Dear Prof Blaha and WIEN2k users,<div><br></div><div><br></div><div><br></div><div> During OPTIC run I am having problem. I could not understand the source of it from userguide and also the previous mailing list so I decided to put it in mailing list. Hopefully you can help me solving this.</div>
<div> I want to obtain XMCD for Fe2P (<a href="http://s.gr">s.gr</a>. 189). I ran "runsp_lapw -c -p ". And after converging the scf cycle, I initialized for SO, with magnetic direction along (0, 0, 1), and ran SO. "runsp_lapw -c -so", then changed, case.in2c, case.in1c, case.ksym, case.inc. Finally ran "runsp_lapw -so -c -s lapw1 -e lcore". Notice that, I ran normal scf cycle with '-p' tag but later without it, so that the necessary weight, vector, corewf files are generated. But putting the following case.inop </div>
<div>-------------------------------------------------------------------------------------------------------------------------------------------------------------------</div><div><div>99999 1 number of k-points, first k-point</div>
<div>-5.0 5.0 380 Emin, Emax for matrix elements, NBvalMAX</div><div>XMCD 1 L23</div><div>2 number of choices (columns in *outmat): 2: hex or tetrag. case</div><div>1 Re xx</div><div>3 Re zz</div>
<div>OFF ON/OFF writes MME to unit 4</div></div><div>------------------------------------------------------------------------------------------------------------------------------------------------------------------</div>
<div>I got error while running, "x optic -c -so -up"</div><div><br></div><div>------------------------------------------------------------------------------------------------------------------------------------------------------------------</div>
<div><div>module: Command not found.</div><div>forrtl: severe (64): input conversion error, unit 35, file /home/mhgdroy/wiensample/sample/fe2p/xmcd/test1/sample1-so/sample1-so.corewfup</div><div>Image PC Routine Line Source</div>
<div>opticc 00000000004E9F8D Unknown Unknown Unknown</div><div>opticc 00000000004E8A95 Unknown Unknown Unknown</div><div>opticc 0000000000492AB0 Unknown Unknown Unknown</div>
<div>opticc 000000000045217A Unknown Unknown Unknown</div><div>opticc 0000000000451970 Unknown Unknown Unknown</div><div>opticc 00000000004715B3 Unknown Unknown Unknown</div>
<div>opticc 000000000046E96F Unknown Unknown Unknown</div><div>opticc 000000000043C80A cor_mat_ 220 sph-UPcor_tmp.f</div><div>opticc 000000000041DB25 MAIN__ 459 opmain.f</div>
<div>opticc 000000000040362C Unknown Unknown Unknown</div><div>libc.so.6 00002B20F5692C8D Unknown Unknown Unknown</div><div>opticc 0000000000403529 Unknown Unknown Unknown</div>
<div>--------------------------------------------------------------------------------------------------------------------------------------------------------------------</div><div>I checked my case.corewfup file, it is properly written. Then where the error is coming from? Thank you very much in advance.</div>
<div><br></div><div><br></div><div>With kind regards,</div><div><font color="#009900" face="georgia, serif">Prasenjit Roy</font><div><font color="#009900" face="georgia, serif">Electronic Structures of Materials</font></div>
<div><font color="#009900" face="georgia, serif">Radboud University</font></div><div><font color="#009900" face="georgia, serif">Nijmegen</font></div><div><font face="georgia, serif"><span style="font-size:12px;background-color:rgb(255,255,255)"><font color="#ff0000">+</font><font color="#009900">31 (0) 24 36 </font></span><span style="color:rgb(0,153,0);background-color:rgb(255,255,255);font-size:12px">52805</span></font></div>
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