CPA generation using newss util

[DFTsher]

Dear developers,

I try to create potential for CPA and CPA-SRO calclation from 3 pure elements. As I understand first of all I need to create chemical potentials using newa util and only after that procedure I should use newss. Unfortunatly I cannot find suitable source file for newss CPA generation, I have found only for W and Mn but there are no CPA. Is there a suitable file somewhere in the MuST directory, or maybe can you specify the simplest file to generation here?

I hope to get answer to the above question from you.
Thank you very much !

[wangy2014]

The source codes (newa and newss) for generating starting potential files are under MuST/MST/util/. Instead of running newa and newss on your own, you may choose to use the starting potential files provided under MuST/Potentials/.

[wangy2014]

You may use the same starting potentials for KKR and KKR-CPA runs.

[DFTsher]

Dear Wang, thank you so much for your reply,
in the end, I actually came to this decision. However, I get positive energy in the k_n0000000 file. Therefore, I thought if we take the initially mixed potential in the calculations, perhaps the energy will be below zero. My source file for newss was inspired by the Mg source file in the samples directory. It looks like this:
FeAlNi Single Site Potential
FeAlNi_ss_out ! Output file name (empty means output on screen)
1 ! Print level
1 ! Crystal type (1=fcc, 2=bcc)
3 ! lmax (maximum angular momentum)
10 ! Lattice constant (in Å) — adjust to your system
1 ! Number of spins (1 for non-spin-polarized)
1 ! Ex-cor type (1=vb-hedin, 2=vosko)
3 ! Number of components (3 for Fe, Al, Ni)
26.00000 0.00000 ! Atomic number for Fe, momentum 0)
13.00000 0.00000 ! Atomic number for Al, momentum (0)
28.00000 0.00000 ! Atomic number for Ni, momentum (0)
0.50 0.25 0.25 ! Concentrations of Fe, Al, and Ni (sum = 1)
2.20 2.10 2.10 ! Muffin-tin radii for Fe, Al, and Ni (in Å)
0.00000 0.00000 ! ws radius, second muffin-tin radius (usually 0.0 for this case)
Fe_a_pot ! Input potential file for Fe (generated from newa)
Al_a_pot ! Input potential file for Al (generated from newa)
Ni_a_pot ! Input potential file for Ni (generated from newa)
FeAlNi_ss_pot ! Output potential file
FeAlNi_ss_k ! Keep file
10 -0.4000 0.3000 ! Energy grid: ndiv (e.g. #div/0.1Ryd), bott, eimag
0.70000 0.70000 ! Estimated fermi energy (ef)
25 0.10000 ! Number of SCF iterations, mix parameter
Most likely, the error is somewhere in the file structure, unfortunately newss does not write exactly where it is.