Very simple, you need to break the rectangle character of one face, but without
changing angles;
In an orthorhombic cell
Put atoms in the face;
0 0 0
a b 0
but a and b not equal to 0.5
If you put a=b=1/2 then it changes to face center C m m m
De: Wien
I see that you haven''t understood me this time
my question is as follows:
is it possible to get a monoclinic structure with orthorhombic lattice
parameters ?
Best regards
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Wien@zeus.theochem.tuwien.ac.at
Yes, the WIEN2k limitations page [
http://susi.theochem.tuwien.ac.at/reg_user/limitations/ ] lists that the
optic package doesn't work with RLOs.
On 10/27/2017 8:45 AM, Dr. K. C. Bhamu wrote:
Hii,
I saw it but is is not helpful. Out procedure differs in many ways.
Here the person is doing
Sorry, in line 859 I saw plasm2 and totally overlooked the SQRT:
858: if(SPIN.and.(ASO.eq.'SO')) then
859: WRITE(6,618) (SQRT(plasm2(npcol(i))),i=1,LCOL)
So what I previously posted was nonsense. In looks like w_pl(up-spin)
is what is outputted in case.outputjointup for
Thanks.
So if understand correctly, the w_pl^2(up-spin) is what is outputted in
case.outputjointup for a spin-polarized spin orbit calculation by line
859 of joint.f in the post:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16552.html
So, w_pl^2(dn-spin) =
Thanks Dr. Fecher.
Sorry, this might be due to my mistake in the post:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16609.html
where the lapw1 -dn should be added:
x kgen -so
x lapw1 -up
x lapw1 -dn
x lapwso -up
A silly mistake where I forget that both the lapw1 -up and
Hii,
I saw it but is is not helpful. Out procedure differs in many ways.
Here the person is doing -sp+-so for Pt and he is not adding RLOs, using
TETRA 0.000, and taking plasma frequency as such from outputjoint file
while I am using RLO for Pb, TETRA 101 and sqrt(2)(w_pl).
I do not know if I
I read recent three of Prof. Peter in which is did not advice
addjoint_updn_lapw.
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16552.html
He suggested the -up spin steps only.
Anyway, Now I also tried lapw1 -dn but results are same.
>
>
Regards
Bhamu
Thank you Prof. Gerhard for taking concern over the issue!
I really do not know whats happening inside the code about the concept of
sqrt(2).
But I tried all possible combinations. With sqrt(2), without sqrt(2). With
TETRA 101 or 0.000.
The w_pl is same for up and dn spin.
In one test I
In my humble opinion YOU have to decide wether your structure looks like
what you want. I only can/will expand somewhat on my previous advice to
look at case.outputnn and to compare structures in xcrysden:
Since xcrysden is difficult about arrows, do this in colors: You have 4
purple marbles
The optics programm tells about the SP Plasma frequencies:
w_pl = sqrt( w_pl^2(up-spin) + w_pl^2(dn-spin) )
where does this come from
remember the classical approach where the plasma frequency is proportional to
root(n) with n being the density of free electrons (number of electrons per
If your case is spinpolarised why don't you run
lapw1 -dn
before running lapwso ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
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