Dear
I already postulated my question but no reply. Please can someone help me.
My question:
I am working on 2D heterostructures . I want to know if the twisted angle
can be done using Wien2k code. If it is possible can someone explain how
and thanks.
Best regards
Brik
_
From looking at the post at
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20597.html
it looks like the steps are:
run_lapw
x qtl -telnes (or x lapw2 -qtl)
x telnes3
According to section "8.24.3 Practical considerations" in the WIEN2k
19.1/19.2 usersguide on page 201 [
http:
If I remember correctly: x lapw2 -qtl gives only the diagonal qtls
and thus telnes WITHOUT orientation dependency.
x qtl -telnes gives also cross-terms for orientation dependent ELNES.
PS: Yes, x qtl -tenes overwrites a previous case.qtl file from x lapw2 -qtl
I'm not sure, but maybe you
x nn
specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
(about
1.d-5, 20)]
Then just enter whatever you want, e.g. 4 instead of the default 2. Too
large a number can take a while, particularly for a large cell.
On Wed, Nov 11, 2020 at 1:58 PM Parker, David S. wrote:
> D
In nn.f there is twice
dstmax=max(20.d0??, ...
Replacing 20.d0 by something larger should help.
From: Wien on behalf of Parker, David
S.
Sent: Wednesday, November 11, 2020 8:57 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [EXTERNAL] Re: nn dista
Dstmax can also be set in the command line (3rd number), e.g. 10 2e-5 40
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Wed, Nov 11, 2020, 14:46 Tran, Fabien wrote:
> In nn.f
line 153-155 in nn.f is (19.1)
iix=5
iiy=5
iiz=5
Change these to something larger (e.g. 10), or use similar to the lines
below
iix=max(1,nint(dstmax/a(1)))+1
iiy=max(1,nint(dstmax/a(2)))+1
iiz=max(1,nint(dstmax/a(3)))+1
iix=min(nint(dfac+1),nint(d
Does anyone know how to extend the distance limit that nn
Causes atomic distances to be written to case.outputnn? Above
A certain value (about 3.5) input at the prompt following ‘x nn’,
The case.outputnn file does not continue to increase the maximum
Distance. I am using the WIEN2K_19 version. Pres
Thanks – I do that but it doesn’t change anything – i.e. the following inputs
[dp3@or-slurm-login03 CuInCr4S8_FI3]$ x nn
specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about
1.d-5, 20)]
6 1.d-5 40
Still yield a maximum output distance of 7.63 A; the actual nn dis
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