<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><div dir="ltr">I just want to figure out the total spin up and total spin down contribution so that I can plot the spin texture.<div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Apr 29, 2016 at 8:55 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">With SO the QOUT values are not correct.<br>
<br>
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).<br>
<br>
Why do you case so much about Qout ??<span class=""><br>
<br>
Am 29.04.2016 um 09:01 schrieb Yundi Quan:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Is it a red flag if QOUT is 99.7877? I did a spin polarized soc<br>
calculation for a system with time reversal symmetry. In case.output2up,<br>
one of the bands have QOUT of 99.7877. Is the QOUT in case.output2up<br>
file simply 1-QIN, i.e. QOUT has contributions from spin up interstitial<br>
wave function and spin down both atomic sphere and interstitial?<br>
Thanks.<br>
<br>
On Fri, Apr 29, 2016 at 2:41 PM, Peter Blaha<br></span><div><div class="h5">
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
<br>
Yes, you are right.<br>
<br>
Q(U) and Q(UE) is the contribution according the the basis set:<br>
<br>
psi= (Alm u(r) + Blm ue(r)) Ylm; where ue is the energy derivative of u<br>
<br>
<br>
<br>
On 04/29/2016 05:57 AM, Yundi Quan wrote:<br>
<br>
Hi,<br>
How to understand the following lines in output2? I assume that<br>
QINSID<br>
is the charge inside atomic spheres for each orbital quantum number<br>
l=0,1,2,3. What is Q(U) and Q(UE). At the end, there is QOUT.<br>
Does it<br>
stand for the wave function in the interstitial region? Are all<br>
these<br>
numbers supposed to sum up to 100?<br>
<br>
L= 0 L= 1 PX: PY: PZ: L= 2<br>
DZ2:<br>
DX2Y2: DXY: DXZ: DYZ: L= 3<br>
QINSID: 2.3073 8.3872 0.0000 0.0000 8.3871<br>
1.3057 1.2385<br>
0.0011 0.0507 0.0066 0.0088 0.0447<br>
Q(U) : 0.2010 8.3780 0.0000 0.0000 8.3780<br>
0.0010 0.0010<br>
0.0000 0.0000 0.0000 0.0000 0.0450<br>
Q(UE) : 0.0060 0.0090 0.0000 0.0000 0.0090<br>
0.0160 0.0150<br>
0.0000 0.0010 0.0000 0.0000 0.0000<br>
<br>
<br>
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