Thanks On Sat, 16 May 2020, 1:30 am Nick Papior, <[email protected]> wrote:
> 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/) >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
