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<div class="moz-cite-prefix">Looks to me that your atomic positions
are in the hexagonal setting, when they need to be in the
rhombohedral setting
[<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html</a>]
and your hexagonal lattice constants seem fine.<br>
<br>
On 8/24/2014 11:01 AM, Minghao Zhang wrote:<br>
</div>
<blockquote
cite="mid:CAEyXsed1dz7koar3R4mQ5ETgtwy3bGjC1UagUsvqDhCThSbzSg@mail.gmail.com"
type="cite">
<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 style=""><br>
</div>
<div style=""><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 style=""><br>
</div>
<div style="">
<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 style=""><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 style=""><br>
</div>
<div style="">
<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)">
</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)">
</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>
<div><br>
</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 moz-do-not-send="true"
value="+15177493528">858-956-9</a>058<br>
e-mail: <font color="#000000"><a moz-do-not-send="true"
href="mailto:kjcarroll@ucsd.edu" target="_blank"><font
color="#000000">miz016@eng.ucsd.edu</font></a> </font></div>
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style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">Group
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color="#000000">http://ne.ucsd.edu/smeng/</font></a></div>
</div>
</div>
</blockquote>
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