<div dir="ltr"><div><div><div>Dear Sir,<br><br></div>For convenience I am also pasting the data of dstart file here<br><br><br><br>
<p class="MsoNormal"><span lang="EN-US">VN<span style>
</span></span></p>
<p class="MsoNormal"><span lang="EN-US">H<span style>
</span>LATTICE,NONEQUIV.ATOMS:<span style>
</span>2187_P-6m2<span style> </span></span></p>
<p class="MsoNormal"><span lang="EN-US">MODE OF CALC=RELA unit=ang<span style>
</span></span></p>
<p class="MsoNormal"><span lang="EN-US"><span style>
</span>5.196749<span style> </span>5.196749<span style> </span>5.007776 90.000000 90.000000120.000000<span style> </span></span></p>
<p class="MsoNormal"><span lang="EN-US">ATOM<span style>
</span>-1: X=0.00000000 Y=0.00000000 Z=0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style>
</span>MULT= 1<span style> </span>ISPLIT= 4</span></p>
<p class="MsoNormal"><span lang="EN-US">V<span style>
</span>NPT=<span style> </span>781<span style> </span>R0=0.00005000 RMT=<span style> </span>1.9600<span style>
</span>Z: 23.0<span style> </span></span></p>
<p class="MsoNormal"><span lang="EN-US">LOCAL ROT MATRIX:<span style> </span>1.0000000 0.0000000 0.0000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0.0000000 1.0000000
0.0000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0.0000000 0.0000000
1.0000000</span></p>
<p class="MsoNormal"><span lang="EN-US">ATOM<span style>
</span>-2: X=0.33000000 Y=0.66000000 Z=0.50000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style>
</span><span style> </span>MULT= 3<span style> </span>ISPLIT= 8</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style>
</span>-2: X=0.33000000 Y=0.67000000 Z=0.50000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style>
</span>-2: X=0.34000000 Y=0.67000000 Z=0.50000000</span></p>
<p class="MsoNormal"><span lang="EN-US">N<span style>
</span>NPT=<span style> </span>781<span style> </span>R0=0.00010000 RMT=<span style> </span>0.0200<span style>
</span>Z:<span style> </span>7.0<span style> </span></span></p>
<p class="MsoNormal"><span lang="EN-US">LOCAL ROT MATRIX:<span style> </span>0.0000000 0.8660254 0.5000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0.0000000-0.5000000
0.8660254</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>1.0000000 0.0000000
0.0000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style>
</span>12<span style> </span>NUMBER OF SYMMETRY
OPERATIONS</span></p>
<p class="MsoNormal"><span lang="EN-US">-1 1 0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US">-1 0 0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0
0-1 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style>
</span>1</span></p>
<p class="MsoNormal"><span lang="EN-US">-1 1 0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US">-1 0 0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0 0
1 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style>
</span>2</span></p>
<p class="MsoNormal"><span lang="EN-US">-1 1 0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0 1
0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0
0-1 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style>
</span>3</span></p>
<p class="MsoNormal"><span lang="EN-US">-1 1 0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0 1
0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0 0
1 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style>
</span>4</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0-1
0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US">-1 0 0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0
0-1 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style>
</span>5</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0-1
0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US">-1 0 0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0 0
1 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style>
</span>6</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0-1
0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>1-1
0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0
0-1 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style>
</span>7</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0-1
0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>1-1
0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0 0
1 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style>
</span>8</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>1 0
0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0 1
0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0
0-1 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style>
</span>9</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>1 0
0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0 1
0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0 0
1 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span><span style> </span>10</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>1 0
0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>1-1
0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0
0-1 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style>
</span>11</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>1 0
0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>1-1
0 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style> </span>0 0
1 0.00000000</span></p>
<p class="MsoNormal"><span lang="EN-US"><span style>
</span>12</span></p>
<br></div>With thanks and regards.<br></div>mamta<br><div><div><div><div><div><input id="ext_msg_elm" type="hidden"></div></div></div></div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Oct 29, 2013 at 3:00 PM, Mamta Chauhan <span dir="ltr"><<a href="mailto:mamta.chauhan71@gmail.com" target="_blank">mamta.chauhan71@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Dear Dr. Stefaan<br><br>Thanks for your reply.<br></div>Please find attached the struct file with this mail.<br>
<br></div>The error I got is as follows:<br><br>
<p><span lang="EN-US">Commandline: <b>x dstart -c -c</b><br>
Program input is: <b>""</b> </span></p>
<table style="margin-left:1.4pt;border-collapse:collapse" border="0" cellpadding="0" cellspacing="0">
<tbody><tr>
<td style="width:549pt;border:1pt double gray;padding:1.4pt" width="732">
<p><span lang="EN-US">forrtl: severe (24): end-of-file
during read, unit 81, file /home/gga/data/VNWC2/VNWC2.rsp</span></p>
<p><span lang="EN-US">Image<span> </span>PC<span> </span>Routine<span> </span>Line<span> </span>Source<span> </span></span></p>
<p><span lang="EN-US">dstart<span> </span>080C3F81<span> </span>Unknown<span> </span>Unknown<span> </span>Unknown</span></p>
<p><span lang="EN-US">dstart<span> </span>080C3505<span> </span>Unknown<span> </span>Unknown<span> </span>Unknown</span></p>
<p><span lang="EN-US">dstart<span> </span>0808C81E<span> </span>Unknown<span> </span>Unknown<span> </span>Unknown</span></p>
<p><span lang="EN-US">dstart<span> </span>08068326<span> </span>Unknown<span> </span>Unknown<span> </span>Unknown</span></p>
<p><span lang="EN-US">dstart<span> </span>08067FC1<span> </span>Unknown<span> </span>Unknown<span> </span>Unknown</span></p>
<p><span lang="EN-US">dstart<span> </span>08073C14<span> </span>Unknown<span> </span>Unknown<span> </span>Unknown</span></p>
<p><span lang="EN-US">dstart<span> </span>080539C2<span> </span>Unknown<span> </span>Unknown<span> </span>Unknown</span></p>
<p><span lang="EN-US">dstart<span> </span>08052AD9<span> </span>Unknown<span> </span>Unknown<span> </span>Unknown</span></p>
<p><span lang="EN-US">dstart<span> </span>08049FC5<span> </span>Unknown<span> </span>Unknown<span> </span>Unknown</span></p>
<p><span lang="EN-US">libc.so.6<span> </span>0069FDE3<span> </span>Unknown<span> </span>Unknown<span> </span>Unknown</span></p>
<p><span lang="EN-US">dstart<span> </span>08049F01<span> </span>Unknown<span> </span>Unknown<span> </span>Unknown</span></p>
<p><span lang="EN-US">0.003u 0.000s 0:00.00 0.0%<span> </span>0+0k 0+16io 0pf+0w</span></p>
<p><span lang="EN-US">error: command<span> </span>/home/gga/wien2k/dstart dstart.def<span> </span>failed</span></p>
<p style="margin-bottom:14.15pt"><span lang="EN-US"> </span></p>
</td>
</tr>
</tbody></table>
<span style="font-size:12pt;font-family:"Nimbus Roman No9 L","serif"" lang="EN-US">Continue
with</span><br><div><div><div><br></div><div>Looking forward to Your kind reply.<br><br></div><div>With thanks and regards.<span class="HOEnZb"><font color="#888888"><br></font></span></div><span class="HOEnZb"><font color="#888888"><div>
Mamta<br></div><div><br><div><input type="hidden"></div></div></font></span></div>
</div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Oct 29, 2013 at 1:34 PM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank">Stefaan.Cottenier@ugent.be</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I want to run scf for WC-type structure having P-m62 space group for two<br>
atoms. I generated the structure file for this structure. But when I<br>
reached to x dstart switch I got dstart error.<br>
<br>
Please help and suggest me the solution for this problem.<br>
</blockquote>
<br></div>
Including your case.struct will strongly increase your chances to get a useful reply.<br>
<br>
Stefaan<br>
<br>
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