<div dir="ltr">Dear Prof. Victor,<div>Thank you for providing refrence material.</div><div><br></div><div>But test rmt_package is not working well with latest Wien2k code.</div><div><br></div><div>I tried to optimise rmt but I see here that it run rmt for max 4 non-equivalent atoms unit cell only.</div><div><div>Sorry: Not realized for more 3 atomes </div></div><div><br></div><div>Then I tried for MgO and got the following error:</div><div><br></div><div><div><br></div><div>>>>>>>>>>> Mg 1 >>>>>>>>>>>></div><div>>>>>>>>>>> O 2 >>>>>>>>>>>></div><div># rmt( Mg ) | E_tot (Ry) </div><div>#################|###################</div><div># rmt( O ) | E_tot (Ry) </div><div>#################|###################</div><div> </div><div><br></div><div>press RETURN to continue</div><div>"e_rmt_plot.gnu", line 5: warning: Skipping data file with no valid points</div><div><br></div><div>plot "Mg" title " " w l </div><div> ^</div><div>"e_rmt_plot.gnu", line 5: x range is invalid</div><div><br></div><div>"e_rmt_plot.gnu", line 7: warning: Skipping data file with no valid points</div><div>"e_rmt_plot.gnu", line 7: warning: Skipping data file with no valid points</div><div>"e_rmt_plot.gnu", line 7: warning: Skipping data file with no valid points</div><div>"e_rmt_plot.gnu", line 7: warning: Skipping data file with no valid points</div><div><br></div><div>plot "Mg" title "" w l ,"Mg" title "Mg ", "O" title "" w l ,"O" title "O "</div><div> ^</div><div>"e_rmt_plot.gnu", line 7: x range is invalid</div><div><br></div><div>===========================================================</div><div><br></div><div> out data in: </div><div> MgO.analysis_* </div><div> Mg </div><div> O </div><div> </div><div> <a href="http://rmt_ene_plot.ps">rmt_ene_plot.ps</a></div><div><br></div><div>Check carefully the result, if there are any problem send me</div><div> </div><div>===========================================================</div><div> </div><div>Note </div><div>=====</div><div> For more points, you can run directly the command line: rmt_opt_lapw </div><div>in this case, the calculation will be started from the last point, the new calculation </div><div>will be added to the old (update ).</div><div> if you run the command line rmt_setup_lapw the old calculation will be </div><div>formated and the calculation will be started from the first point </div><div> </div><div><br></div><div>kcbhamu@Lenovo-B570:~/rmt_opt/MgO$ </div></div><div><br></div><div>Could you please suggest me where is the problem?</div><div><br></div><div>Bhamu</div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><span style="color:rgb(0,0,0)"><br>------------------------------------------------<br>Dr. K. C. Bhamu<br>(UGC-Dr. D. S. Kothari Postdoc Fellow)<br>Department of Physics<br>Goa University, Goa-403 206<br>India<br>Mob. No. +91-9975238952</span></div></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Tue, May 9, 2017 at 11:37 PM, Víctor Luaña Cabal <span dir="ltr"><<a href="mailto:victor@fluor.quimica.uniovi.es" target="_blank">victor@fluor.quimica.uniovi.es</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">On Tue, May 09, 2017 at 10:15:22PM +0530, Dr. K. C. Bhamu wrote:<br>
> Thank you Prof. Peter for detailed reply,<br>
> May be I still have some doubts on symmetries and need to read some<br>
> literature.<br>
> For meanwhile, from literature I came to know that the distortion in my<br>
> doped structure "change in unit cell ("lattice parameters and angles")"<br>
> may occur depending on size effects, deviations from the ideal composition<br>
> and the JTE etc.<br>
><br>
> So what I am doing is good and there is no way to preserve the same SG/unit<br>
> cell.<br>
><br>
> I tried to maintain the original structure and got below warnings which<br>
> support my above understanding:<br>
><br>
<br>
Dr. Bhamu,<br>
<br>
It is a cultural division, but crystalographers have a better<br>
perspective, in my opinion, than solid state physicists on the<br>
description of solids. Traditionally solid state teory has been very<br>
much related to the treatement of simple structures and only recently<br>
complex crystals have been affordable to quantum treatment.<br>
<br>
You have an excellent test: "Fundamentals of crystallography" by C.<br>
Giacovazzo et al.<br>
"Chapter 1: symmetry of crystals" is a must reading if you want to master<br>
the subject.<br>
<br>
wien2k interface started from the perspective of treating simple solids,<br>
but a crystallographicaly adapted code could be able to deal with<br>
something like<br>
<br>
crystal<br>
spacegroup F m -3 m<br>
cell a<br>
atom Cr 0 0 0<br>
atom B 0.5 0.5 0.5<br>
optimize a<br>
end<br>
<br>
So you should take account of: (a) the space group; (b) the celll parameters<br>
compatible with the space group; (c) the Wyckoff positions occupied in<br>
your structure. The Bilbao crystallographic server has a lot of tools:<br>
<br>
<<a href="http://www.cryst.ehu.es/#retrievaltop" rel="noreferrer" target="_blank">http://www.cryst.ehu.es/#<wbr>retrievaltop</a>><br>
<br>
In this case the WYCKPOS tool provides the starting information.<br>
<br>
Alberto Otero-de-la-Roza developed some time ago a runwien interface for<br>
wien2k that was able to do a restricted version of this approach. It was<br>
part of his PhD thesis, in fact. One in 8 or 9 chapters. That interface<br>
was published as<br>
<br>
@article{<wbr>OterodelaRoza2009RunwienAT,<br>
title={Runwien: a text-based interface for the WIEN package},<br>
author={A. Otero-de-la-Roza and V{\'i}ctor Lua{\~n}a},<br>
journal={Computer Physics Communications},<br>
year={2009},<br>
volume={180},<br>
pages={800-812}<br>
}<br>
<br>
The source can be found in<br>
<br>
<<a href="https://github.com/aoterodelaroza/runwien" rel="noreferrer" target="_blank">https://github.com/<wbr>aoterodelaroza/runwien</a>><br>
<br>
but some adaptation *may* be needed for the current wien2k.<br>
<br>
Best regards,<br>
Dr. Víctor Luaña<br>
--<br>
. . "De la cuna a la tumba es una escuela, por eso lo que llamas<br>
/ `' \ problemas son lecciones."<br>
/(o)(o)\ -- Facundo Cabral, Cuna<br>
/`. \/ .'\<br>
/ '`'` \<br>
| \'`'`/ |<br>
| |'`'`| |<br>
\/`'`'`'\/<br>
==(((==)))====================<wbr>===============+==============<wbr>=============<br>
! Dr.Víctor Luaña, in silico chemist & prof. !<br>
! Departamento de Química Física y Analítica !<br>
! Universidad de Oviedo, 33006-Oviedo, Spain !<br>
! e-mail: <<a href="mailto:victor@fluor.quimica.uniovi.es">victor@fluor.quimica.uniovi.<wbr>es</a>> !<br>
! phone: +34-985-103491 fax: +34-985-103125 !<br>
+-----------------------------<wbr>---------------+<br>
GroupPage: <<a href="http://azufre.quimica.uniovi.es/" rel="noreferrer" target="_blank">http://azufre.quimica.uniovi.<wbr>es/</a>><br>
Articles: <<a href="http://scholar.google.com/citations?user=Ibl1BWAAAAAJ&hl=es" rel="noreferrer" target="_blank">http://scholar.google.com/<wbr>citations?user=Ibl1BWAAAAAJ&<wbr>hl=es</a>><br>
git-hub: <<a href="https://github.com/aoterodelaroza" rel="noreferrer" target="_blank">https://github.com/<wbr>aoterodelaroza</a>><br>
ORCID: 0000-0003-4585-4627; RID: H-2045-2015<br>
<br>
______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.<wbr>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/index.html</a><br>
</blockquote></div><br></div>