<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_1499541268055_80583"><br></div><div id="yui_3_16_0_ym19_1_1499541268055_80628">Dear Dr. Abo</div><div id="yui_3_16_0_ym19_1_1499541268055_83868"><br></div><div id="yui_3_16_0_ym19_1_1499541268055_80631">Thank you very much for your advice. My calculation didn't crash when I change case.inso with NX=0 and deleting NX1.</div><div id="yui_3_16_0_ym19_1_1499541268055_83870">So far I have run : <br></div><div id="yui_3_16_0_ym19_1_1499541268055_84251" dir="ltr">1. SCF with sp/hubbard-U/SO</div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_84584">2. x kgen -so</div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_85459">#changed TOT to FERMI in case.in2c<br></div><div id="yui_3_16_0_ym19_1_1499541268055_84222" dir="ltr">3. x lapw1 -up<br id="yui_3_16_0_ym19_1_1499541268055_84244">4. x lapw1 -dn<br id="yui_3_16_0_ym19_1_1499541268055_84245">5. x lapwso -up<br id="yui_3_16_0_ym19_1_1499541268055_84246">6. x lapw2 -so -fermi -up<br id="yui_3_16_0_ym19_1_1499541268055_84247">7. x lapw2 -so -fermi -dn<br id="yui_3_16_0_ym19_1_1499541268055_84248">8 x lcore -up<br id="yui_3_16_0_ym19_1_1499541268055_84249">9. x lcore -dn</div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_86324"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_86325">Those jobs finished successfully. log file shows it (copied below) <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_86855"> LAPW1 END<br id="yui_3_16_0_ym19_1_1499541268055_86882">4878.000u 20.900s 1:21:40.75 99.9% 0+0k 0+5080656io 0pf+0w<br id="yui_3_16_0_ym19_1_1499541268055_86883"> LAPW1 END<br id="yui_3_16_0_ym19_1_1499541268055_86884">4740.017u 20.368s 1:19:21.83 99.9% 0+0k 0+5073720io 0pf+0w<br id="yui_3_16_0_ym19_1_1499541268055_86885">LAPWSO END<br id="yui_3_16_0_ym19_1_1499541268055_86886">591.002u 11.949s 10:04.62 99.7% 0+0k 2920+17527328io 1pf+0w<br id="yui_3_16_0_ym19_1_1499541268055_86887">LAPW2 - FERMI; weighs written<br id="yui_3_16_0_ym19_1_1499541268055_86888">0.638u 0.053s 0:01.05 64.7% 0+0k 0+11440io 0pf+0w<br id="yui_3_16_0_ym19_1_1499541268055_86889">LAPW2 - FERMI; weighs written<br id="yui_3_16_0_ym19_1_1499541268055_86890">0.624u 0.055s 0:00.70 95.7% 0+0k 0+11440io 0pf+0w<br id="yui_3_16_0_ym19_1_1499541268055_86891"> CORE END<br id="yui_3_16_0_ym19_1_1499541268055_86892">0.060u 0.011s 0:00.11 63.6% 0+0k 0+760io 0pf+0w<br id="yui_3_16_0_ym19_1_1499541268055_86893"> CORE END<br id="yui_3_16_0_ym19_1_1499541268055_86894">0.050u 0.011s 0:00.18 33.3% 0+0k 0+760io 0pf+0w<br></div><div id="yui_3_16_0_ym19_1_1499541268055_84221"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80632">But now when "x opticc -so -orb -up " it keep crashing. I do not have case.vectorsoup file really. How I create it.?</div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80633"><br id="yui_3_16_0_ym19_1_1499541268055_80634"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80635">ERROR:</div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80636"><br id="yui_3_16_0_ym19_1_1499541268055_80637"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80638">'OPTIC' - can't open unit: 10 <br id="yui_3_16_0_ym19_1_1499541268055_80639"> 'OPTIC' - filename: /scratch/10820461.yak.local/SCFsp-U-SO.vectorsoup <br id="yui_3_16_0_ym19_1_1499541268055_80640"> 'OPTIC' - status: OLD form: UNFORMATTED<br id="yui_3_16_0_ym19_1_1499541268055_80641"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80642"><br id="yui_3_16_0_ym19_1_1499541268055_80643"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80644"><br id="yui_3_16_0_ym19_1_1499541268055_80645"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80646">I have case.inop in the folder. It is copied below. My system is orthorhombic, so I believe I have to get xx,yy,zz only.<br id="yui_3_16_0_ym19_1_1499541268055_80647"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80648"><br id="yui_3_16_0_ym19_1_1499541268055_80649"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80650">99999 1 number of k-points, first k-point<br id="yui_3_16_0_ym19_1_1499541268055_80651">-5.0 3.0 9999 Emin, Emax for matrix elements, NBvalMAX<br id="yui_3_16_0_ym19_1_1499541268055_80652">3 number of choices (columns in *outmat): 2: hex or tetrag. case<br id="yui_3_16_0_ym19_1_1499541268055_80653">1 Re xx<br id="yui_3_16_0_ym19_1_1499541268055_80654">2<br id="yui_3_16_0_ym19_1_1499541268055_80655">3 Re zz<br id="yui_3_16_0_ym19_1_1499541268055_80656">OFF ON/OFF writes MME to unit 4</div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80657"><br id="yui_3_16_0_ym19_1_1499541268055_80658"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80659"><br id="yui_3_16_0_ym19_1_1499541268055_80660"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80661">I have other two questions too. Sorry for too many questions. But I really need to get confirm these.<br id="yui_3_16_0_ym19_1_1499541268055_80662"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80663"><br id="yui_3_16_0_ym19_1_1499541268055_80664"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80665">1. In my case I have all spin/Hubbard-U/SO. So do I need to add "-so -orb" with kgen, lapw1 -up/dn and lapw2 -up/dn ?</div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80666">02.
When compare userguide(PG177) with interface, in w2web there is an
additional step to add both spins before "kram". So if it needs how do I
do that when I run the commands through terminal?</div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80667"><br id="yui_3_16_0_ym19_1_1499541268055_80668"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80669">Thank you for your guidance.</div>Chami<div id="yui_3_16_0_ym19_1_1499541268055_80582"><br></div><div id="yui_3_16_0_ym19_1_1499541268055_87224"><br></div></div></body></html>