<div dir="ltr">My structure unit is indeed au although it read in ang in the structure file. I think this is a common situation when we use the w2web interface to generate the struct.file. There has to be other problem.<div>
<br></div><div>Check this link from wien2k site for the unit information:<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01967.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01967.html</a></div>
<div><br></div><div>Thanks any way.</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Sun, Aug 24, 2014 at 10:05 AM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</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">Your structure is wrong, the lattice constants are always in au. Hence your RMT's are anomalously small and everything has gone wrong;.</div>
<div class="gmail_extra"><div><div class="h5"><br><br><div class="gmail_quote">On Sun, Aug 24, 2014 at 12:01 PM, Minghao Zhang <span dir="ltr"><<a href="mailto:miz016@eng.ucsd.edu" target="_blank">miz016@eng.ucsd.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr">Hi all,
<div><br>
</div>
<div><b>I encountered a problem while I run the initialization process for LiCoO2 structure through w2web.</b></div>
<div><b><br>
</b></div>
<div><b>Here is my structure file:</b></div>
<div><br>
</div>
<div>
<div>LiCoO2 </div>
<div>R LATTICE,NONEQUIV.ATOMS: 3166_R-3m </div>
<div>MODE OF CALC=RELA unit=ang </div>
<div> 5.310133 5.310133 26.550663 90.000000 90.000000120.000000 </div>
<div>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000</div>
<div> MULT= 1 ISPLIT= 4</div>
<div>Li NPT= 781 R0=0.00010000 RMT= 1.0100 Z: 3.0 </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=0.00000001 Y=0.00000000 Z=0.50000000</div>
<div> MULT= 3 ISPLIT= 4</div>
<div> -2: X=0.00000000 Y=0.50000000 Z=0.00000001</div>
<div> -2: X=0.50000000 Y=0.00000001 Z=0.00000000</div>
<div>Co NPT= 781 R0=0.00005000 RMT= 1.3000 Z: 27.0 </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 -3: X=0.00000000 Y=0.00000000 Z=0.24000000</div>
<div> MULT= 6 ISPLIT= 8</div>
<div> -3: X=0.00000000 Y=0.00000000 Z=0.76000000</div>
<div> -3: X=0.00000000 Y=0.24000000 Z=0.00000000</div>
<div> -3: X=0.00000000 Y=0.76000000 Z=0.00000000</div>
<div> -3: X=0.24000000 Y=0.00000000 Z=0.00000000</div>
<div> -3: X=0.76000000 Y=0.00000000 Z=0.00000000</div>
<div>O NPT= 781 R0=0.00010000 RMT= 0.6300 Z: 8.0 </div>
<div>LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 1.0000000</div>
<div> 1.0000000 0.0000000 0.0000000</div>
<div> 12 NUMBER OF SYMMETRY OPERATIONS</div>
<div>-1 0 0 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 1</div>
<div>-1 0 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 2</div>
<div> 0-1 0 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 3</div>
<div> 0 0-1 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 4</div>
<div> 0-1 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 5</div>
<div> 0 0-1 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 6</div>
<div> 0 0 1 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 7</div>
<div> 0 1 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 8</div>
<div> 0 0 1 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 9</div>
<div> 0 1 0 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 10</div>
<div> 1 0 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 11</div>
<div> 1 0 0 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 12</div>
<div><br>
</div>
<div><b>I set the RMT value automatically with 0% reduce. Everything is fine until I did the lstart initialization. If I set a higher cutoff energy between -6Ry~-10Ry, it always warn me that some of the atom core level leakage like following:</b></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)"> SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization
(between 0.97 and 1.0) to select core state
:WARNING: 0.106 Co CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
:WARNING: ORBITAL: 3S -7.621 -7.378
:WARNING: 0.011 O CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
LSTART ENDS
0.212u 0.056s 0:00.31 83.8% 0+0k 0+0io 0pf+0w</pre>
</div>
<div><b>But if I further lower down the cutoff energy, like -11 or -10.5 it will give the error like following:</b></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)"> SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization
(between 0.97 and 1.0) to select core state
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization
(between 0.97 and 1.0) to select core state
forrtl: severe (24): end-of-file during read, unit -4, file stdin
Image PC Routine Line Source
lstart 00000000004AD8FD Unknown Unknown Unknown
lstart 00000000004AC405 Unknown Unknown Unknown
lstart 000000000045B510 Unknown Unknown Unknown
lstart 0000000000426E6F Unknown Unknown Unknown
lstart 00000000004266A2 Unknown Unknown Unknown
lstart 000000000043FB9B Unknown Unknown Unknown
lstart 000000000043D6EA Unknown Unknown Unknown
lstart 000000000040F6B2 MAIN__ 67 lstart.f
lstart 000000000040316C Unknown Unknown Unknown
libc.so.6 0000003200A1D9C4 Unknown Unknown Unknown
lstart 0000000000403079 Unknown Unknown Unknown
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /home1/02212/miz016/src/WIENROOT/lstart lstart.def failed
</pre>
<pre style="font-family:Courier,fixed;color:rgb(0,0,0);font-size:medium;background-color:rgb(240,240,240)"><br></pre>
<pre style="font-family:Courier,fixed;color:rgb(0,0,0);font-size:medium;background-color:rgb(240,240,240)"><b>Can any one give a hint to deal with this kind of problem?</b></pre>
<pre style="font-family:Courier,fixed;color:rgb(0,0,0);font-size:medium;background-color:rgb(240,240,240)"><br></pre>
<pre style="font-family:Courier,fixed;color:rgb(0,0,0);font-size:medium;background-color:rgb(240,240,240)">Thanks in advance and Best regards,</pre><span><font color="#888888">
<div><br>
</div>
</font></span></div><span><font color="#888888">
-- <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>
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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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</div>
</div>
</blockquote></div><br><br clear="all"><div><br></div></div></div><span class="HOEnZb"><font color="#888888">-- <br><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><div>
Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</div></div>
</font></span></div>
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<br></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)">
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