You need to give more precise infornation; Do you have the cell parámetros? And
the position of the atoms in the cell?What other problem do you have?Pablo
Mensaje original De: AJAY SINGH VERMA
Fecha: 4/9/17 4:02 AM (GMT-06:00) Para: wien zeus
Asunto: [Wien] regarding to gen
Have you tried
cif2struct CH3NH3PbI3_cubic.cif
on a cif file for it? For example, the CH3NH3PbI3_cubic.cif at:
https://github.com/WMD-group/hybrid-perovskites/tree/master/2015_ch3nh3pbi3_phonons_PBEsol
On 9/4/2017 3:02 AM, AJAY SINGH VERMA wrote:
Dear Sir,
I have facing some problem to
Dear WIEN2k experts,
Is there an easy way to plot orbital angular momentum character of the
bands? Here I mean for example px+ipy and px-ipy, and similar for d and f
levels.
Best,
Lukasz
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Hi,
When calculating DOS, change QSPLIT in case.inq to 1, i.e. DOS in |l, m>
basis. And run "x qtl" instead of "x lapw2 -qtl" to obtain DOS in (l,m)
basis.
For reference, see page 157 of userguide.
Hope this helps.
On Mon, Sep 4, 2017 at 7:32 AM, wrote:
> Dear WIEN2k experts,
>
> Is there an
If you are asking about fat band plotting [1,2], there is section
"3.11.5 Bandstructure with band character plotting / full lines" in the
WIEN2k 17.1 usersguide [3].
Spaghetti-primavera on the unsupported page [4] might also be of
interest for band character plotting.
[1]
http://www.mail-ar
Dear Yundi, Gavin,
Thank you for your comments.
What I need is "fat band" plotting, but with the weight related to the
angular momentum of orbitals (means different orbital basis, as Yundi has
mentioned). So instead of the basis px and py one needs the basis px+ipy
and px-ipy. And I am interested
There is likely a procedure(s) for what you want either in the WIEN2k
usersguide or mailing list. For example, see the post at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09389.html
If the QSPLIT in case.inq to 1 that Yundi sent doesn't give what you
want, I believe there i
Dear Gavin,
But that qtl is for the partial DOS, not for the fat band structure plotting.
Have I missed anything here?
Cheers,
Jianxin
From: Wien
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
on behalf of Gavin Abo mailto:gs...@crimson.ua.edu>>
Reply-To: A Mailing list for WIEN2k users
ma
If I read previously referenced post [2] correctly, "x lapw2 -qtl -band"
can be replaced by "x qtl".
[2]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04128.html
On 9/4/2017 10:16 AM, Zhu, Jianxin wrote:
Dear Gavin,
But that qtl is for the partial DOS, not for the fat band
I think for fatband plot, the partial charges are also stored in case.qtl.
So I think the following would work
x lapw1 -band
x qtl
x spaghetti
On Mon, Sep 4, 2017 at 9:16 AM, Zhu, Jianxin wrote:
> Dear Gavin,
>
> But that qtl is for the partial DOS, not for the fat band structure
> plotting.
Thanks martin
Experimentally they found that the vanadium sulphide is a pauli
paramagnetic but I have found it to be antiferromagnetic like other
transition metal sulphides but the magnetic moment value equals almost
zero despite the fact that vanadium has 3 inpaired electrons.
Best regards
_
About what moment are you talking,
the total magnetic moment or the magnetic moment of the Cr atoms ?
Did you start your EECE calculation from a regular GGA calculation that had no
magnetic moments at the Cr ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the
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