Assignment orbital number and dirrection in a PDOS output. |
- Date: 2025/07/01 15:20
- Name: TAKUMA TAKEDA
- Dear developers,
Let me ask three questions about the direction of orbitals(s,p,d,f) in PDOS.
I apologize for annoying with elemental questions.
(1)When we perform outputting PDOS, we can obtain files such as *.PDOS.Tetrahedron.atom6.d1, and as my understanding, p1, p2, p3, d1, d2, d3, d4, d5 orbitals are correspond to px,py,pz,dxy,dyz,dxz,dx^2-y^2,dz^2.
Also as my understanding, each character x,y,z are correspond to (global) cartesian coordinates. Are these understandings correct?
I rarely use f-orbitals to my calculation, but if it's OK with you, can you tell me the association between f1,f2... orbitals and fxyz,fz3,... .
(2)If we want to obtain the orbital informations which is not parallel to x,y,z directions, is it possible to obtain the informations by conducting an analysis of MLWF?
For example, if we want to obtain d-orbital information of a bond between two atoms, aligned on [102] direction in a cubic crystal, I think that we have to compose a new conbination of five d-orbitals, based on the new axis, which is diagonal or parallel to the bond direction.
(3)Is it possible to output PDOS based on the orbitals constructed by MLWF, in OpenMX3.9.9?
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