FAT-band and orientation

External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)

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zintlphase
Posts: 1
Joined: Mon Jul 31, 2017 9:49 pm

FAT-band and orientation

Post by zintlphase » Mon Jul 31, 2017 10:02 pm

Dear all,

I am calculating m- and l-resolved fatbands with pawfatbnd 2. Everything seems to work fine and I can reproduce literature data but I am still curious whether the results are really given as real spherical harmonics. My output is something like XXX_o_FATBANDS_atxxxx_XX_isl_l1_m+1 , ... m+0, ... m-1 (for p-orbitals).
There is no hint in the manual if m+1, m+0, m-1 refer to imaginary spehrical harmonics or to chemical orbitals p_x, p_y, p_z.

Comparing my results to the literature, I believe that m+1 = p_x = cartesian a-axis. Am I right? And what about the others?

Where can I find a general definition for the directions correspondig to the different m-values. It might be helpful to add some comments about imaginary/real spherical harmonic and about the orientation to the manual.

I hope you can help my,
cheers,
Henry

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