<div dir="ltr">Yeah, <span style="font-family:arial,sans-serif;font-size:13px">it's wired since I set 4.328 ang in the struct file and save it as following:</span><div><span style="font-family:arial,sans-serif;font-size:13px"><br>
</span></div><div><img src="cid:ii_147f14f88edb2fdd" alt="Inline image 2"><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><br></div><div><div style="font-family:arial,sans-serif;font-size:13px">
Why it turns out to be 8.178 ang in the final struct file?</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"><div>F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m </div>
<div>MODE OF CALC=RELA unit=ang </div><div> 8.178738 8.178738 8.178738 90.000000 90.000000 90.000000 </div></div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px">Thanks for your reply and Best regards,</div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Aug 19, 2014 at 7:39 PM, Oleg Rubel <span dir="ltr"><<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">It seems that you have units set to Angstroms (unit=ang), but the<br>
actual values are in Bohr (8.178738 Ang would be too much).<br>
<br>
Oleg<br>
<div><div class="h5"><br>
<br>
On Tue, Aug 19, 2014 at 10:06 PM, Minghao Zhang <<a href="mailto:miz016@eng.ucsd.edu">miz016@eng.ucsd.edu</a>> wrote:<br>
> Dear Professor and all users,<br>
><br>
> I just installed the WIEN2K package and everything seems fine when I tried<br>
> to run the example TiC through w2web except the error in lapw1 like<br>
> following:<br>
><br>
><br>
> start (Tue Aug 19 20:45:48 CDT 2014) with lapw0 (40/99 to go)<br>
><br>
> cycle 1 (Tue Aug 19 20:45:48 CDT 2014) (40/99 to go)<br>
><br>
>> lapw0 (20:45:48) 1.920u 0.048s 0:02.00 98.0% 0+0k 0+0io 0pf+0w<br>
>> lapw1 (20:45:50) 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w<br>
><br>
>> stop error<br>
><br>
> My struct. file is like this:<br>
><br>
> F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m<br>
> MODE OF CALC=RELA unit=ang<br>
> 8.178738 8.178738 8.178738 90.000000 90.000000 90.000000<br>
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
> MULT= 1 ISPLIT= 2<br>
> Ti NPT= 781 R0=0.00005000 RMT= 2.1700 Z: 22.0<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=0.50000000 Y=0.50000000 Z=0.50000000<br>
> MULT= 1 ISPLIT= 2<br>
> C NPT= 781 R0=0.00010000 RMT= 1.7700 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>
><br>
><br>
> Can anyone give me any clue for that error?<br>
><br>
> Thanks a lot and Best regards,<br>
> --<br>
> Minghao, Zhang, Graduate Student.<br>
> Department of NanoEngineering<br>
> University of California, San Diego<br>
> SME Building, room 242C<br>
> 9500 Gilman Drive<br>
> La Jolla, CA 92093<br>
> Cell: 858-956-9058<br>
> e-mail: <a href="mailto:miz016@eng.ucsd.edu">miz016@eng.ucsd.edu</a><br>
> Group website: <a href="http://ne.ucsd.edu/smeng/" target="_blank">http://ne.ucsd.edu/smeng/</a><br>
><br>
</div></div>> _______________________________________________<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">Minghao, Zhang, Graduate Student.</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">Department of NanoEngineering</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">University of California, San Diego</span><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
SME Building, room 242C </div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">9500 Gilman Drive</div><div style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<font color="#222222">La Jolla, CA 92093</font><br><font color="#222222">Cell: </font><a value="+15177493528">858-956-9</a>058<br>e-mail: <font color="#000000"><a href="mailto:kjcarroll@ucsd.edu" target="_blank"><font color="#000000">miz016@eng.ucsd.edu</font></a> </font></div>
<div style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">Group website: <a href="http://ne.ucsd.edu/smeng/" target="_blank"><font color="#000000">http://ne.ucsd.edu/smeng/</font></a></div>
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