[Wien] Wrong band structure

[delamora]

Now I see, thank you.
I usually run from the terminal
              nohup runsp -so -orb -p &
so I had not seen this possibility.


________________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Gavin Abo <gsabo at crimson.ua.edu>
Enviado: lunes, 5 de octubre de 2015 01:18 p. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Wrong band structure

If you click on "run SCF" in the left menu of w2web, are the "parallel",
"spinorbit", "spin polarized", and "orbital pot (DFT+U)" boxes checked
on the SCF Cycle page?  If not, you can check the boxes next to them
(except "parallel" might have to be changed using "change session" in
the left menu). After that, check the box next to "only save
parameters", click the "start SCF cycle" button, then click back on
"Bandstructure" in the left menu.  Then, you should see "x lapwso -up
-p" (with a checked "orb" box next to it) on the Band structure page.

On 10/5/2015 10:45 AM, delamora wrote:
> Yes, you are right, but the problem is that I used the navigator and the lapwso step is not there.
> ________________________________________
> You probably missed the lapwso step:
>
> x lapw1 -band -p -up
> x lapw1 -band -p -dn
> x lapwso -up -orb -p
> x spaghetti -up -p -so
>
> On 10/03/2015 08:48 PM, delamora wrote:
>> Dear Dr. Blaha,
>> I found what I think is a problem in bandstructure plots:
>> I calculated BaRuO3 with "-so -orb" which is a cubic perovskite.
>> When I plotted the band structure I put
>> "x spaghetti -up -p" without the "so" option and the plot came ok, but
>> "x spaghetti -up -p" with the "so" option then the plot came wrong, it
>> was done with BaRuO3.klist and not with the BaRuO3.klist_band.
>> I attach the result.
>> Pablo de la Mora
>>
>>
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> --
>
>                                         P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --------------------------------------------------------------------------
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