<div>The two C atoms are inequivalent that could be labeled as 1 and 2 as follows. The following structure file does run with no error within runsp_lapw as well as run_lapw.</div> <div><BR>Title<BR>H LATTICE,NONEQUIV.ATOMS: 2 194 P63/mmc<BR>MODE OF CALC= unit=bohr<BR> 4.648728 4.648728 14.550897 90.000000 90.000000120.000000<BR>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.75000000<BR> MULT= 2 ISPLIT= 4<BR> -1: X=0.00000000 Y=0.00000000 Z=0.25000000<BR>C 1 NPT= 781 R0=0.00010000 RMT= 1.3300 Z: 6.0<BR>LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000<BR> 0.0000000 1.0000000 0.0000000<BR> 0.0000000 0.0000000 1.0000000<BR>ATOM -2: X=0.33333333 Y=0.66666667 Z=0.75000000<BR> MULT= 2 ISPLIT= 4<BR> -2: X=0.66666667 Y=0.33333333 Z=0.25000000<BR>C 2 NPT= 781 R0=0.00010000 RMT= 1.3300 Z: 6.0<BR>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR> 0.0000000 1.0000000
0.0000000<BR> 0.0000000 0.0000000 1.0000000<BR></div> <div> </div> <div> </div> <div> </div> <div><BR><B><I>Bhagawan Sahu <brsahu@physics.utexas.edu></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"><BR>Dear w2kusers,<BR><BR>I compiled successfully the latest version of wien2k code on IBM power5.<BR><BR>I tested the code 4 carbon atom/unit cell (in bulk graphite structure), <BR>spin-unpolarized, spin-unpolarized+spin-orbit. It works.<BR><BR>However, when I (just for testing) use "runsp_lapw' it gives error in <BR>mixer.<BR>(To do the spin-polarized calculation, I did the initilization again in a <BR>new <BR>directory to avoid the mix-up but this time with dstart -up and dstart-dn. <BR>The outputs <BR>of the initialization are generated
properly)<BR><BR><BR>'MIXER' - can't open unit: 7<BR>'MIXER' - filename: C_HEX.inc<BR><BR>I checked file C_HEX.inc exists in the working directory and it is not <BR>empty.<BR><BR>I tested it on 4 processors as well as serial mode but it stops with the <BR>above error both ways.<BR><BR>the :log file<BR><BR>on May 15 20:42:40 CDT 2006> (x) nn<BR>Mon May 15 20:42:50 CDT 2006> (x) sgroup<BR>Mon May 15 20:42:53 CDT 2006> (x) symmetry<BR>Mon May 15 20:43:12 CDT 2006> (x) lstart<BR>Mon May 15 20:43:49 CDT 2006> (x) kgen<BR>Mon May 15 20:44:09 CDT 2006> (x) dstart<BR>Tue May 16 13:38:27 CDT 2006> (x) dstart -up<BR>Tue May 16 13:38:30 CDT 2006> (x) dstart -dn<BR>> (runsp_lapw) options: -p -i 20 -cc 0.0001<BR>Tue May 16 13:39:28 CDT 2006> (x) lapw0 -p<BR>Tue May 16 13:39:32 CDT 2006> (x) lapw1 -up -p<BR>Tue May 16 13:39:50 CDT 2006> (x) lapw1 -dn -p<BR>Tue May 16 13:40:08 CDT 2006> (x) lapw2 -up -p<BR>Tue May 16 13:40:15 CDT 2006> (x)
sumpara -up -d<BR>Tue May 16 13:40:15 CDT 2006> (x) sumpara_vresp -up -d<BR>Tue May 16 13:40:15 CDT 2006> (x) lapw2 -dn -p<BR>Tue May 16 13:40:22 CDT 2006> (x) sumpara -dn -d<BR>Tue May 16 13:40:22 CDT 2006> (x) sumpara_vresp -dn -d<BR>Tue May 16 13:40:22 CDT 2006> (x) lcore -up<BR>Tue May 16 13:40:22 CDT 2006> (x) lcore -dn<BR>Tue May 16 13:40:22 CDT 2006> (x) mixer<BR><BR>The struct file is<BR><BR>raphite<BR><BR>H LATTICE,NONEQUIV.ATOMS: 2194_P63/mmc<BR><BR>MODE OF CALC= unit=bohr<BR><BR>4.648728 4.648728 14.550897 90.000000 90.000000120.000000<BR><BR>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000<BR>MULT= 2 ISPLIT= 4<BR>-1: X=0.00000000 Y=0.00000000 Z=0.75000000<BR>C NPT= 781 R0=0.00010000 RMT= 1.3400 Z: 6.0<BR><BR>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>0.0000000 1.0000000 0.0000000<BR>0.0000000 0.0000000 1.0000000<BR>ATOM -2: X=0.33333333 Y=0.66666667 Z=0.25000000<BR>MULT= 2 ISPLIT= 4<BR>-2: X=0.66666667 Y=0.33333333 Z=0.75000000<BR>C
NPT= 781 R0=0.00010000 RMT= 1.3400 Z: 6.0<BR><BR>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>0.0000000 1.0000000 0.0000000<BR>0.0000000 0.0000000 1.0000000<BR>24 NUMBER OF SYMMETRY OPERATIONS<BR>-1 0 0 0.0000000<BR>-1 1 0 0.0000000<BR>0 0-1 0.0000000<BR>1<BR><BR>.....<BR>and so on<BR><BR>What am I doing wrong?<BR><BR>Sahu<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR><BR><BR>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail :s_jalali_a@yahoo.com<br>www
:http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p>
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