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> 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 >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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