Dear Dr. Abo Thank you for your instruction. I already have tried that post in the forum. It also gave me the same error for "x lapwso -up". About the inso file; Yes I do have case.inso in the working directory and it is copied bellow. Please have a look on it and please tell me if something is wrong in it. In my system I have two uranium and five oxygen. If I am correct, I should not add RLO in optics, and so, I believe the last three lines are correct.
WFFIL 4 1 0 llmax,ipr,kpot -12.0000 5.0000 emin,emax (output energy window) 0. 1. 0. direction of magnetization (lattice vectors) NX number of atoms for which RLO is added NX1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times 0 0 0 0 0 number of atoms for which SO is switch off; atoms Thank you in advance. Chami On Thursday, July 6, 2017 12:35 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: 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 in the 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-boun...@zeus.theochem.tuwien.ac.at> on behalf of Karel Vyborny <vybor...@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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html