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

[shaymlal dayananda]

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> on behalf of Karel Vyborny <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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