Dear quantum espresso users,
I'm currently trying to calculate the orbital resolved DOS of a system
which has very small spin-orbit splittings. As projwfc.x (v. 5.1) outputs
total angular momentum eigenstates (j,mj) in case of a noncollinear
spin-orbit calculation, I want to use the complex projections in
atomic_proj.xml to convert via Clebsch-Gordan coefficients to the l,lm,ms
basis and then to let's say px,py,pz orbitals.
My question is the following: What is the meaning of coefficients in
projwfc.out/atomic_proj.xml?:
For example (in projwfc.out):
-------------------------------------------
state # 1: atom 1 (C ), wfc 1 (j=0.5 l=0 m_j=-0.5)
state # 2: atom 1 (C ), wfc 1 (j=0.5 l=0 m_j= 0.5)
...
k = 0.0000000000 0.0000000000 0.0000000000
==== e( 1) = -21.24315 eV ====
psi = ...+0.004*[# 1]+0.004*[# 2]+...
--------------------------------------------
I suppose those are the absolutes of the projections. Those two values for
example seem reasonable, as they are s orbitals of the same atom and should
have the same value.
If I take the corresponding complex coefficients out of atomic_proj.xml:
--------------------------------------------
<K-POINT.1>
<ATMWFC.1 type="complex" size="484">
-6.626669451678283E-002,-4.909240025179520E-002
...
<ATMWFC.2 type="complex" size="484">
6.173950333767936E-003,-1.379861858681805E-002
--------------------------------------------
When I take the norm of both, I get 0.0825 and 0.0015 respectively. Why are
they not the same and consistent with "projwfc.out", or in other words,
what am I doing wrong?
Thank you for your answers,
Tobias Frank
PhD. Student,
University of Regensburg
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