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

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
wrote:
> With SO the QOUT values are not correct.
>
> Just check the same eigenvalue in case.output2dn,

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

Is it a red flag if QOUT is99.7877? 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

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

## 5 matches

##
Mail list logo