[Wien] Fw: Optical property calculation when spin orbit added

[Gavin Abo]

It has been awhile such that I don't remember, but I believe it was 
recommended not to use runsp_lapw with "-s lapw1 -e lcore" anymore as 
seen inthe post at [1] even though you still find a reference to it in 
the WIEN2k 17.1 usersguide under the optic section "8.17.1 Execution" on 
page 177 [2].

However, the above issue might come later after you have addressed the 
current problem.  The error shows that there is a problem with your 
SCFsp-U-SO.inso.  Do you still have the file in your WIEN2k working 
directory from when it was created by initso_lapw?  Perhaps it got moved 
when you did the save_lapw.

[1] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12365.html

[2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf

On 7/6/2017 9:25 AM, shaymlal dayananda wrote:
> Dear Dr. Karel
>
> Thank you very much for your support. I tried your method. But command 
> " runsp_lapw -s lapw1 -e lcore -orb -so" didn't complete.
> The error is copied below.
>
>  LAPW1 END
> 3730.384u 22.548s 1:02:35.44 99.9%      0+0k 112072+4310136io 8pf+0w
>  LAPW1 END
> 3711.461u 21.067s 1:02:13.63 99.9%      0+0k 114088+4310888io 12pf+0w
> forrtl: severe (64): input conversion error, unit 5, file SCFsp-U-SO.inso
> Image              PC                Routine Line        Source
> lapwso             0000000000477C6A  Unknown Unknown  Unknown
> lapwso             0000000000475867  Unknown Unknown  Unknown
> lapwso             000000000041D3C8 init_                     124  init.F
> lapwso             0000000000422A66 MAIN__                    185  
> lapwso.F
> lapwso             0000000000404706  Unknown Unknown  Unknown
> libc.so.6          00002B6606CF8D1D  Unknown Unknown  Unknown
> lapwso             00000000004045B9  Unknown Unknown  Unknown
> 0.053u 0.021s 0:00.89 7.8%      0+0k 3032+16io 4pf+0w
>
> >   stop error
>
> I already have completed and saved the SCF for spin polarized 
> calculation with hubbard-U and SO. When I follow the interface it 
> crashed at "view case.outputjoint". It says /cann't open case.outputjoint/
> /
> /
> Thank you for your great help.
>
> Chami
>
>
>
> ________________________________________
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at 
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of Karel 
> Vyborny <vybornyk at fzu.cz <mailto:vybornyk at fzu.cz>>
> Sent: Wednesday, July 5, 2017 7:33 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Optical property calculation when spin orbit added
>
> Hello Chami,
> here's an example of command sequence I used recently (using version 14)
> to calculate case.epsilonup with both SO and Hubbard U.
>
> init_lapw
> initso_lapw
> runsp_lapw -orb -so
> # edit case.in2c (replace TOT by FERMI)
> runsp_lapw -s lapw1 -e lcore -orb -so
> x optic -c -orb -so -up
> x joint -orb -so -up
> x kram -up
>
> Hope it helps. Ask me (preferably on my private email) if you also want to
> check the input files.
>
> Karel
>
>
>
>
> --- x ---
> dr. Karel Vyborny
> Fyzikalni ustav AV CR, v.v.i.
> Cukrovarnicka 10
> Praha 6, CZ-16253
> tel: +420220318459
>
>
> On Tue, 4 Jul 2017, shaymlal dayananda wrote:
>
> > Dear Prof. Blaha and developers.
> >
> > I am using Wien2k 14.1 version. I need to calculate the optical 
> absorption
> > spectrum of a SPIN POLARIZED (sp) system with spin orbital (SO) coupling
> > and  hubbard-U. I finished a SCF calculation with sp,SO, and hubbard U.
> > Now I want to calculate the absorption spectrum. I followed the 
> userguide
> > and continued with the given steps (pg 173). But it gave me errors. 
> When I
> > go trough the forum, I noticed some steps are changed. But I 
> couldn't catch
> > the correct way. I tried several suggestions, but all failed.
> >
> > Could you please let me know the correct way to follow for absorption
> > spectrum for a system with SP, SO and Hubbard-U added. ?
> >
> > Thank you in advance.
> >
> > Chami
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