[Pw_forum] A small confusion regarding d-orbitals order in PDOS files

SRKC Sharma Yamijala sharmajncasr at gmail.com
Sat Feb 7 06:48:41 CET 2015

Dear all,

I have performed the pdos calculation for 4H-BaRuO3 (.cif file attached)
where the crystal field splitting of Ru atoms' d-orbitals is expected to be
in the order dz2 < (dx2-y2,dxy) < (dxz,dyz), where dz2 orbital is the more
stabilized one. I found the same order using WIEN2K.

But, according to the orbital order given in the input description of
projwfc.x (i.e. dz2, dzx, dzy, dx2-y2,dxy), I am finding the splitting as
dz2 < (dxz,dyz) < (dx2-y2,dxy).

Ordering of the orbitals are given here by calculating their band centers,
which I did as below.

band center of a d-orbital = sum(E(i)*pDOS(i)*dE)/sum(pDOS(i)*dE)

where, E(i) is the first column of pdos file, pDOS(i) is the pdos of the
respective orbital and dE is the "deltae" specified in the pdos.in

Could you please let me know, whether the order of the columns in the pdos
file (i.e. after ldos(E)) will always be in the order dz2, dzx, dzy,
dx2-y2,dxy or not. If possible, please also let me know whether the way I
am calculating the ordering is wrong or not.

Thank you for your support,

*Chaitanya Sharma,*
*Prof. Pati'*s group,
Chemistry and Physics Materials unit,
Lab:: (080-2208) 2581, 2809
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