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<p class=MsoNormal><a name=SECTION05157000000000000000></a><a
name="sec:flow_eece"></a><span style='font-family:"Times New Roman","serif";
color:maroon'>Hi,<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>I am using WIEN2k ver. 7-2 and am studying the material<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>Pr Ba Co<sub>2</sub> O<sub>5.5</sub>; <o:p></o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>I have a question regarding the correct input for the “</span>case.ineece<span
style='font-family:"Times New Roman","serif";color:maroon'>”</span>
<span style='font-family:"Times New Roman","serif";color:maroon'>file <o:p></o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>[which is documented in the UG in <o:p></o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>Section 2.4.5.7 Exact-exchange and Hybrid functionals for
correlated electrons]<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>In my “case.struct” file I have an entry for Pr that
is of MULT= 2<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'>ATOM -7: X=0.50000000 Y=0.25000000
Z=0.50000000<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'>
MULT= 2 ISPLIT= 8<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'> -7: X=0.50000000
Y=0.75000000 Z=0.50000000<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'>Pr7
NPT= 781 R0=0.00001000 RMT= 2.4800 Z:
59.0
<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'>LOCAL ROT MATRIX: 0.0000000
1.0000000 0.0000000<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'>
0.0000000 0.0000000 1.0000000<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'>
1.0000000 0.0000000 0.0000000<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>In my “case.ineece” file I have an entry<o:p></o:p></span></p>
<p class=MsoNormal>7 1 3
Pr atom index, nlorb, lorb<o:p></o:p></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>where <o:p></o:p></span></p>
<table class=MsoNormalTable border=0 cellpadding=0>
<tr>
<td width=34 valign=top style='width:25.5pt;padding:2.25pt 2.25pt 2.25pt 2.25pt'></td>
<td width=28 valign=top style='width:21.0pt;padding:2.25pt 2.25pt 2.25pt 2.25pt'>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>iatom<o:p></o:p></span></p>
</td>
<td width=312 valign=top style='width:3.25in;padding:2.25pt 2.25pt 2.25pt 2.25pt'>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>is the index of atom in struct file<o:p></o:p></span></p>
</td>
</tr>
<tr>
<td width=34 valign=top style='width:25.5pt;padding:2.25pt 2.25pt 2.25pt 2.25pt'>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'> <o:p></o:p></span></p>
</td>
<td width=28 valign=top style='width:21.0pt;padding:2.25pt 2.25pt 2.25pt 2.25pt'>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>nlorb<o:p></o:p></span></p>
</td>
<td width=312 valign=top style='width:3.25in;padding:2.25pt 2.25pt 2.25pt 2.25pt'>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>is the number of orbital moments for which exact exchange shall
be calculated<o:p></o:p></span></p>
</td>
</tr>
<tr>
<td width=34 valign=top style='width:25.5pt;padding:2.25pt 2.25pt 2.25pt 2.25pt'>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'> <o:p></o:p></span></p>
</td>
<td width=28 valign=top style='width:21.0pt;padding:2.25pt 2.25pt 2.25pt 2.25pt'>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>lorb<o:p></o:p></span></p>
</td>
<td width=312 valign=top style='width:3.25in;padding:2.25pt 2.25pt 2.25pt 2.25pt'>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>= orbital numbers (repeated nlorb-times)<o:p></o:p></span></p>
</td>
</tr>
</table>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>To account for MULT=2 I simply duplicated this entry on the next
line of my “case.ineece” file. <o:p></o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>I handled cobalt’s 3-d entry similarly; “case.struct”
contains<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'>ATOM -9: X=0.00000000 Y=0.50000000
Z=0.25000000<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'>
MULT= 2 ISPLIT= 8<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'> -9: X=0.00000000
Y=0.50000000 Z=0.75000000<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'>Co9
NPT= 781 R0=0.00005000 RMT= 1.8300 Z:
27.0
<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'>LOCAL ROT MATRIX: 1.0000000
0.0000000 0.0000000<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'>
0.0000000 1.0000000 0.0000000<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'>
0.0000000 0.0000000 1.0000000<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'>ATOM -10: X=0.00000000 Y=0.00000000 Z=0.25000000<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'>
MULT= 2 ISPLIT= 8<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'> -10: X=0.00000000
Y=0.00000000 Z=0.75000000<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'>Co10 NPT=
781 R0=0.00005000 RMT= 1.8300 Z:
27.0
<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'>LOCAL ROT MATRIX: 1.0000000
0.0000000 0.0000000<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'>
0.0000000 1.0000000 0.0000000<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:10.0pt;
font-family:"Courier New"'>
0.0000000 0.0000000 1.0000000<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>and hence my final “case.ineece” file reads<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Courier New"'>------------------
top of file: case.ineece -----------<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Courier New"'>-9.0
6 emin, natorb<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>9 1 2 </span>Co-atom index,
nlorb, lorb<o:p></o:p></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>9 1 2 </span>Co-atom index,
nlorb, lorb<span style='font-family:"Times New Roman","serif";color:maroon'><o:p></o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>10 1 2 </span>Co-atom index, nlorb, lorb<span
style='font-family:"Times New Roman","serif";color:maroon'><o:p></o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>10 1 2 </span>Co-atom index, nlorb, lorb<span
style='font-family:"Times New Roman","serif";color:maroon'><o:p></o:p></span></p>
<p class=MsoNormal>7 1 3
Pr-atom index, nlorb, lorb<o:p></o:p></p>
<p class=MsoNormal>7 1 3
Pr-atom index, nlorb, lorb<o:p></o:p></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Courier New"'>EECE
HYBR / EECE mode<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Courier New"'>1.0
fraction of exact exchange<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Courier New"'>------------------
bottom of file ---------------------<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>My calculation converges after about 70 iterations, but I doubt
that I have actually set things up correctly. Can anyone please tell me the
correct way to include an atom whose MULT > 1 in the “case.ineece”
file? [I have tried giving all of the atoms in Pr<sub>2</sub> Ba<sub>2</sub> Co<sub>4</sub>
O<sub>11 </sub>unique names (and hence indices), but this seems to give rise to
equivalency errors later in the calculation.]<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-family:"Times New Roman","serif";
color:maroon'>Thanks in advance. <o:p></o:p></span></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style='font-size:10.0pt;font-family:"Arial","sans-serif"'><ns1:PersonName
ns0:style="BACKGROUND-POSITION: left bottom; BACKGROUND-IMAGE: url(res://ietag.dll/#34/#1001); BACKGROUND-REPEAT: repeat-x"
ns0:tabIndex="0"><span style='color:maroon'>Patrick Nash</span></ns1:PersonName><span
style='color:maroon'><o:p></o:p></span></span></p>
<p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style='font-size:10.0pt;font-family:"Arial","sans-serif";color:maroon'>Professor
of Physics<br>
Department of Physics and Astronomy<br>
The </span><span style='font-size:10.0pt;font-family:"Arial","sans-serif"'><ns1:PlaceType><span
style='color:maroon'>University</span></ns1:PlaceType><span style='color:maroon'>
of </span><ns1:PlaceName><span style='color:maroon'>Texas</span></ns1:PlaceName><span
style='color:maroon'> at </span><ns1:City><ns1:place><span style='color:maroon'>San
Antonio</span></ns1:place></ns1:City><span style='color:maroon'><br>
<a href="mailto:Patrick.NaPatrick.Nash@utsa.edu" title="mailto:pnash@utsa.edu"><span
style='color:blue'>Patrick.Nash@utsa.edu</span></a></span></span><span
style='font-size:12.0pt;font-family:"Times New Roman","serif";color:maroon'><o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:12.0pt;font-family:"Times New Roman","serif";
color:maroon'> </span><o:p></o:p></p>
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