Dear Prof Laurence Marks, Elias Assmann and Prof Víctor Luaña Cabal,
Thank you very much for your responses. I Have carefully thought
about your suggestions.
I completely agree with the fact that the integration of the charge
density is, and should be dependent on the density of
Rather than giving the answer to the original question, I think it is
better to try and encourage people to solve problems themselves -- perhaps
I am being too much of an teacher, but that is my approach.
So, let me pose a question in response to the original question. What is
the relationship
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On 10/08/2015 07:34 PM, prasenjit roy wrote:
> I want to obtain the total number of electron in the unit cell, by
> summing over the total charge density within that unitcell and then
> match that number to the "atomic numbers times the respective
>
On Mon, Oct 12, 2015 at 04:43:24AM -0500, Laurence Marks wrote:
> Rather than giving the answer to the original question, I think it is
> better to try and encourage people to solve problems themselves -- perhaps
> I am being too much of an teacher, but that is my approach.
>
> So, let me pose a
Dear Prof. Blaha and WIEN2K users.
I want to obtain the total number of electrons within
the unitcell from charge density. So I think I have to sum up all the
charge density within the unit cell. How to do that?
As far I understood from the Wien2K forum
If you really just want to know the total number of electrons, it is the
sum of the atomic numbers times the respective multiplicity -- no need to
do anything more. It is printed out in mixer, do a grep on :NEC.
I suspect that you want to do something else.
On Thu, Oct 8, 2015 at 11:23 AM, Gavin
For XCrySDen, you should be able to save the 3D density as an xsf file
[1-3]. You should be able to change the Norm. Flag in XCrySDen from
valence (VAL) to total (TOT) [4].
If you use wien2venus.py:
If you run "wien2venus.py -h" in a terminal, it should show you that the
-S flag is needed
Dear Prof. Laurence Marks and Dr. Gavin Abo,
I want to obtain the total number of electron in the
unit cell, by summing over the total charge density within that unitcell
and then match that number to the "atomic numbers times the respective
multiplicity". Since WIen2K is
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