With SO the QOUT values are not correct.
Just check the same eigenvalue in case.output2dn, it will give you the
spin-dn charges and you have to calculate QOUT yourself from
1-(q_spin-up + q_spin-dn).
Why do you case so much about Qout ??
Am 29.04.2016 um 09:01 schrieb Yundi Quan:
Is it a red flag if QOUT is 99.7877? I did a spin polarized soc
calculation for a system with time reversal symmetry. In case.output2up,
one of the bands have QOUT of 99.7877. Is the QOUT in case.output2up
file simply 1-QIN, i.e. QOUT has contributions from spin up interstitial
wave function and spin down both atomic sphere and interstitial?
Thanks.
On Fri, Apr 29, 2016 at 2:41 PM, Peter Blaha
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote:
Yes, you are right.
Q(U) and Q(UE) is the contribution according the the basis set:
psi= (Alm u(r) + Blm ue(r)) Ylm; where ue is the energy derivative of u
On 04/29/2016 05:57 AM, Yundi Quan wrote:
Hi,
How to understand the following lines in output2? I assume that
QINSID
is the charge inside atomic spheres for each orbital quantum number
l=0,1,2,3. What is Q(U) and Q(UE). At the end, there is QOUT.
Does it
stand for the wave function in the interstitial region? Are all
these
numbers supposed to sum up to 100?
L= 0 L= 1 PX: PY: PZ: L= 2
DZ2:
DX2Y2: DXY: DXZ: DYZ: L= 3
QINSID: 2.3073 8.3872 0.0000 0.0000 8.3871
1.3057 1.2385
0.0011 0.0507 0.0066 0.0088 0.0447
Q(U) : 0.2010 8.3780 0.0000 0.0000 8.3780
0.0010 0.0010
0.0000 0.0000 0.0000 0.0000 0.0450
Q(UE) : 0.0060 0.0090 0.0000 0.0000 0.0090
0.0160 0.0150
0.0000 0.0010 0.0000 0.0000 0.0000
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