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<p><font face="Times New Roman">I forgot to apply the Hund's rule,
thanks for the correction.</font></p>
<p><font face="Times New Roman">For the O2 atomization, the need for
a large c. Is this due to the bond length in that direction and
due to WIEN2k having periodic boundary conditions [
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Schwarz_introduction.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Schwarz_introduction.pdf</a>
(slide 4)]? In other words, if we are interested in an isolated
O2 molecule. If the periodic spacing is too close, does it cause
strong coupling (perhaps from the exchange energy) between the
atoms? The large c reducing or eliminating this coupling since
WIEN2k doesn't have a finite boundary condition option?</font><br>
</p>
<div class="moz-cite-prefix">On 11/3/2017 4:38 AM, chin Sabsu wrote:<br>
</div>
<blockquote type="cite"
cite="mid:635521266.2220590.1509705513547@mail.yahoo.com">
<div style="color:#000; background-color:#fff; font-family:標楷體,
dfkai-sb;font-size:16px">
<div id="yui_3_16_0_ym19_1_1509705151887_6313"><span
id="yui_3_16_0_ym19_1_1509705151887_6351">Sorry, it was sent
partly my mistake.</span></div>
<div id="yui_3_16_0_ym19_1_1509705151887_6397"><span
id="yui_3_16_0_ym19_1_1509705151887_6351"> </span></div>
<div id="yui_3_16_0_ym19_1_1509705151887_7722">I am repeating
here:</div>
<div id="yui_3_16_0_ym19_1_1509705151887_7723"><br>
</div>
<div class="qtdSeparateBR"><br>
<br>
</div>
<div class="yahoo_quoted"
id="yui_3_16_0_ym19_1_1509705151887_6417" style="display:
block;">
<div style="font-family: 標楷體, dfkai-sb; font-size: 16px;"
id="yui_3_16_0_ym19_1_1509705151887_6416">
<div style="font-family: HelveticaNeue, Helvetica Neue,
Helvetica, Arial, Lucida Grande, Sans-Serif; font-size:
16px;" id="yui_3_16_0_ym19_1_1509705151887_6415"><br>
<div class="y_msg_container"
id="yui_3_16_0_ym19_1_1509705151887_6414">
<div id="yiv4741778627">
<div id="yui_3_16_0_ym19_1_1509705151887_6413">
<div
style="color:#000;background-color:#fff;font-family:標楷體,
dfkai-sb;font-size:16px;"
id="yui_3_16_0_ym19_1_1509705151887_6412"><br>
<div
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3214"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005"><br clear="none">
</span></div>
<div
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3215"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005">I could manage to
calculate Si atomization energy for both sp
and without -sp case.</span></div>
<div
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3277"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005"><br clear="none">
</span></div>
<div dir="ltr"
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3348">
<div dir="ltr"
id="yui_3_16_0_ym19_1_1509705151887_7218"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005">Si_atom_nsp
Ene=-1157.44977178 Ry= -15747.912121276 eV
<br>
</span></div>
</div>
<div dir="ltr"
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3355"><br
clear="none">
</div>
<div dir="ltr"
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3356">
<div dir="ltr"
id="yui_3_16_0_ym19_1_1509705151887_7155"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3357">Si_atom_sp Ene=
-1157.44961225 Ry= -15747.909950759 eV<br>
</span></div>
</div>
<div dir="ltr"
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3351"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005"></span></div>
<div
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3262">
<div id="yui_3_16_0_ym19_1_1509705151887_7260"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005"><br>
</span></div>
<div dir="ltr"
id="yui_3_16_0_ym19_1_1509705151887_7587"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005">So the Si should
note be treated as open Shell case. Right?</span></div>
<div dir="ltr"
id="yui_3_16_0_ym19_1_1509705151887_7409"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005"><br clear="none">
</span></div>
</div>
<div
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3483"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005"><br clear="none">
</span></div>
<div dir="ltr"
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3276"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005">and the Cohesive
Energy I obtained is: -8.037453341 eV per f.u.</span></div>
<div dir="ltr"
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3648"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005"><br clear="none">
</span></div>
<div
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3083"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005"><br clear="none">
</span></div>
<div
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3841"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005"><br clear="none">
</span></div>
<div
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3649"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005">But I am not able
to run O2 molecule.</span></div>
<div
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3703"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005"><br clear="none">
</span></div>
<div
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3704">
<div id="yui_3_16_0_ym19_1_1509705151887_7343"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005">Below is my O2
structure.</span></div>
<div id="yui_3_16_0_ym19_1_1509705151887_6827"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005"><br>
</span></div>
<div id="yui_3_16_0_ym19_1_1509705151887_6828"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005"><br>
</span></div>
<div id="yui_3_16_0_ym19_1_1509705151887_6967"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005">The optimization
is still running for last 24 hrs (1 kpont).
Only 19 scf cycles are completed (13+6)<br>
</span></div>
<div id="yui_3_16_0_ym19_1_1509705151887_6973"
dir="ltr"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005">min_lapw
-j "runsp_lapw -ec 0.00001 -cc 0.00001 -NI"</span></div>
<div dir="ltr"
id="yui_3_16_0_ym19_1_1509705151887_7005"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005"><br>
</span></div>
<div dir="ltr"
id="yui_3_16_0_ym19_1_1509705151887_7015"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005">Please advice me
how to treate O2 calculations.<br>
</span></div>
</div>
<div
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3908">
<div id="yui_3_16_0_ym19_1_1509705151887_7859"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005"><br>
</span></div>
<div id="yui_3_16_0_ym19_1_1509705151887_7900"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005"><br>
</span></div>
<div><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005">I
still ahve doubt why for O2 bulk we consider
a=b=~10Ang and C=~15Ang</span></div>
<div id="yui_3_16_0_ym19_1_1509705151887_7941"
dir="ltr"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005">and
for O2 atomization energy a=b=c~12 to ~15
Ang.</span></div>
<div dir="ltr"
id="yui_3_16_0_ym19_1_1509705151887_7982"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005"><br clear="none">
</span></div>
</div>
<div id="yui_3_16_0_ym19_1_1509705151887_6634"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005"><br clear="none">
</span></div>
<div id="yui_3_16_0_ym19_1_1509705151887_6632"><span
id="yiv4741778627yui_3_16_0_ym19_1_1509705151887_3005">O2
<br id="yui_3_16_0_ym19_1_1509705151887_6733">
B LATTICE,NONEQUIV.ATOMS: 2 107
I4mm <br
id="yui_3_16_0_ym19_1_1509705151887_6734">
MODE OF CALC=RELA
unit=ang
<br id="yui_3_16_0_ym19_1_1509705151887_6735">
21.213203 21.213203 40.000000 90.000000
90.000000 90.000000 <br
id="yui_3_16_0_ym19_1_1509705151887_6736">
ATOM -1: X=0.00000000 Y=0.00000000
Z=0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6737">
MULT= 1 ISPLIT=-2<br
id="yui_3_16_0_ym19_1_1509705151887_6738">
O 1 NPT= 781 R0=0.00010000 RMT=
1.1100 Z: 8.0 <br
id="yui_3_16_0_ym19_1_1509705151887_6739">
LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000<br
id="yui_3_16_0_ym19_1_1509705151887_6740">
0.0000000 1.0000000
0.0000000<br
id="yui_3_16_0_ym19_1_1509705151887_6741">
0.0000000 0.0000000
1.0000000<br
id="yui_3_16_0_ym19_1_1509705151887_6742">
ATOM -2: X=0.00000000 Y=0.00000000
Z=0.94293024<br
id="yui_3_16_0_ym19_1_1509705151887_6743">
MULT= 1 ISPLIT=-2<br
id="yui_3_16_0_ym19_1_1509705151887_6744">
O 2 NPT= 781 R0=0.00010000 RMT=
1.1100 Z: 8.0 <br
id="yui_3_16_0_ym19_1_1509705151887_6745">
LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000<br
id="yui_3_16_0_ym19_1_1509705151887_6746">
0.0000000 1.0000000
0.0000000<br
id="yui_3_16_0_ym19_1_1509705151887_6747">
0.0000000 0.0000000
1.0000000<br
id="yui_3_16_0_ym19_1_1509705151887_6748">
8 NUMBER OF SYMMETRY OPERATIONS<br
id="yui_3_16_0_ym19_1_1509705151887_6749">
1 0 0 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6750">
0 1 0 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6751">
0 0 1 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6752">
1<br
id="yui_3_16_0_ym19_1_1509705151887_6753">
-1 0 0 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6754">
0-1 0 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6755">
0 0 1 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6756">
2<br
id="yui_3_16_0_ym19_1_1509705151887_6757">
0-1 0 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6758">
1 0 0 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6759">
0 0 1 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6760">
3<br
id="yui_3_16_0_ym19_1_1509705151887_6761">
0 1 0 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6762">
-1 0 0 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6763">
0 0 1 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6764">
4<br
id="yui_3_16_0_ym19_1_1509705151887_6765">
1 0 0 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6766">
0-1 0 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6767">
0 0 1 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6768">
5<br
id="yui_3_16_0_ym19_1_1509705151887_6769">
-1 0 0 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6770">
0 1 0 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6771">
0 0 1 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6772">
6<br
id="yui_3_16_0_ym19_1_1509705151887_6773">
0-1 0 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6774">
-1 0 0 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6775">
0 0 1 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6776">
7<br
id="yui_3_16_0_ym19_1_1509705151887_6777">
0 1 0 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6778">
1 0 0 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6779">
0 0 1 0.00000000<br
id="yui_3_16_0_ym19_1_1509705151887_6780">
8<br
id="yui_3_16_0_ym19_1_1509705151887_6781">
</span></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
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