<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1499354331453_8197" dir="ltr"><span id="yui_3_16_0_ym19_1_1499354331453_8291">Dear Dr. Karel</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8292"><span id="yui_3_16_0_ym19_1_1499354331453_8291"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8378"><span id="yui_3_16_0_ym19_1_1499354331453_8291">Thank you very much for your support. I tried your method. But command " runsp_lapw -s lapw1 -e lcore -orb -so" didn't complete. </span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8706"><span id="yui_3_16_0_ym19_1_1499354331453_8291">The error is copied below.</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8705"><span id="yui_3_16_0_ym19_1_1499354331453_8291"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8755"><span id="yui_3_16_0_ym19_1_1499354331453_8291"> LAPW1 END<br id="yui_3_16_0_ym19_1_1499354331453_8739">3730.384u 22.548s 1:02:35.44 99.9% 0+0k 112072+4310136io 8pf+0w<br id="yui_3_16_0_ym19_1_1499354331453_8740"> LAPW1 END<br id="yui_3_16_0_ym19_1_1499354331453_8741">3711.461u 21.067s 1:02:13.63 99.9% 0+0k 114088+4310888io 12pf+0w<br id="yui_3_16_0_ym19_1_1499354331453_8742">forrtl: severe (64): input conversion error, unit 5, file SCFsp-U-SO.inso<br id="yui_3_16_0_ym19_1_1499354331453_8743">Image PC Routine Line Source <br id="yui_3_16_0_ym19_1_1499354331453_8744">lapwso 0000000000477C6A Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1499354331453_8745">lapwso 0000000000475867 Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1499354331453_8746">lapwso 000000000041D3C8 init_ 124 init.F<br id="yui_3_16_0_ym19_1_1499354331453_8747">lapwso 0000000000422A66 MAIN__ 185 lapwso.F<br id="yui_3_16_0_ym19_1_1499354331453_8748">lapwso 0000000000404706 Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1499354331453_8749">libc.so.6 00002B6606CF8D1D Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1499354331453_8750">lapwso 00000000004045B9 Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1499354331453_8751">0.053u 0.021s 0:00.89 7.8% 0+0k 3032+16io 4pf+0w<br id="yui_3_16_0_ym19_1_1499354331453_8752"><br id="yui_3_16_0_ym19_1_1499354331453_8753">> stop error<br id="yui_3_16_0_ym19_1_1499354331453_8754"></span></div><div class="qtdSeparateBR" id="yui_3_16_0_ym19_1_1499354331453_8243"><br><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_9492">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 <i>cann't open case.outputjoint</i></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_10097"><i><br></i></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_10079">Thank you for your great help.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_10096"><br></div><div dir="ltr">Chami<br></div></div> <div class="yahoo_quoted" id="yui_3_16_0_ym19_1_1499354331453_8200" style="display: block;"> <div style="font-family: times new roman, new york, times, serif; font-size: 16px;" id="yui_3_16_0_ym19_1_1499354331453_8199"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;" id="yui_3_16_0_ym19_1_1499354331453_8198"><br><br> <div class="y_msg_container" id="yui_3_16_0_ym19_1_1499354331453_8371"><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8790"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8370">________________________________________<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8789">From: Wien <<a ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" id="yui_3_16_0_ym19_1_1499354331453_8788">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Karel Vyborny <<a ymailto="mailto:vybornyk@fzu.cz" href="mailto:vybornyk@fzu.cz">vybornyk@fzu.cz</a>><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8793">Sent: Wednesday, July 5, 2017 7:33 AM<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8792">To: A Mailing list for WIEN2k users<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8791">Subject: Re: [Wien] Optical property calculation when spin orbit added<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_10104"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8812">Hello Chami,<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8813">here's an example of command sequence I used recently (using version 14)<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8771">to calculate case.epsilonup with both SO and Hubbard U.<br></div><div dir="ltr"><br></div><div dir="ltr">init_lapw<br></div><div dir="ltr">initso_lapw<br></div><div dir="ltr">runsp_lapw -orb -so<br></div><div dir="ltr"># edit case.in2c (replace TOT by FERMI)<br></div><div dir="ltr">runsp_lapw -s lapw1 -e lcore -orb -so<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_10103">x optic -c -orb -so -up<br></div><div dir="ltr">x joint -orb -so -up<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8772">x kram -up<br></div><div dir="ltr"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_9926">Hope it helps. Ask me (preferably on my private email) if you also want to<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_9491">check the input files.<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_9490"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8979">Karel<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_9489"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8978">--- x ---<br></div><div dir="ltr">dr. Karel Vyborny<br></div><div dir="ltr">Fyzikalni ustav AV CR, v.v.i.<br></div><div dir="ltr">Cukrovarnicka 10<br></div><div dir="ltr">Praha 6, CZ-16253<br></div><div dir="ltr">tel: +420220318459<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">On Tue, 4 Jul 2017, shaymlal dayananda wrote:<br></div><div dir="ltr"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8977">> Dear Prof. Blaha and developers.<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_9488">><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_9487">> I am using Wien2k 14.1 version. I need to calculate the optical absorption<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_9486">> spectrum of a SPIN POLARIZED (sp) system with spin orbital (SO) coupling<br></div><div dir="ltr">> and hubbard-U. I finished a SCF calculation with sp,SO, and hubbard U.<br></div><div dir="ltr">> Now I want to calculate the absorption spectrum. I followed the userguide<br></div><div dir="ltr">> and continued with the given steps (pg 173). But it gave me errors. When I<br></div><div dir="ltr">> go trough the forum, I noticed some steps are changed. But I couldn't catch<br></div><div dir="ltr">> the correct way. I tried several suggestions, but all failed.<br></div><div dir="ltr">><br></div><div dir="ltr">> Could you please let me know the correct way to follow for absorption<br></div><div dir="ltr">> spectrum for a system with SP, SO and Hubbard-U added. ?<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8973">><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8972">> Thank you in advance.<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8971">><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8974">> Chami<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8975">><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8976">><br></div><div dir="ltr">><br></div><div dir="ltr">><br></div><br><br></div> </div> </div> </div></div></body></html>