[Wien] format of output2
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed May 11 08:48:49 CEST 2016
In the UG (section about tetra) you can read:
jatom jcol description
specifies for which atom the DOS is calculated. 0 means total DOS,
jatom = nat + 1 means DOS in the interstitial, where nat is the number
of inequivalent atoms. When spin-orbit is included, jatom = nat + 1
gives total spin-up/dn DOS in a spinpolarized SO calculation, but is
meaningless in a non-spinpolarized SO case.
On 05/11/2016 08:37 AM, Yundi Quan wrote:
> I just want to figure out the total spin up and total spin down
> contribution so that I can plot the spin texture.
>
>
> On Fri, Apr 29, 2016 at 8:55 AM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
> 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
> <pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>
> <mailto:pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at 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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> P.Blaha
>
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
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> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
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