get_vasp_dos_projected_onto_site_centered_lm_spherical_harmonics_sp.sh

[SidraFirdous]

Thank you for the script.

If, rather than a range, we need to sum the contributions of three discrete atoms, lets say atoms 1, 3, 5, how do we do this"

[ondrejkrejci]

Dear Sidra,

unfortunately Eero, who wrote the original scripts, is not here anymore. I have to say, that I cannot find any easy way, how to change the script to address your problem.
There are two ways, how to do this:

1. st long and needed a lots of work with bash terminal, but it can also serve as a starting point how to learn some programming:

i) you'll run the script several times and then make several files out of it:
./get_vasp_dos_projected_onto_site_centered_lm_spherical_harmonics_sp.sh OUTCAR DOSCAR 1 1; mv gvd_spin_up_total_dos_shifted.dat gvd_up_1.dat; mv gvd_spin_down_total_dos_shifted.dat gvd_dn_1.dat; ./get_vasp_dos_projected_onto_site_centered_lm_spherical_harmonics_sp.sh OUTCAR DOSCAR 3 3; mv gvd_spin_up_total_dos_shifted.dat gvd_up_3.dat; mv gvd_spin_down_total_dos_shifted.dat gvd_dn_3.dat; ./get_vasp_dos_projected_onto_site_centered_lm_spherical_harmonics_sp.sh OUTCAR DOSCAR 5 5; mv gvd_spin_up_total_dos_shifted.dat gvd_up_5.dat; mv gvd_spin_down_total_dos_shifted.dat gvd_dn_5.dat;

ii) use simple bash & awk script to give you everything into wanted file; the script should look like this:
#!/bin/bash

down spin

paste gvd_dn_1.dat gvd_dn_3.dat gvd_dn_5.dat | awk '{print $1 $2+$4+$6}' > gvd_dn_sum.dat

echo "spin down done"

up spin

paste gvd_up_1.dat gvd_up_3.dat gvd_up_5.dat | awk '{print $1 $2+$4+$6}' > gvd_up_sum.dat

echo "spin up done"

you save it as "sum_dos_awk.sh" and use "chmod u+x sum_dos_awk.sh" in terminal and then you can run it.

2nd option is to use some other way, I wrote myself an mathematica notebooks that can be used for plotting of DOS with/without spin-polarization from various DFT codes (DOS_plot_and_view...,nb files). They can be found in https://github.com/ondrejkrejci/MathemticaForDFTnSPM

You can plot single atoms, range, or any lists, there.

Unfortunately I don't have any documentation yet, but you can write me and I can try to explain what you will not understand.

Hope this will help.
Regards,
Ondrej

[SidraFirdous]

Dear Ondrej,
Thank you so much for your detailed answer and for your willingness to help.
Also, thank you for sharing your Mathematica notebooks. I don't have much experience with Mathematica, but I will definitely ask for help if I start using them.

Best regards,
Sidra