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 <[email protected]> on behalf of Karel Vyborny <[email protected]> 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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