Re: [Wien] format of output2

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

Re: [Wien] format of output2

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,

Re: [Wien] format of output2

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

Re: [Wien] format of output2

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

Re: [Wien] format of output2

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