<div dir="ltr">Dear Professor and all users,<div><br></div><div>I just installed the WIEN2K package and everything seems fine when I tried to run the example TiC through w2web except the error in lapw1 like following:</div>
<div><br></div><div><br></div><div><pre style="font-family:Courier,fixed;color:rgb(0,0,0);font-size:medium;background-color:rgb(240,240,240)"> start (Tue Aug 19 20:45:48 CDT 2014) with lapw0 (40/99 to go)
cycle 1 (Tue Aug 19 20:45:48 CDT 2014) (40/99 to go)
> lapw0 (20:45:48) 1.920u 0.048s 0:02.00 98.0% 0+0k 0+0io 0pf+0w
> lapw1 (20:45:50) 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> stop error</pre><div style>My struct. file is like this:</div><div style><br></div><div style><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>ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000</div><div> MULT= 1 ISPLIT= 2</div><div>Ti NPT= 781 R0=0.00005000 RMT= 2.1700 Z: 22.0 </div>
<div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000</div>
<div> MULT= 1 ISPLIT= 2</div><div>C NPT= 781 R0=0.00010000 RMT= 1.7700 Z: 6.0 </div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 1.0000000</div><div><br></div><div><br></div><div style>Can anyone give me any clue for that error?</div><div style><br></div><div style>Thanks a lot and Best regards,</div></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>
</div></div>