Thank you so much Nick.
Currently, i'm using siesta 4.0.2
version. I'll install siesta-4.1-b4 version and compile with NetCDF support
and then i'll try. Can i do same with 4.0.2 version?
On Thu, 14 May 2020 at 01:30, Nick Papior <[email protected]> wrote:
> 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/)
>
--
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/)
