[Wien] change of lattice parameters while alloying

Tue May 9 22:02:35 CEST 2017

Dear Prof. Victor,
Thank you for providing refrence material.

But test rmt_package is not working well with latest Wien2k code.

I tried to optimise rmt but I see here that it run rmt for max 4
non-equivalent atoms unit cell only.
Sorry: Not realized for more 3 atomes

Then I tried for MgO and got the following error:

>>>>>>>>>> Mg   1 >>>>>>>>>>>>
>>>>>>>>>> O   2 >>>>>>>>>>>>
#    rmt( Mg )   |      E_tot  (Ry)
#################|###################
#    rmt( O )   |      E_tot  (Ry)
#################|###################

press RETURN to continue
"e_rmt_plot.gnu", line 5: warning: Skipping data file with no valid points

plot "Mg" title " " w l
                        ^
"e_rmt_plot.gnu", line 5: x range is invalid

"e_rmt_plot.gnu", line 7: warning: Skipping data file with no valid points
"e_rmt_plot.gnu", line 7: warning: Skipping data file with no valid points
"e_rmt_plot.gnu", line 7: warning: Skipping data file with no valid points
"e_rmt_plot.gnu", line 7: warning: Skipping data file with no valid points

plot "Mg" title "" w l ,"Mg"  title "Mg ", "O"  title "" w l ,"O"  title "O
"

 ^
"e_rmt_plot.gnu", line 7: x range is invalid

===========================================================

  out data in:
         MgO.analysis_*
         Mg
         O

         rmt_ene_plot.ps

Check carefully the result, if there are any problem send me

===========================================================

Note
=====
 For more points, you can run directly the command line: rmt_opt_lapw
in this case, the calculation will be started from the last point, the new
calculation
will be added to the old (update ).
 if you run  the command line   rmt_setup_lapw  the old calculation will be
formated and the calculation will be started from the first point

kcbhamu at Lenovo-B570:~/rmt_opt/MgO$

Could you please suggest me where is the problem?

Bhamu

------------------------------------------------
Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952

On Tue, May 9, 2017 at 11:37 PM, Víctor Luaña Cabal <
victor at fluor.quimica.uniovi.es> wrote:

> On Tue, May 09, 2017 at 10:15:22PM +0530, Dr. K. C. Bhamu wrote:
> > Thank you Prof. Peter for detailed reply,
> > May be I still have some doubts on symmetries and need to read some
> > literature.
> > For meanwhile, from literature I came to know that the distortion in my
> > doped structure "change in unit cell ("lattice parameters and angles")"
> >  may occur depending on size effects, deviations from the ideal
> composition
> > and the JTE etc.
> >
> > So what I am doing is good and there is no way to preserve the same
> SG/unit
> > cell.
> >
> > I  tried to maintain the original structure and got below warnings which
> > support my above understanding:
> >
>
> Dr. Bhamu,
>
> It is a cultural division, but crystalographers have a better
> perspective, in my opinion, than solid state physicists on the
> description of solids. Traditionally solid state teory has been very
> much related to the treatement of simple structures and only recently
> complex crystals have been affordable to quantum treatment.
>
> You have an excellent test: "Fundamentals of crystallography" by C.
> Giacovazzo et al.
> "Chapter 1: symmetry of crystals" is a must reading if you want to master
> the subject.
>
> wien2k interface started from the perspective of treating simple solids,
> but a crystallographicaly adapted code could be able to deal with
> something like
>
> crystal
>    spacegroup  F m -3 m
>    cell  a
>    atom Cr 0 0 0
>    atom B  0.5 0.5 0.5
>    optimize a
> end
>
> So you should take account of: (a) the space group; (b) the celll
> parameters
> compatible with the space group; (c) the Wyckoff positions occupied in
> your structure. The Bilbao crystallographic server has a lot of tools:
>
> <http://www.cryst.ehu.es/#retrievaltop>
>
> In this case the WYCKPOS tool provides the starting information.
>
> Alberto Otero-de-la-Roza developed some time ago a runwien interface for
> wien2k that was able to do a restricted version of this approach. It was
> part of his PhD thesis, in fact. One in 8 or 9 chapters. That interface
> was published as
>
> @article{OterodelaRoza2009RunwienAT,
>   title={Runwien: a text-based interface for the WIEN package},
>   author={A. Otero-de-la-Roza and V{\'i}ctor Lua{\~n}a},
>   journal={Computer Physics Communications},
>   year={2009},
>   volume={180},
>   pages={800-812}
> }
>
> The source can be found in
>
> <https://github.com/aoterodelaroza/runwien>
>
> but some adaptation *may* be needed for the current wien2k.
>
> Best regards,
>               Dr. Víctor Luaña
> --
>     .  .    "De la cuna a la tumba es una escuela, por eso lo que llamas
>    / `' \   problemas son lecciones."
>   /(o)(o)\  -- Facundo Cabral, Cuna
>  /`. \/ .'\
> /   '`'`   \
> |  \'`'`/  |
> |  |'`'`|  |
>  \/`'`'`'\/
> ==(((==)))===================================+===========================
> ! Dr.Víctor Luaña, in silico chemist & prof. !
> ! Departamento de Química Física y Analítica !
> ! Universidad de Oviedo, 33006-Oviedo, Spain !
> ! e-mail:  <victor at fluor.quimica.uniovi.es>  !
> ! phone: +34-985-103491  fax: +34-985-103125 !
> +--------------------------------------------+
>  GroupPage: <http://azufre.quimica.uniovi.es/>
>  Articles:  <http://scholar.google.com/citations?user=Ibl1BWAAAAAJ&hl=es>
>  git-hub:   <https://github.com/aoterodelaroza>
>  ORCID: 0000-0003-4585-4627; RID: H-2045-2015
>
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