Hi, no, only 4.1 and later versions. On Thu, 14 May 2020, 22:02 RUPESH TIWARI, <[email protected]> wrote:
> 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/) >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
