gt; Onderwerp: Re: [Wien] zigzag potential (remaining questions)
>
> Hallo Stefan,
>
> Thanks for the suggestions, I'll take them.
>
> Please test the plotted potential again, but WITHOUT selfconsistency !!!
>
> i.e.
> Start from a converged calculation WITHOUT field
Hallo Stefan,
Thanks for the suggestions, I'll take them.
Please test the plotted potential again, but WITHOUT selfconsistency !!!
i.e.
Start from a converged calculation WITHOUT field.
Put the field into case.in0 and R2V
x lapw0
cp the potential to case.clmvalup
x lapw5 -up (-c not needed)
Hello Peter,
> I can only recommend to put R2V in case.in0 and plot the resulting potentials
> with a field. (Best is a 1D plot along z, preferentially not through any
> atoms.)
> You should clearly see where the kinks are, and also how large delta-V /
> delta-l really is (plot in Ry units in
Don't know if it helps or not, but you could check if this sounds right
or not:
Let
iz: a fractional position of z
where z ∝ iz
then
In SRC_lapw0/eramps.f, the backramp0 function on line 129 in WIEN2k 17.1:
z0 = z <- Assuming z = iz even though it might just be that z ∝ iz
z0 = 1 - z0, if
Besides the remark by L.Marks, that you can get more info by putting
-999 for IFIELD,
I can only recommend to put R2V in case.in0 and plot the resulting
potentials with a field. (Best is a 1D plot along z, preferentially not
through any atoms.) You should clearly see where the kinks are, and
With my interpretation problem being solved (see previous summarizing mail),
I'm left with the two questions about the value and "phase" of the zigzag
potentials. For clarity, I repeat here these two questions (copied from the
initial post).
Thanks,
Stefaan
I know that the
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