Dear wien2k users,
I have a query regarding volume optimization in wien2k. Option 1
optimizes the volume by keeping a:b:c = constant. Now my question is:
in which case this Option 1 is applicable?...is it only applicable for
cubic symmetry?
Any response in this regard will be helpful for
I have a query regarding volume optimization in wien2k. Option 1
optimizes the volume by keeping a:b:c = constant. Now my question is:
in which case this Option 1 is applicable?...is it only applicable for
cubic symmetry?
You can use it for any crystal. Very often, the total energy will
Dear Stefaan Cottenier Sir,
Thank you very much for your response. We got our answer.
with regards,
On Wed, Jun 19, 2013 at 3:03 PM, Stefaan Cottenier
stefaan.cotten...@ugent.be wrote:
I have a query regarding volume optimization in wien2k. Option 1
optimizes the volume by
-- Forwarded message --
From: shamik chakrabarti shamik...@gmail.com
Date: Wed, Jun 19, 2013 at 6:51 PM
Subject: Re: [Wien] Question regarding volume optimization
To: Shamik Chakrabarti shamikiit...@gmail.com
Dear Stefan Cottenier Sir,
I have another question regarding
What you find is about consistent with my observations. I would say
that for an RMT of 0.5 a fairly good calculation is roughly an RKMAX
of 3.5, and for an RMT of 2.0 an RKMAX of 8. As a rough guide this
corresponds to (linear approximation)
RKMAX = 3.5 + 3*(RMT_min-0.5)
This is a crude
This would imply that simply rescaling the RKMAX (RKMAX=8.0 for RMT=2.0
corresponds to RKMAX=4.0 for RMT=1.0) yields a calculation that is
effectively *less* accurate.
Yes, I am 99.9% certain that it is not a simple linear scaling. If it
was then with H and an RMT of 0.5 then RKMAX=1.75 would
-- Forwarded message --
From: shamik chakrabarti shamik...@gmail.com
Date: Wed, Jun 19, 2013 at 6:52 PM
Subject: Fwd: [Wien] Question regarding volume optimization
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
-- Forwarded message --
From:
Dear Prof. Blaha and WIEN2k users,
I am happy to announce here the first version of the ElaStic code is
available. ElaStic is an open-source Python implementation for the
calculations of elastic constants of crystalline materials. It can be used
to obtain full second-order elastic tensors for all
Dear Prof. Blaha and WIEN2k users,
I am happy to announce here the first version of the ElaStic code is
available. ElaStic is an open-source Python implementation for the
calculations of elastic constants of crystalline materials. It can be used
to obtain full second-order elastic tensors for all
Well, at http://www.wien2k.at/reg_user/faq/rkmax.html it even says you
need RKmax=6.5 for O.
On the other hand I do not understand the following:
The table lists the RKMax value, the matrix size, the corresponding
RKMax if the muffin tin radius would be 2.0 (that gives a better feeling
of
[note: short survey included -- you're kindly asked to fill it out]
The combined answers by Marks/Blaha/Pask were very instructive. Thanks!
It made me aware of a misconception I have been carrying with me for
years: RKMax is more than just a warped way of presenting K_max. Taking
K_max as
I have another question regarding optimization of a,b,c (3D case)
using option 6. We can generate several structures by varying say 1%
of the initial lattice parameters. Then my question is
(1) how those 3 lattice parameters are varied to generate structures?
say, two successive files
What you say may be appropriate for a single element.
In the context of multiple species, one must consider the most limiting
species, i.e., the one which requires largest RKmax to converge to desired
accuracy. That RKmax is then sufficient for all.
But...to complicate the issue, suppose I
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