<div dir="ltr"><font size="4">Hello,</font><div><font size="4"><br></font></div><div><font size="4">I assume that you are still waiting for a response.</font></div><div><font size="4">See below:</font></div><div><br></div><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div style="color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:"times new roman","new york",times,serif;font-size:16px"><div id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_84221"><br></div><div dir="ltr" id="gmail-m_-5401918860888929299yui_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></div></blockquote><div><br></div><div><font size="4">Your command "<span style="color:rgb(0,0,0);font-family:"times new roman","new york",times,serif">x opticc -so -orb -up" looks wrong. You have an extra c with optic and -orb is not valid with optic.</span></font></div><div><span style="color:rgb(0,0,0);font-family:"times new roman","new york",times,serif"><font size="4">It should be instead: x optic -so -up</font></span></div><div><font size="4"><span style="color:rgb(0,0,0);font-family:"times new roman","new york",times,serif">[Possible switches with optic are: </span><font color="#000000" face="times new roman, new york, times, serif">-c -up/-dn -so -p -hf ]</font></font></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div style="color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:"times new roman","new york",times,serif;font-size:16px"><div dir="ltr" id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80633"><br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80634"></div><div dir="ltr" id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80635">ERROR:</div><div dir="ltr" id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80636"><br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80637"></div><div dir="ltr" id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80638">'OPTIC' - can't open unit: 10 <wbr> <br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80639"> 'OPTIC' - filename: /scratch/10820461.yak.local/<wbr>SCFsp-U-SO.vectorsoup <br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80640"> 'OPTIC' - status: OLD form: UNFORMATTED<br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80641"></div><div dir="ltr" id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80642"><br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80643"></div><div dir="ltr" id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80644"><br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80645"></div><div dir="ltr" id="gmail-m_-5401918860888929299yui_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="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80647"></div><div dir="ltr" id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80648"><br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80649"></div><div dir="ltr" id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80650">99999 1 number of k-points, first k-point<br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80651">-5.0 3.0 9999 Emin, Emax for matrix elements, NBvalMAX<br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80652">3 number of choices (columns in *outmat): 2: hex or tetrag. case<br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80653">1 Re xx<br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80654">2 <b><u>Re yy</u></b><br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80655">3 Re zz<br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80656">OFF ON/OFF writes MME to unit 4</div></div></div></blockquote><div><br></div><div><font size="4">In your case.inop file, you forgot to mention Re yy. </font></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div style="color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:"times new roman","new york",times,serif"><div dir="ltr" id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80657"><br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80658"></div><div dir="ltr" id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80659" style="font-size:16px"><br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80660"></div><div dir="ltr" id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80661" style="font-size:16px">I have other two questions too. Sorry for too many questions. But I really need to get confirm these.<br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80662"></div><div dir="ltr" id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80663" style="font-size:16px"><br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80664"></div><div dir="ltr" id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80665" style="font-size:16px">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></div></blockquote><div><br></div><div><font size="4">You can not add -so with lapw1.</font></div><div><font size="4">The possible switche with lapw1 and lapw2 are:</font></div><div><font size="4"><br></font></div><div><font size="4">x lapw1 -c -up/-dn -it -noHinv -noHinv0 -p -nohns -orb -band -nmat_only -nmr<br></font></div><div><font size="4"><br></font></div><div><font size="4">x lapw2 x -c -up/-dn -p -so -orb -qtl -alm -almd -qdmft -fermi -efg -hf -redklist -band </font></div><div><font size="4"><br></font></div><div><font size="4">You can check by typing on terminal "x -h AAAA" where AAAA is name of the programe. </font></div><div><br></div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div style="color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:"times new roman","new york",times,serif"><div dir="ltr" id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80666" style="font-size:16px">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="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80667" style="font-size:16px"><br id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80668"></div></div></div></blockquote><div><br></div><div><font size="4">Simply run the command on terminal: addjoint-updn_lapw</font></div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div style="color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:"times new roman","new york",times,serif"><div dir="ltr" id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80667" style="font-size:16px"></div><div dir="ltr" id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80669" style="font-size:16px">Thank you for your guidance.</div><span style="font-size:16px">Chami</span><div id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80582" style="font-size:16px"><br></div></div></div></blockquote><div><br></div><div><font size="4">Regards</font></div><div><font size="4">Bhamu </font></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div style="color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:"times new roman","new york",times,serif"><div id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_80582" style="font-size:16px"></div><div id="gmail-m_-5401918860888929299yui_3_16_0_ym19_1_1499541268055_87224" style="font-size:16px"><br></div></div></div><br>______________________________<wbr>_________________<br>
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