<html><head></head><body><div style="color:#000; background-color:#fff; font-family:標楷體, dfkai-sb;font-size:16px"><div id="yui_3_16_0_ym19_1_1502748198956_3036">Dear wien2k experts</div><div id="yui_3_16_0_ym19_1_1502748198956_3249"><br></div><div id="yui_3_16_0_ym19_1_1502748198956_3250" dir="ltr">I am trying to calculate the optical absorption spectrum of my sample. I completed the SCF run with hubbard-U and spin orbital coupling in a parallel calculation. Then I performed the below through terminal<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3331">x lapw1 -p -up -orb<br id="yui_3_16_0_ym19_1_1502748198956_3395">x lapw1 -p -dn -orb<br id="yui_3_16_0_ym19_1_1502748198956_3396">x lapwso -p -up -orb<br id="yui_3_16_0_ym19_1_1502748198956_3397">x lapw2 -p -so -fermi -up<br id="yui_3_16_0_ym19_1_1502748198956_3398">x lapw2 -p -so -fermi -dn<br id="yui_3_16_0_ym19_1_1502748198956_3399">x lcore -up<br id="yui_3_16_0_ym19_1_1502748198956_3400">x lcore -dn<br id="yui_3_16_0_ym19_1_1502748198956_3401">x opticc -p -so -up</div><div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3445">x joint -up <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3450"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3458">But then when I run "addjoint-updn_lapw" it is giving me "The required files case.jointup/dn are not present (or empty). Exit"</div><div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3485"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3516">However I am not sure whether I need to do that step. because in the userguide it is not there and the comment for optic/joint/ kram is " Note: In spin-polarized cases with spin-orbit only one call to optic, joint and/or kram (either up or down) is necessary, since the spins are not independent any more and both vector-files are used at the same time."</div><div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3591"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3613">But I thought to run addjoint-updn_lapw because it is in the w2web calculation. However if i run x kram -up after x joint -up (skipping adjoint-updn_lapw) it creates case.absorbup epsilup reflectivityup ant etc. <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3693"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3748"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3723">Can someone please answer me whether the adjoint-updn_lapw is not required in the SO calculation.? Thank you in advance.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3722"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3732">Prasad J</div><div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3731">PhD Candidate</div><div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3740">University of Regina<br></div></div></body></html>