Dear Łukasz,
every second column is a small component of relativistic wave function.
You should multiply it by alpha=1/137 in case of relativistic
calculations, otherwise you should neglect it. For reference, you can
look into eg. l2main.F, where eg. overlaps are calculated as:
Dear Prof. Blaha,
I looked the case.radwf file. For my test case of bulk-fcc-Al it
consists to following header:
1 781 0.000100 0.0129828604 2.50
Here "1" seems to indicate the atom number from the case.struct (there
is only one inequivalent for fcc Al) and "781"
It was mentioned several times on the mailing list that
x lapw2 -alm
prints the radial functions into a file (just once) as well as all
Alm,Blm,... for each k-point and band-index.
For further details search the mailing list.
For the interstitial matrix elements you can get them by the
Dear Prof. Blaha,
Thank you for your comments.
Are the functions u and u-dot provided in some output file? Manual
mentions different types of u and u-dot for the cases of Psi^LO and
Psi^lo. Manual also mentions that u and u-dot are obtained by numerical
integration of radial Schrodinger
Well, I'm not sure I do understand all your problems, but a few comments:
a) XMCD is implemented in optics !
b) I do not see the problem with A_lm, B_lm C_lm,..., because in any
case A_lm (or for semicore a C_lm) will dominate and you can probably
neglect the B_lm and the corresponding
-juelich.de/
Original Message
Subject: Re: [Wien] QTL quantization axis for Y_lm orbitals
Date: 2023-01-17 20:02
From: gutow...@agh.edu.pl
To: A Mailing list for WIEN2k users
Reply-To: A Mailing list for WIEN2k users
Dear Lukasz,
the reason is that the (radial part
I tried x lapw2 -alm (instead of x lapw2 -band -qtl). For me this works
if I set TEMP in case.in2 (with TETRA and GAUSS I am getting an error
when running x lapw2 -alm, but it might be some problem with my WIEN2k
Obviously, when you do not have a k-mesh on a tetrahedral mesh, you must
also
e they are squared?
Best,
Lukasz
On 22/12/2022 18:12, Peter Blaha wrote:
Subject:
Re: [Wien] QTL quantization axis for Y_lm orbitals
From:
Peter Blaha
Date:
22/12/2022, 18:12
To:
wien@zeus.theochem.tuwien.ac.at
Hi,
In your example with (1. 0. 0.) it means that what is plotted in
the
A and B are complex numbers, can we output them before they
are squared?
Best,
Lukasz
On 22/12/2022 18:12, Peter Blaha wrote:
Subject:
Re: [Wien] QTL quantization axis for Y_lm orbitals
From:
Peter Blaha
Date:
22/12/2022, 18:12
To:
wien@zeus.theochem.tuwien.ac.at
Hi,
In your exampl
. the orbital character of the bands. But in
general A and B are complex numbers, can we output them before they
are squared?
Best,
Lukasz
On 22/12/2022 18:12, Peter Blaha wrote:
Subject:
Re: [Wien] QTL quantization axis for Y_lm orbitals
From:
Peter Blaha
Date:
22/12/2022, 18:12
To:
wien@zeu
g. get the
"fat bands", i.e. the orbital character of the bands. But in general A
and B are complex numbers, can we output them before they are squared?
Best,
Lukasz
On 22/12/2022 18:12, Peter Blaha wrote:
Subject:
Re: [Wien] QTL quantization axis for Y_lm orbitals
From:
Peter Blaha
|A|^2 and |B|^2, and we can plot these to e.g. get the
"fat bands", i.e. the orbital character of the bands. But in general A
and B are complex numbers, can we output them before they are squared?
Best,
Lukasz
On 22/12/2022 18:12, Peter Blaha wrote:
Subject:
Re: [Wien] QTL q
eter Blaha wrote:
Subject:
Re: [Wien] QTL quantization axis for Y_lm orbitals
From:
Peter Blaha
Date:
22/12/2022, 18:12
To:
wien@zeus.theochem.tuwien.ac.at
Hi,
In your example with (1. 0. 0.) it means that what is plotted in the
partial charges (or partial DOS) as pz, points into the
crystallographic
Hi,
In your example with (1. 0. 0.) it means that what is plotted in the
partial charges (or partial DOS) as pz, points into the crystallographic
x-axis (I guess it interchanges px and pz). I'm not sure if such a
rotation would ever be necessary.
In your input file you have (1. 1. 1.), which
Dear All,
I would like to calculate orbital projections for the Y_lm basis
(spherical harmonics) along some generic quantization axis using QTL
program.
Below I paste an exanple case.inq input file from the manual (page 206).
When "loro" is set to 1 one can set a "new axis z".
Is that
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