<div dir="ltr"><pre>Respected Dr.Robert,<br><br>Good afternoon sir<br><br>First of all I am very grateful to you for your kind guideline for my problem error in vorb.<br>Now it is cleare. <br><br>But Sir now another problem is creating in last step when I want to find bandstucture.<br>
when I try to plot band structure the following message apeared in the window<br><br style="color: rgb(0, 0, 153);"><meta http-equiv="CONTENT-TYPE" content="text/html; charset=utf-8"><title></title><meta name="GENERATOR" content="OpenOffice.org 1.1.5 (Linux)"><meta name="CREATED" content="20091217;13163300"><meta name="CHANGED" content="20091217;13204000"><style>
<!--
@page { size: 8.27in 11.69in; margin: 0.79in }
P { margin-bottom: 0.08in }
TD P { margin-bottom: 0.08in }
-->
</style><b><span style="color: rgb(0, 0, 153);">Band structure</span></b>
<p style="margin-bottom: 0in;"><a href="http://localhost.localdomain:2223/exec/band.pl?SID=903130&spin=up">Spin
UP</a> <a href="http://localhost.localdomain:2223/exec/band.pl?SID=903130&spin=dn">Spin
DOWN</a><br><br><b>Spin UP selected.</b><br><b>We are in plot mode</b></p>
<table border="0" cellpadding="2" cellspacing="0" width="272">
<col width="268">
<tbody><tr>
<td width="268">
<p><a href="http://localhost.localdomain:2223/exec/band.pl?SID=903130&spin=up">Show
full menu</a>
</p>
</td>
</tr>
<tr>
<td width="268">
<p><br><img src="http://localhost.localdomain:2223/tmp/903130-32163.jpg" name="Graphic1" align="bottom" border="0" height="38" width="75"><br><br><a href="http://localhost.localdomain:2223/tmp/903130-32163.ps">Download
hardcopy in PostScript format</a></p>
</td>
</tr>
<tr>
<td width="268">
<p><a href="http://localhost.localdomain:2223/exec/band.pl?SID=903130&spin=up">Show
full menu</a>
</p>
</td>
</tr>
</tbody></table>
<pre></pre>
Sir, I am not able to find the solution for the above problem. Everything is ok but I am not able to see the band structure. <br>Sir, may irequest you to kindly help me to get the band sturucter.I will be grateful to you for sparing your valuable time for me.<br>
<br>With kind Regards and thanks,<br><br><br>SANJAY <br><br><br><br><br><br><br>Hi,<br>in inorb you ask for 2 atoms (natorb), and in indm have set only one atom.<br><br>Robert<br><br>On Sunday 13 December 2009, JUPHY SANJAY wrote:<br>
><i> Respectecd Prof. P.Balha,<br></i>><i> Sir,<br></i>><i> I am doing LDA+U calculation. My case.inorb file is<br></i>><i> 1 2 0 nmod, natorb, ipr<br></i>><i> PRATT 1.0 BROYD/PRATT, mixing<br>
</i>><i> 1 1 3 iatom nlorb, lorb<br></i>><i> 1 nsic 0..AFM, 1..SIC, 2..HFM<br></i>><i> 0.52 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br>
</i>><i> <br></i>><i> And case.indm file is<br></i>><i> -9. Emin cutoff energy<br></i>><i> 1 number of atoms for which density matrix is<br></i>><i> calculated<br>
</i>><i> 1 1 3 index of 1st atom, number of L's, L1<br></i>><i> 0 0 r-index, (l,s)index<br></i>><i> <br></i>><i> Scf stop after first cycle with following message.<br></i>><i> <br></i>><i> LAPW0 END<br>
</i>><i> LAPW1 END<br></i>><i> LAPW1 END<br></i>><i> LAPWSO END<br></i>><i> LAPW2 END<br></i>><i> LAPW2 END<br></i>><i> LAPWDM END<br></i>><i> CORE END<br></i>><i> CORE END<br></i>><i> MIXER END<br>
</i>><i> in cycle 2 ETEST: 0 CTEST: 0<br></i>><i> LAPW0 END<br></i>><i> forrtl: severe (24): end-of-file during read, unit 5, file<br></i>><i> /home/wien/Desktop/smn/smn.inorb<br></i>><i> Image PC Routine Line Source<br>
</i>><i> orb 080BD261 Unknown Unknown Unknown<br></i>><i> orb 080BC7E5 Unknown Unknown Unknown<br></i>><i> orb 0808437A Unknown Unknown Unknown<br>
</i>><i> orb 0805E9C6 Unknown Unknown Unknown<br></i>><i> orb 0805E661 Unknown Unknown Unknown<br></i>><i> orb 08071BF4 Unknown Unknown Unknown<br>
</i>><i> orb 08070829 Unknown Unknown Unknown<br></i>><i> orb 08053592 Unknown Unknown Unknown<br></i>><i> orb 0804A3AD Unknown Unknown Unknown<br>
</i>><i> orb 08049EC5 Unknown Unknown Unknown<br></i>><i> libc.so.6 00317DE3 Unknown Unknown Unknown<br></i>><i> orb 08049E01 Unknown Unknown Unknown<br>
</i>><i> <br></i>><i> > stop error<br></i>><i> <br></i>><i> Sir when i checked errore file i saw message Error in Vorb.I also checkd<br></i>><i> dayfile wich contain following message<br></i>><i> <br>
</i>><i> Calculating smn in /home/wien/Desktop/smn<br></i>><i> on localhost.localdomain with PID 5974<br></i>><i> <br></i>><i> start (Fri Dec 11 19:15:45 IST 2009) with lapw0 (40/99 to go)<br></i>><i> <br>
</i>><i> cycle 1 (Fri Dec 11 19:15:45 IST 2009) (40/99 to go)<br></i>><i> <br></i>><i> > lapw0 (19:15:45) ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !<br></i>><i> ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !<br>
</i>><i> 3.399u 0.134s 0:03.70 95.1% 0+0k 0+0io 22pf+0w<br></i>><i> > lapw1 -up (19:15:49) 1.896u 0.687s 0:03.03 84.8% 0+0k 0+0io 41pf+0w<br></i>><i> > lapw1 -dn (19:15:52) 1.979u 0.693s 0:02.73 97.4% 0+0k 0+0io 0pf+0w<br>
</i>><i> > lapwso -up -orb (19:15:55) 4.465u 0.104s 0:04.82 94.6% 0+0k 0+0io 26pf+0w<br></i>><i> > lapw2 -c -up -so (19:16:00) 2.575u 0.117s 0:03.28 81.7% 0+0k 0+0io 22pf+0w<br></i>><i> > lapw2 -c -dn -so (19:16:03) 2.581u 0.118s 0:02.73 98.5% 0+0k 0+0io 0pf+0w<br>
</i>><i> > lapwdm -up -so -c (19:16:06) 0.134u 0.022s 0:00.29 51.7% 0+0k 0+0io 16pf+0w<br></i>><i> > lcore -up (19:16:06) 0.054u 0.034s 0:00.12 66.6% 0+0k 0+0io 6pf+0w<br></i>><i> > lcore -dn (19:16:06) 0.050u 0.038s 0:00.08 100.0% 0+0k 0+0io 0pf+0w<br>
</i>><i> > mixer (19:16:06) Note: k-list has changed<br></i>><i> 0.070u 0.053s 0:00.22 54.5% 0+0k 0+0io 11pf+0w<br></i>><i> :ENERGY convergence: 0 0.0001 0<br></i>><i> :CHARGE convergence: 0 0.001 0<br>
</i>><i> <br></i>><i> cycle 2 (Fri Dec 11 19:16:07 IST 2009) (39/98 to go)<br></i>><i> <br></i>><i> > lapw0 (19:16:07) ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !<br></i>><i> ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !<br>
</i>><i> 3.390u 0.096s 0:03.49 99.7% 0+0k 0+0io 0pf+0w<br></i>><i> > orb -up (19:16:10) 0.000u 0.003s 0:00.03 0.0% 0+0k 0+0io 6pf+0w<br></i>><i> error: command /home/wien/wien/orb uporb.def failed<br>
</i>><i> <br></i>><i> > stop error<br></i>><i> <br></i>><i> I have searched the archives and FAQ pages, but I could not solve my<br></i>><i> problem.<br></i>><i> <br></i>><i> Sir please help me.I will be very greatful to you.<br>
</i>><i> <br></i>><i> Thanking you<br></i>><i> <br></i>><i> SANJAY KUMAR SINGH.<br></i>><i> Research Scholar.<br></i>><i> Condensed Matter Theory Group.<br></i>><i> School Of Studies In Physics.<br></i>><i> Jiwaji University.<br>
</i>><i> Gwalior (M.P)– 474 011.<br></i>><i> India.<br></i>><i> <br></i><br><br><br>-- <br>Dr Robert Laskowski<br><br>Vienna University of Technology, <br>Institute of Materials Chemistry, <br>Getreidemarkt 9/165-TC, A-1060 Vienna<br>
<br>tel. +43 1 58801 15675<br>Fax +43 1 58801 15698</pre><br clear="all"><br>-- <br>SANJAY KUMAR SINGH.<br>Research Scholar.<br>Condensed Matter Theory Group.<br>School Of Studies In Physics.<br>Jiwaji University.<br>Gwalior (M.P)– 474 011.<br>
India.<br>
</div>