved DOS by doing something like this: sdata siesta.TBT.nc --atom 10-12[3,4] --DOS --out dos_10-12_34.dat which will take the DOS of atoms 10, 11, 12 but only orbitals 3 and 4 and save in file dos_10-12_34.dat. If you do sdata siesta.TBT.nc --help you get more information about what you can do. So you have to figure out which atoms you wish to extract from, then figure out which orbital indices the d's are and then issue the above command. Den lør. 9. maj 2020 kl. 22.01 skrev RUPESH TIWARI <[email protected]>: > Dear siesta users, > I am doing quantum transport calculation on > a Fe(III) system placed between two gold electrodes. I plotted the > projected density of state that i got in tbtrans output file. Now i want > figure out that which density of states are metal d-orbitals. If anybody > knows please help. Your contribution will be highly appreciated. > > -- > Rupesh Kumar Tiwari > C/o: Prof. Gopalan Rajaraman > Junior Research Fellow (CSIR) > Department of Chemistry > IIT Bombay > Mumbai- 400076 > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
