Dear Gavin Abo,
Thank you for your reply.
Previous posts are very helpful.
Best Regards,
Dinesh Yadav
On Mon, Sep 24, 2018 at 9:53 AM Dinesh Yadav wrote:
> Dear Gavin Abo,
>
> Thank you for your kind reply.
>
> My problem is similar to this mailing list and paper respectively,
>
>
Currently the slowest part of the mixer is something which ifort does not
want to thread parallelize. Is there anyone with openmp experience to
suggest/check a minor optimization? Please respond directly to me.
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to
Thank you so much for your help
On Mon, 24 Sep 2018, 6:59 pm Laurence Marks,
wrote:
> N.B., if you want a specific example of how to do this properly, or at
> least in my opinion properly, look at *DOI:* 10.1021/acs.jpcc.8b07128
>
> On Mon, Sep 24, 2018 at 7:55 AM, Laurence Marks
> wrote:
>
>>
N.B., if you want a specific example of how to do this properly, or at
least in my opinion properly, look at *DOI:* 10.1021/acs.jpcc.8b07128
On Mon, Sep 24, 2018 at 7:55 AM, Laurence Marks
wrote:
> You create a surface slab model with a chemically realistic surface, and a
> reasonable vacuum,
You create a surface slab model with a chemically realistic surface, and a
reasonable vacuum, then add an atom or molecule. Supercell can help, but do
not assume it will produce a valid structure.
There is no reliable automatic tool for this, you will need to do it by
hand aided by a tool to look
But how to make the structure file for this using Wien2k.
On Mon, 24 Sep 2018, 6:15 pm Laurence Marks,
wrote:
> Technically you can use create_add_atom_clmsum_lapw.
>
> However, this may lead to a garbage calculation. You need to think
> carefully about the problem, look at prior literature for
Technically you can use create_add_atom_clmsum_lapw.
However, this may lead to a garbage calculation. You need to think
carefully about the problem, look at prior literature for related systems
and obey the basic rules of chemistry. If you do not do this you will end
up with results which are
Thank you in advance
Riyajul Islam
On Mon, 24 Sep 2018, 6:07 pm Riyajul Islam, wrote:
> Dear Wien2k users,
> How to put a molecule or an atom on the surface of an structure for
> surface adsorption study?
>
___
Wien mailing list
DFT+U and modifying the density matrix (case.dmatup/dn) by changing the
occupations [1-5].
In the thread of posts and article of the two links you posted, it looks
like they are using that. So, good to see that you searched and found
the answer to your own question.
[1]
My previous email was rather misshaped by the mail client. I hope you
can read this one more clearly. Please apologize.
In $WIENROOT/SRC_kgen there is a file wn_readbakgen.f which may be
compiled in order to substitute the corresponding executable in the
XCrySDen distribution
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