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<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;" dir="ltr">
<p>Dear <span style="font-size: 14pt; font-family: DengXian, serif, "EmojiFont";">
<span style="font-size: 12pt;" lang="EN-US">Shaofeng Wang</span></span>,</p>
<p><br>
</p>
<p>I did not investigate your problem in detail, but I have spotted a few things which can be improved/tested:</p>
<p><br>
</p>
<p>1) I suggest to use pseudopotentials from the SSSP library: <a href="https://www.materialscloud.org/discover/sssp/table/efficiency" class="OWAAutoLink" id="LPlnk743095" previewremoved="true">
https://www.materialscloud.org/discover/sssp/table/efficiency</a></p>
<p>2) The cutoff 50/400 is probably not enough for phonons, please check.</p>
<p>3) <span class="x_DefaultFontHxMailStyle" style="font-family: DengXian, serif, "EmojiFont";">
<span style="font-size:12.0pt" lang="EN-US">occupations = 'fixed'</span></span> and
<span class="x_DefaultFontHxMailStyle" style="font-family: DengXian, serif, "EmojiFont";">
<span style="font-size:12.0pt" lang="EN-US">starting_magnetization</span></span> are not compatible, I think.
<span class="x_DefaultFontHxMailStyle" style="font-family: DengXian, serif, "EmojiFont";">
<span style="font-size:12.0pt" lang="EN-US">starting_magnetization</span></span> must be used with a smearing, AFAIK.</p>
<p>4) <span class="x_DefaultFontHxMailStyle" style="font-family: DengXian, serif, "EmojiFont";">
<span style="font-size:12.0pt" lang="EN-US">starting_magnetization</span></span> and
<span class="x_DefaultFontHxMailStyle" style="font-family: DengXian, serif, "EmojiFont";">
<span style="font-size:12.0pt" lang="EN-US">tot_magnetization</span></span> should not be used together (please check the documentation)<br>
</p>
<p>5) Hubbard U is implemented in DFPT (i.e. DFPT+U, <a href="https://arxiv.org/abs/1910.06195">
arXiv:1910.06195</a><span></span>) but it will be even more costly than standard DFPT. Your system is indeed very large: probably the frozen-phonon approach is a better solution (e.g. using Phonopy)</p>
<p>6) If the convergence of phonons is problematic, try to reduce alpha_mix in the input for ph.x</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of 王少锋（Shaofeng） <wangshaofeng@iae.ac.cn><br>
<b>Sent:</b> Wednesday, January 15, 2020 10:25:14 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] ph.x is hard to converge</font>
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<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">Dear expert,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">I am try to calculate the dynamical matrix of arsenate adsorbed on goethite slab using spin-polized GGA. However, the ph.x calculation is hard to converge
even though the force threshold is set to 10^-6. The input scf and output of phonon calculation are shown as follow. In addition, since 92 atoms were used, the calculation is very slow. Is there some method to only calculate the dynamical matrix of adsorbed
arsenic. I tried the parameter of nat_todo. But wrong result was obtained. <o:p>
</o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">Maybe lda+U should be used? But it may need a very big memory.
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">Please give me some suggestions.
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">Thanks in advance.<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">&CONTROL<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> title = 'relax simulation of HAsO on goethite 110'<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> calculation = 'scf' ,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> outdir = './tmp/' ,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> pseudo_dir = '../pseudo/uspp' ,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> restart_mode='from_scratch',<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> prefix = 'mm' ,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> tstress = .true. ,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> tprnfor = .true. ,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">wf_collect=.true.<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">/<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">&SYSTEM<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> a = 1.23199e+01<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> b = 1.08973e+01<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> c = 1.50000e+01<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ibrav = 8<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> nat = 92<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ntyp = 5,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ecutwfc = 50 ,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ecutrho = 400 ,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">! input_dft = 'pbe' ,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> vdw_corr = 'DFT-D' ,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> tot_charge = -1 ,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> occupations = 'fixed' ,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> nspin = 2 ,
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> starting_magnetization(1) = 0.5 ,
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> starting_magnetization(2) = -0.5 ,
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> tot_magnetization = 0 ,
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">! lda_plus_u=.true. ,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">! Hubbard_U(1)=3.34,
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">! Hubbard_U(2)=3.34,
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">! nosym=.true.<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">/<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">&ELECTRONS<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> electron_maxstep = 150,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> conv_thr = 1.0d-10 ,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> mixing_mode = 'plain'<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> mixing_beta = 0.5 ,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">/<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">&IONS<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ion_dynamics = 'bfgs' ,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">/<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">&CELL<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">cell_dofree = 'xy' ,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">/<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">ATOMIC_SPECIES<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Fe 55.845 026-Fe-pbe.van ! Fe_ONCV_PBE-1.0.upf ! Fe_00PBE_OP.ncpp ! Fe.pbe-sp-van_mit.UPF !
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Fe1 55.845 026-Fe-pbe.van ! Fe_ONCV_PBE-1.0.upf ! Fe_00PBE_OP.ncpp ! Fe.pbe-sp-van_mit.UPF !
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> O 15.99940 008-O-pbe.van ! O_ONCV_PBE-1.0.upf ! O_00PBE_OP.ncpp ! O_00PBE.usp.UPF ! O_00.usp.UPF !
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> H 1.00794 001-H-pbe.van ! H_ONCV_PBE-1.0.upf ! H_00PBE_OP.ncpp ! H_00PBE.usp.UPF ! 001-H-pw91.van !
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> As 74.92160 033-As-pbe.van ! As_ONCV_PBE-1.2.upf ! As.LDA-PW-paw.UPF ! As.pbe-hgh.UPF ! As.pz-hgh.UPF
</span></span><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt">！<span lang="EN-US"><o:p></o:p></span></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">ATOMIC_POSITIONS (crystal)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.064364758 0.701265012 0.341619991<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.187154387 0.324204483 0.299051903<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.187947486 0.660133895 0.075472986<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.060463845 0.035321753 0.115631391<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.100544549 0.463208257 0.370889198<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.137582111 0.895163281 0.042083630<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.061424123 0.144207467 0.378713497<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.181766676 0.209696931 0.038979640<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.346409399 0.683684996 0.338353458<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.436109060 0.323110364 0.294227336<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.439716718 0.674156710 0.065234064<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.308294669 0.031461085 0.114704535<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.381231511 0.893075426 0.040189003<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.313373306 0.143049595 0.379439671<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.436919181 0.216141498 0.032414862<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.526920773 0.688382603 0.337601158<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.687057339 0.325288319 0.299028919<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.687400094 0.657169366 0.077200533<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">H 0.562149076 0.031619110 0.114308550<o:p></o:p></span></span></p>
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<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">Fe1 0.686211564 0.064799984 0.255313070<o:p></o:p></span></span></p>
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<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">Fe1 0.936251835 0.064552080 0.255585678<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">Fe 0.937031850 0.549953608 0.236023425<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">Fe1 0.811262440 0.300305345 0.159094299<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">As 0.442083313 0.519683058 0.437923059<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">K_POINTS automatic<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">1 1 1 0 0 0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">The output file of phonon as fllow.<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt">The output (if any) follows:<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Program PHONON v.6.3MaX starts on 14Jan2020 at 18: 2:58
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> This program is part of the open-source Quantum ESPRESSO suite<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> for quantum simulation of materials; please cite<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> URL http://www.quantum-espresso.org",
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> in publications or presentations arising from this work. More details at<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> http://www.quantum-espresso.org/quote<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Parallel version (MPI), running on 80 processors<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> MPI processes distributed on 4 nodes<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> R & G space division: proc/nbgrp/npool/nimage = 80<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Reading data from directory:<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ./tmp/mm.save/<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> IMPORTANT: XC functional enforced from input :<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Exchange-correlation = PBE ( 1 4 3 4 0 0)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Any further DFT definition will be discarded<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Please, verify this is what you really want<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ============================================================<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | pseudopotential report for atomic species: 1 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | pseudo potential version 7 3 6 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ------------------------------------------------------------<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | Fe PBE exchange-corr |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | z = 26. zv( 1) = 16. exfact = 5.00000 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | ifpcor = 1 atomic energy =-251.86036 Ry |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | index orbital occupation energy |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 1 300 2.00 -8.02 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 2 310 6.00 -5.51 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 3 320 5.00 -1.58 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 4 400 2.00 -1.03 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 5 410 0.00 -0.62 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | rinner = 1.2000 1.2000 1.2000 1.2000 1.2000 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | new generation scheme: |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | nbeta = 6 kkbeta = 607 rcloc = 1.7000 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | ibeta l epsilon rcut |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 1 0 -8.02 1.55 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 2 0 -1.03 1.55 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 3 1 -5.51 1.60 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 4 1 -0.62 1.60 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 5 2 -1.58 1.70 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 6 2 -0.90 1.70 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ============================================================<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ============================================================<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | pseudopotential report for atomic species: 2 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | pseudo potential version 7 3 6 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ------------------------------------------------------------<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | Fe PBE exchange-corr |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | z = 26. zv( 2) = 16. exfact = 5.00000 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | ifpcor = 1 atomic energy =-251.86036 Ry |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | index orbital occupation energy |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 1 300 2.00 -8.02 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 2 310 6.00 -5.51 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 3 320 5.00 -1.58 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 4 400 2.00 -1.03 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 5 410 0.00 -0.62 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | rinner = 1.2000 1.2000 1.2000 1.2000 1.2000 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | new generation scheme: |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | nbeta = 6 kkbeta = 607 rcloc = 1.7000 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | ibeta l epsilon rcut |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 1 0 -8.02 1.55 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 2 0 -1.03 1.55 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 3 1 -5.51 1.60 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 4 1 -0.62 1.60 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 5 2 -1.58 1.70 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 6 2 -0.90 1.70 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ============================================================<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ============================================================<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | pseudopotential report for atomic species: 3 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | pseudo potential version 7 3 6 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ------------------------------------------------------------<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | oxygen PBE exchange-corr |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | z = 8. zv( 3) = 6. exfact = 5.00000 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | ifpcor = 0 atomic energy = -31.59539 Ry |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | index orbital occupation energy |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 1 200 2.00 -1.76 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 2 210 4.00 -0.66 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | rinner = 1.0000 1.0000 1.0000 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | new generation scheme: |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | nbeta = 4 kkbeta = 507 rcloc = 1.0000 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | ibeta l epsilon rcut |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 1 0 -1.76 1.30 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 2 0 -0.20 1.30 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 3 1 -0.80 1.30 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 4 1 0.20 1.30 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ============================================================<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ============================================================<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | pseudopotential report for atomic species: 4 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | pseudo potential version 7 3 6 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ------------------------------------------------------------<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | hydrogen PBE exchange-corr |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | z = 1. zv( 4) = 1. exfact = 5.00000 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | ifpcor = 0 atomic energy = -0.91774 Ry |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | index orbital occupation energy |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 1 100 1.00 -0.48 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | rinner = 0.6000 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | new generation scheme: |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | nbeta = 2 kkbeta = 371 rcloc = 0.8000 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | ibeta l epsilon rcut |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 1 0 -0.48 0.80 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 2 0 0.50 0.80 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ============================================================<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ============================================================<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | pseudopotential report for atomic species: 5 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | pseudo potential version 7 3 6 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ------------------------------------------------------------<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | arsenic ( 4elec) PBE exchange-corr |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | z = 33. zv( 5) = 5. exfact = 5.00000 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | ifpcor = 0 atomic energy = -12.29522 Ry |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | index orbital occupation energy |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 1 400 2.00 -1.07 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 2 410 3.00 -0.38 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | rinner = 1.5000 1.5000 1.5000 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | new generation scheme: |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | nbeta = 4 kkbeta = 623 rcloc = 1.6000 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | ibeta l epsilon rcut |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 1 0 -1.07 1.60 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 2 0 -0.38 1.60 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 3 1 -0.38 1.60 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> | 4 1 0.50 1.60 |<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ============================================================<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Parallelization info<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> --------------------<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> sticks: dense smooth PW G-vecs: dense smooth PW<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Min 190 95 23 22945 8111 1009<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Max 192 96 24 22953 8120 1018<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Sum 15263 7633 1911 1835923 649151 81069<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Generating pointlists ...<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> new r_m : 0.0636 (alat units) 1.4813 (a.u.) for type 1<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> new r_m : 0.0614 (alat units) 1.4304 (a.u.) for type 2<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> new r_m : 0.0326 (alat units) 0.7589 (a.u.) for type 3<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> new r_m : 0.0326 (alat units) 0.7589 (a.u.) for type 4<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> new r_m : 0.0548 (alat units) 1.2767 (a.u.) for type 5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Check: negative/imaginary core charge= -0.000008 0.000000<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> negative rho (up, down): 6.235E-03 6.252E-03<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Calculation of q = 0.0000000 0.0000000 0.0000000<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ir calculation for HAsO4 adsorbed on goethite 110 in mm <o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> bravais-lattice index = 8<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> lattice parameter (alat) = 23.2812 a.u.<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> unit-cell volume = 13589.8279 (a.u.)^3<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> number of atoms/cell = 92<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> number of atomic types = 5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> kinetic-energy cut-off = 50.0000 Ry<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> charge density cut-off = 400.0000 Ry<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> convergence threshold = 1.0E-12<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> beta = 0.7000<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> number of iterations used = 4<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Exchange-correlation = PBE ( 1 4 3 4 0 0)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> celldm(1)= 23.28124 celldm(2)= 0.88453 celldm(3)= 1.21754<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> crystal axes: (cart. coord. in units of alat)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> a(1) = ( 1.0000 0.0000 0.0000 )
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> a(2) = ( 0.0000 0.8845 0.0000 )
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> a(3) = ( 0.0000 0.0000 1.2175 )
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> reciprocal axes: (cart. coord. in units 2 pi/alat)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> b(1) = ( 1.0000 0.0000 0.0000 )
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> b(2) = ( 0.0000 1.1305 0.0000 )
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> b(3) = ( 0.0000 0.0000 0.8213 )
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Atoms inside the unit cell:
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Cartesian axes<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> site n. atom mass positions (alat units)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 1 H 1.0079 tau( 1) = ( 0.06436 0.62029 0.41594 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 2 H 1.0079 tau( 2) = ( 0.18715 0.28677 0.36411 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 3 H 1.0079 tau( 3) = ( 0.18795 0.58391 0.09189 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 4 H 1.0079 tau( 4) = ( 0.06046 0.03124 0.14079 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 5 H 1.0079 tau( 5) = ( 0.10054 0.40972 0.45157 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 6 H 1.0079 tau( 6) = ( 0.13758 0.79180 0.05124 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 7 H 1.0079 tau( 7) = ( 0.06142 0.12756 0.46110 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 8 H 1.0079 tau( 8) = ( 0.18177 0.18548 0.04746 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 9 H 1.0079 tau( 9) = ( 0.34641 0.60474 0.41196 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 10 H 1.0079 tau( 10) = ( 0.43611 0.28580 0.35823 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 11 H 1.0079 tau( 11) = ( 0.43972 0.59631 0.07943 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 12 H 1.0079 tau( 12) = ( 0.30829 0.02783 0.13966 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 13 H 1.0079 tau( 13) = ( 0.38123 0.78995 0.04893 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 14 H 1.0079 tau( 14) = ( 0.31337 0.12653 0.46198 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 15 H 1.0079 tau( 15) = ( 0.43692 0.19118 0.03947 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 16 H 1.0079 tau( 16) = ( 0.52692 0.60889 0.41104 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 17 H 1.0079 tau( 17) = ( 0.68706 0.28773 0.36408 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 18 H 1.0079 tau( 18) = ( 0.68740 0.58128 0.09399 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 19 H 1.0079 tau( 19) = ( 0.56215 0.02797 0.13918 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 20 H 1.0079 tau( 20) = ( 0.64593 0.41211 0.48849 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 21 H 1.0079 tau( 21) = ( 0.63747 0.78911 0.05042 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 22 H 1.0079 tau( 22) = ( 0.56035 0.12717 0.46146 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 23 H 1.0079 tau( 23) = ( 0.69065 0.18523 0.04807 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 24 H 1.0079 tau( 24) = ( 0.81062 0.62047 0.41643 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 25 H 1.0079 tau( 25) = ( 0.93658 0.28936 0.36438 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 26 H 1.0079 tau( 26) = ( 0.93780 0.58499 0.09093 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 27 H 1.0079 tau( 27) = ( 0.81162 0.03132 0.14047 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 28 H 1.0079 tau( 28) = ( 0.85591 0.40930 0.44926 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 29 H 1.0079 tau( 29) = ( 0.88684 0.79160 0.04960 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 30 H 1.0079 tau( 30) = ( 0.81059 0.12853 0.46021 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 31 H 1.0079 tau( 31) = ( 0.93634 0.19522 0.04457 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 32 H 1.0079 tau( 32) = ( 0.26663 0.41096 0.53587 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 33 O 15.9994 tau( 33) = ( 0.06162 0.41040 0.22717 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 34 O 15.9994 tau( 34) = ( 0.06265 0.59711 0.34033 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 35 O 15.9994 tau( 35) = ( 0.18416 0.25621 0.08333 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 36 O 15.9994 tau( 36) = ( 0.17723 0.40905 0.42848 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 37 O 15.9994 tau( 37) = ( 0.18676 0.23031 0.30483 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 38 O 15.9994 tau( 38) = ( 0.18630 0.79543 0.27990 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 39 O 15.9994 tau( 39) = ( 0.18442 0.60724 0.16732 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 40 O 15.9994 tau( 40) = ( 0.06309 0.79375 0.08036 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 41 O 15.9994 tau( 41) = ( 0.06136 0.06047 0.41883 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 42 O 15.9994 tau( 42) = ( 0.06065 0.08971 0.19852 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 43 O 15.9994 tau( 43) = ( 0.30744 0.40748 0.21720 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 44 O 15.9994 tau( 44) = ( 0.31461 0.59432 0.33543 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 45 O 15.9994 tau( 45) = ( 0.43628 0.25850 0.08136 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 46 O 15.9994 tau( 46) = ( 0.43417 0.40485 0.40412 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 47 O 15.9994 tau( 47) = ( 0.43618 0.22801 0.29954 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 48 O 15.9994 tau( 48) = ( 0.43694 0.79496 0.27799 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 49 O 15.9994 tau( 49) = ( 0.43604 0.60891 0.15737 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 50 O 15.9994 tau( 50) = ( 0.30842 0.79225 0.08144 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 51 O 15.9994 tau( 51) = ( 0.31209 0.06121 0.41703 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 52 O 15.9994 tau( 52) = ( 0.30965 0.08774 0.19636 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 53 O 15.9994 tau( 53) = ( 0.56457 0.40821 0.21721 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 54 O 15.9994 tau( 54) = ( 0.55915 0.59498 0.33666 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 55 O 15.9994 tau( 55) = ( 0.68839 0.25643 0.08302 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 56 O 15.9994 tau( 56) = ( 0.69878 0.40675 0.42565 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 57 O 15.9994 tau( 57) = ( 0.68609 0.23064 0.30452 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 58 O 15.9994 tau( 58) = ( 0.68753 0.79602 0.27906 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 59 O 15.9994 tau( 59) = ( 0.68705 0.60739 0.16859 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 60 O 15.9994 tau( 60) = ( 0.56361 0.79152 0.08070 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 61 O 15.9994 tau( 61) = ( 0.56108 0.06171 0.41665 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 62 O 15.9994 tau( 62) = ( 0.56228 0.08780 0.19589 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 63 O 15.9994 tau( 63) = ( 0.81069 0.41113 0.22559 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 64 O 15.9994 tau( 64) = ( 0.81245 0.59824 0.34054 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 65 O 15.9994 tau( 65) = ( 0.93651 0.26281 0.08603 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 66 O 15.9994 tau( 66) = ( 0.93271 0.40961 0.42437 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 67 O 15.9994 tau( 67) = ( 0.93660 0.23110 0.30609 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 68 O 15.9994 tau( 68) = ( 0.93704 0.79565 0.27943 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 69 O 15.9994 tau( 69) = ( 0.93604 0.60800 0.16652 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 70 O 15.9994 tau( 70) = ( 0.81310 0.79390 0.08021 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 71 O 15.9994 tau( 71) = ( 0.81130 0.06109 0.41847 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 72 O 15.9994 tau( 72) = ( 0.81197 0.08990 0.19809 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 73 O 15.9994 tau( 73) = ( 0.55240 0.41519 0.59255 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 74 O 15.9994 tau( 74) = ( 0.32532 0.40821 0.59338 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 75 O 15.9994 tau( 75) = ( 0.43050 0.59358 0.51270 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 76 Fe 55.8450 tau( 76) = ( 0.06031 0.71803 0.21928 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 77 Fe1 55.8450 tau( 77) = ( 0.18659 0.05671 0.31172 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 78 Fe 55.8450 tau( 78) = ( 0.19062 0.48714 0.29034 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 79 Fe1 55.8450 tau( 79) = ( 0.06117 0.26498 0.19396 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 80 Fe 55.8450 tau( 80) = ( 0.31001 0.71610 0.22212 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 81 Fe1 55.8450 tau( 81) = ( 0.43655 0.05642 0.30945 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 82 Fe 55.8450 tau( 82) = ( 0.43731 0.48413 0.26898 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 83 Fe1 55.8450 tau( 83) = ( 0.31057 0.26101 0.18861 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 84 Fe 55.8450 tau( 84) = ( 0.56075 0.71620 0.22097 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 85 Fe1 55.8450 tau( 85) = ( 0.68621 0.05732 0.31085 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 86 Fe 55.8450 tau( 86) = ( 0.68513 0.48635 0.29424 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 87 Fe1 55.8450 tau( 87) = ( 0.56247 0.26197 0.18901 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 88 Fe 55.8450 tau( 88) = ( 0.80988 0.71788 0.21910 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 89 Fe1 55.8450 tau( 89) = ( 0.93625 0.05710 0.31119 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 90 Fe 55.8450 tau( 90) = ( 0.93703 0.48645 0.28737 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 91 Fe1 55.8450 tau( 91) = ( 0.81126 0.26563 0.19370 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 92 As 74.9216 tau( 92) = ( 0.44208 0.45967 0.53319 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Computing dynamical matrix for
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> q = ( 0.0000000 0.0000000 0.0000000 )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 2 Sym.Ops. (with q -> -q+G )<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> G cutoff = 5491.7702 ( 22953 G-vectors) FFT grid: (150,135,192)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> G cutoff = 2745.8851 ( 8120 G-vectors) smooth grid: (108, 96,128)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> number of k points= 2<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> cart. coord. in units 2pi/alat<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> PseudoPot. # 1 for Fe read from file:<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ../pseudo/uspp/026-Fe-pbe.van<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> MD5 check sum: 4c54934611f1f674cea7aa2b83d17af9<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Pseudo is Ultrasoft + core correction, Zval = 16.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Generated by Vanderbilt code, v. 7.3.6<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Using radial grid of 861 points, 6 beta functions with:
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(1) = 0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(2) = 0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(3) = 1<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(4) = 1<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(5) = 2<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(6) = 2<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 1.200 1.200<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> PseudoPot. # 2 for Fe read from file:<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ../pseudo/uspp/026-Fe-pbe.van<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> MD5 check sum: 4c54934611f1f674cea7aa2b83d17af9<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Pseudo is Ultrasoft + core correction, Zval = 16.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Generated by Vanderbilt code, v. 7.3.6<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Using radial grid of 861 points, 6 beta functions with:
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(1) = 0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(2) = 0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(3) = 1<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(4) = 1<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(5) = 2<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(6) = 2<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 1.200 1.200<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> PseudoPot. # 3 for ox read from file:<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ../pseudo/uspp/008-O-pbe.van<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> MD5 check sum: 1f28c3380a51166bda98f070363088fb<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Pseudo is Ultrasoft, Zval = 6.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Generated by Vanderbilt code, v. 7.3.6<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Using radial grid of 737 points, 4 beta functions with:
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(1) = 0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(2) = 0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(3) = 1<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(4) = 1<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> PseudoPot. # 4 for hy read from file:<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ../pseudo/uspp/001-H-pbe.van<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> MD5 check sum: 2a3eff444aab98122719985ccb2feeea<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Pseudo is Ultrasoft, Zval = 1.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Generated by Vanderbilt code, v. 7.3.6<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Using radial grid of 615 points, 2 beta functions with:
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(1) = 0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(2) = 0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Q(r) pseudized with 6 coefficients, rinner = 0.600<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> PseudoPot. # 5 for ar read from file:<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ../pseudo/uspp/033-As-pbe.van<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> MD5 check sum: cadbed46f81c25d0eb6db40a23dece49<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Pseudo is Ultrasoft, Zval = 5.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Generated by Vanderbilt code, v. 7.3.6<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Using radial grid of 875 points, 4 beta functions with:
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(1) = 0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(2) = 0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(3) = 1<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> l(4) = 1<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Q(r) pseudized with 8 coefficients, rinner = 1.500 1.500 1.500<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Mode symmetry, C_1 (1) point group:<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> k=gamma and q=gamma tricks are used<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Atomic displacements:<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> There are 276 irreducible representations<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 1 1 modes - Calculated using asr<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 2 1 modes - Calculated using asr<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 3 1 modes - Calculated using asr<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 4 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 5 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 6 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 7 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 8 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 9 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 10 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 11 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 12 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 13 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 14 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 15 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 16 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 17 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 18 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 19 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 20 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 21 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 22 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 23 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 24 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 25 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 26 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 27 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 28 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 29 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 30 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 31 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 32 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 33 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 34 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 35 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 36 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 37 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 38 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 39 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 40 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 41 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 42 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 43 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 44 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 45 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 46 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 47 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 48 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 49 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 50 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 51 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 52 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 53 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 54 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 55 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 56 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 57 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 58 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 59 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 60 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 61 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 62 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 63 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 64 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 65 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 66 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 67 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 68 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 69 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 70 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 71 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 72 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 73 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 74 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 75 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 76 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 77 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 78 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 79 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 80 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 81 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 82 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 83 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 84 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 85 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 86 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 87 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 88 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 89 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 90 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 91 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 92 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 93 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 94 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 95 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 96 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 97 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 98 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 99 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 100 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 101 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 102 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 103 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 104 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 105 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 106 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 107 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 108 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 109 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 110 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 111 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 112 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 113 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 114 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 115 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 116 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 117 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 118 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 119 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 120 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 121 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 122 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 123 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 124 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 125 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 126 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 127 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 128 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 129 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 130 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 131 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 132 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 133 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 134 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 135 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 136 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 137 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 138 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 139 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 140 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 141 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 142 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 143 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 144 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 145 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 146 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 147 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 148 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 149 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 150 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 151 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 152 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 153 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 154 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 155 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 156 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 157 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 158 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 159 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 160 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 161 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 162 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 163 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 164 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 165 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 166 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 167 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 168 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 169 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 170 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 171 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 172 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 173 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 174 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 175 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 176 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 177 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 178 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 179 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 180 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 181 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 182 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 183 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 184 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 185 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 186 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 187 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 188 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 189 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 190 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 191 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 192 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 193 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 194 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 195 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 196 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 197 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 198 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 199 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 200 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 201 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 202 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 203 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 204 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 205 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 206 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 207 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 208 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 209 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 210 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 211 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 212 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 213 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 214 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 215 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 216 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 217 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 218 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 219 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 220 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 221 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 222 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 223 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 224 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 225 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 226 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 227 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 228 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 229 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 230 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 231 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 232 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 233 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 234 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 235 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 236 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 237 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 238 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 239 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 240 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 241 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 242 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 243 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 244 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 245 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 246 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 247 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 248 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 249 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 250 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 251 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 252 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 253 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 254 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 255 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 256 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 257 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 258 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 259 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 260 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 261 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 262 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 263 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 264 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 265 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 266 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 267 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 268 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 269 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 270 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 271 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 272 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 273 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 274 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 275 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation 276 1 modes -A To be done<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Alpha used in Ewald sum = 2.8000<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> -------------------------------------------------<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Parameters for Dispersion (Grimme-D2) Correction:<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> -------------------------------------------------<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> atom VdW radius C_6
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Fe 2.952 374.666<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Fe1 2.952 374.666<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> O 2.536 24.284<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> H 1.892 4.857<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> As 3.326 567.896<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> negative rho (up, down): 6.235E-03 6.252E-03<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> PHONON : 22m30.28s CPU 30m54.17s WALL<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation # 4 mode # 4<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Self-consistent Calculation<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 1 total cpu time : 1882.0 secs av.it.: 2.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.461E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 2 total cpu time : 1940.5 secs av.it.: 31.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 5.883E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.801E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 3 total cpu time : 1996.3 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.342E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.319E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 4 total cpu time : 2049.4 secs av.it.: 27.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.148E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.520E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 5 total cpu time : 2103.1 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 5.020E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.078E-12<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 6 total cpu time : 2160.5 secs av.it.: 30.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.442E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.559E-13<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> End of self-consistent calculation<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ik 1 ibnd 0 linter: root not converged 1.605E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ik 1 ibnd 0 linter: root not converged 2.201E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ik 1 ibnd 0 linter: root not converged 3.381E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Convergence has been achieved
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation # 5 mode # 5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Self-consistent Calculation<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 1 total cpu time : 2631.3 secs av.it.: 4.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.368E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 2 total cpu time : 2692.2 secs av.it.: 32.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.170E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.287E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 3 total cpu time : 2743.3 secs av.it.: 26.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 7.271E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.829E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 4 total cpu time : 2796.1 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 2.198E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.361E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 5 total cpu time : 2849.9 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 8.580E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.860E-12<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 6 total cpu time : 2906.0 secs av.it.: 30.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 2.619E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.070E-12<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 7 total cpu time : 2961.8 secs av.it.: 29.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 2.252E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.369E-13<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> End of self-consistent calculation<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Convergence has been achieved
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation # 6 mode # 6<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Self-consistent Calculation<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 1 total cpu time : 3010.3 secs av.it.: 4.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.375E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 2 total cpu time : 3070.2 secs av.it.: 32.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 9.682E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.314E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 3 total cpu time : 3123.1 secs av.it.: 27.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 3.626E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.624E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 4 total cpu time : 3174.5 secs av.it.: 27.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 2.574E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.651E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 5 total cpu time : 3229.4 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 6.820E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.903E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 6 total cpu time : 3283.9 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 4.362E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.038E-12<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 7 total cpu time : 3338.9 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 2.653E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.918E-12<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 8 total cpu time : 3395.8 secs av.it.: 30.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.385E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.654E-13<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> End of self-consistent calculation<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Convergence has been achieved
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation # 7 mode # 7<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Self-consistent Calculation<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 1 total cpu time : 3442.3 secs av.it.: 2.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.009E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 2 total cpu time : 3500.5 secs av.it.: 31.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 5.486E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.759E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 3 total cpu time : 3554.4 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.661E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.486E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 4 total cpu time : 3606.3 secs av.it.: 27.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.219E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.559E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 5 total cpu time : 3660.1 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 5.059E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.306E-12<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 6 total cpu time : 3715.3 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.818E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.162E-12<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 7 total cpu time : 3772.4 secs av.it.: 29.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.078E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.003E-13<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> End of self-consistent calculation<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Convergence has been achieved
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> …………………………….<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation # 97 mode # 97<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Self-consistent Calculation<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 1 total cpu time : 40660.2 secs av.it.: 8.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.055E-08<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 2 total cpu time : 40721.2 secs av.it.: 31.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.027E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.886E-07<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 3 total cpu time : 40774.5 secs av.it.: 27.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 4.342E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.941E-08<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 4 total cpu time : 40827.8 secs av.it.: 27.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.393E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.831E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 5 total cpu time : 40884.6 secs av.it.: 29.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 5.320E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.219E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 6 total cpu time : 40939.1 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 4.710E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.328E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 7 total cpu time : 40992.2 secs av.it.: 27.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 3.054E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.858E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 8 total cpu time : 41047.8 secs av.it.: 29.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.691E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.592E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 9 total cpu time : 41105.1 secs av.it.: 30.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.262E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.451E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 10 total cpu time : 41159.7 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 2.335E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.642E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 11 total cpu time : 41213.3 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.625E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.868E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 12 total cpu time : 41271.0 secs av.it.: 31.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 4.322E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.376E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 13 total cpu time : 41324.2 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.173E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.773E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 14 total cpu time : 41377.9 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 8.817E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.392E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 15 total cpu time : 41432.1 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 6.627E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.674E-12<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 16 total cpu time : 41488.0 secs av.it.: 29.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 2.162E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.003E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 17 total cpu time : 41545.4 secs av.it.: 30.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 3.168E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.674E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 18 total cpu time : 41599.2 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 6.062E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.479E-12<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 19 total cpu time : 41652.2 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.865E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.328E-12<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 20 total cpu time : 41707.7 secs av.it.: 29.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.526E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.029E-12<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 21 total cpu time : 41764.8 secs av.it.: 30.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.740E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.790E-12<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 22 total cpu time : 41819.8 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 2.406E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.124E-12<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 23 total cpu time : 41872.3 secs av.it.: 27.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 2.264E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.586E-13<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> End of self-consistent calculation<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Convergence has been achieved
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Representation # 98 mode # 98<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> Self-consistent Calculation<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 1 total cpu time : 41930.2 secs av.it.: 9.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.041E-08<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 2 total cpu time : 41990.8 secs av.it.: 32.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.429E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.169E-06<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 3 total cpu time : 42041.2 secs av.it.: 26.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.081E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.999E-08<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 4 total cpu time : 42094.0 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.732E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.594E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 5 total cpu time : 42148.0 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 9.270E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.303E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 6 total cpu time : 42202.7 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 4.799E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.494E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 7 total cpu time : 42256.8 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 3.081E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.346E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 8 total cpu time : 42311.9 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.829E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.713E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 9 total cpu time : 42370.3 secs av.it.: 31.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 9.334E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.800E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 10 total cpu time : 42427.0 secs av.it.: 29.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.673E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.893E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 11 total cpu time : 42479.7 secs av.it.: 27.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 2.212E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 12 total cpu time : 42536.1 secs av.it.: 30.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 4.776E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.318E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 13 total cpu time : 42591.7 secs av.it.: 29.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 7.292E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.797E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 14 total cpu time : 42648.7 secs av.it.: 30.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 8.244E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.920E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 15 total cpu time : 42701.9 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.386E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.350E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 16 total cpu time : 42755.1 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 7.315E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.088E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 17 total cpu time : 42814.5 secs av.it.: 32.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 3.298E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.462E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 18 total cpu time : 42868.4 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.209E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.701E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 19 total cpu time : 42922.5 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 8.186E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.797E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 20 total cpu time : 42976.6 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 6.162E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.685E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 21 total cpu time : 43032.4 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 4.104E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.788E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 22 total cpu time : 43091.0 secs av.it.: 31.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 5.280E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.479E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 23 total cpu time : 43143.4 secs av.it.: 27.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.574E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.090E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 24 total cpu time : 43199.7 secs av.it.: 30.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 3.302E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.010E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 25 total cpu time : 43255.0 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 4.483E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.839E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 26 total cpu time : 43311.0 secs av.it.: 30.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 6.196E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.228E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 27 total cpu time : 43365.2 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 9.606E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.726E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 28 total cpu time : 43417.7 secs av.it.: 27.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 7.567E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.734E-12<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 29 total cpu time : 43477.3 secs av.it.: 31.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 2.595E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.506E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 30 total cpu time : 43532.2 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 8.663E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.210E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 31 total cpu time : 43588.4 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 5.666E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.258E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 32 total cpu time : 43642.1 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 6.525E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.228E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 33 total cpu time : 43696.3 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 3.505E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.264E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 34 total cpu time : 43755.7 secs av.it.: 31.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 3.555E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.805E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 35 total cpu time : 43807.7 secs av.it.: 27.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.343E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.435E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 36 total cpu time : 43862.9 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 3.788E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.305E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 37 total cpu time : 43918.0 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 3.612E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.430E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 38 total cpu time : 43974.3 secs av.it.: 30.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 4.930E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.586E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 39 total cpu time : 44029.0 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 7.474E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.758E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 40 total cpu time : 44080.9 secs av.it.: 27.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 9.878E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.379E-12<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 41 total cpu time : 44139.0 secs av.it.: 31.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 2.895E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.437E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 42 total cpu time : 44193.9 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 7.373E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.270E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 43 total cpu time : 44249.2 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 6.535E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.972E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 44 total cpu time : 44302.2 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 9.472E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.099E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 45 total cpu time : 44355.7 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 4.582E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.088E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 46 total cpu time : 44414.9 secs av.it.: 32.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 3.298E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.987E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 47 total cpu time : 44467.9 secs av.it.: 27.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.410E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.191E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 48 total cpu time : 44522.1 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 5.649E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.969E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 49 total cpu time : 44576.9 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 4.438E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.383E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 50 total cpu time : 44632.7 secs av.it.: 29.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 4.881E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.721E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 51 total cpu time : 44689.1 secs av.it.: 30.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 6.871E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.358E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 52 total cpu time : 44740.8 secs av.it.: 27.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.535E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.486E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 53 total cpu time : 44797.5 secs av.it.: 30.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 3.855E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.260E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 54 total cpu time : 44853.1 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 7.252E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.206E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 55 total cpu time : 44909.0 secs av.it.: 29.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 7.878E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.575E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 56 total cpu time : 44962.8 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.255E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.453E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 57 total cpu time : 45015.9 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 8.033E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.711E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 58 total cpu time : 45074.8 secs av.it.: 31.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 4.136E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.668E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 59 total cpu time : 45127.8 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.633E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.024E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 60 total cpu time : 45181.7 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.012E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.160E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 61 total cpu time : 45236.3 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 7.848E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.115E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 62 total cpu time : 45291.4 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 6.415E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.392E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 63 total cpu time : 45348.9 secs av.it.: 30.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 7.343E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.092E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 64 total cpu time : 45399.4 secs av.it.: 26.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 2.663E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.556E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 65 total cpu time : 45454.6 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 6.750E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.114E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 66 total cpu time : 45509.3 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 9.008E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.030E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 67 total cpu time : 45566.1 secs av.it.: 30.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.015E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.603E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 68 total cpu time : 45621.0 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.613E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.036E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 69 total cpu time : 45673.5 secs av.it.: 27.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.742E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.896E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 70 total cpu time : 45731.5 secs av.it.: 30.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 6.997E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.664E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 71 total cpu time : 45785.6 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 2.160E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.603E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 72 total cpu time : 45840.0 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.898E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.079E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 73 total cpu time : 45894.3 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.755E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.382E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 74 total cpu time : 45948.7 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.176E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.449E-11<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 75 total cpu time : 46007.5 secs av.it.: 31.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 9.720E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.962E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 76 total cpu time : 46058.4 secs av.it.: 26.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 4.430E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.470E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 77 total cpu time : 46112.5 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.572E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.331E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 78 total cpu time : 46166.9 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.527E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.177E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 79 total cpu time : 46223.8 secs av.it.: 30.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.475E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.977E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 80 total cpu time : 46280.5 secs av.it.: 29.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 2.231E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.803E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 81 total cpu time : 46333.5 secs av.it.: 27.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 4.247E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.981E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 82 total cpu time : 46389.3 secs av.it.: 29.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.408E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.793E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 83 total cpu time : 46443.8 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 2.965E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.028E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 84 total cpu time : 46498.9 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 3.206E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.611E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 85 total cpu time : 46553.0 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 4.013E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.266E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 86 total cpu time : 46606.7 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 2.875E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.853E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 87 total cpu time : 46666.0 secs av.it.: 31.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.689E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.909E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 88 total cpu time : 46718.3 secs av.it.: 27.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 7.007E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.824E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 89 total cpu time : 46771.9 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 4.271E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 90 total cpu time : 46826.3 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 3.616E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.317E-10<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 91 total cpu time : 46882.0 secs av.it.: 29.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 2.705E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.144E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 92 total cpu time : 46939.1 secs av.it.: 30.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 3.382E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.184E-08<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 93 total cpu time : 46991.4 secs av.it.: 27.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.088E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.215E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 94 total cpu time : 47045.7 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 3.485E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.257E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 95 total cpu time : 47100.0 secs av.it.: 28.5<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 4.751E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.630E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 96 total cpu time : 47155.4 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 5.129E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.892E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 97 total cpu time : 47210.1 secs av.it.: 29.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 8.302E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.651E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 98 total cpu time : 47263.7 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 8.155E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.440E-09<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 99 total cpu time : 47321.2 secs av.it.: 31.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 3.795E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-08<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> iter # 100 total cpu time : 47374.3 secs av.it.: 28.0<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> thresh= 1.110E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.214E-08<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> End of self-consistent calculation<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> No convergence has been achieved
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> <o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> PHONON : 11h28m CPU 28h13m WALL<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 9h<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> INITIALIZATION:
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> phq_setup : 1.16s CPU 1.19s WALL ( 1 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> phq_init : 1332.31s CPU 1369.54s WALL ( 1 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> phq_init : 1332.31s CPU 1369.54s WALL ( 1 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> set_drhoc : 1.36s CPU 1.37s WALL ( 3 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> init_vloc : 0.26s CPU 0.27s WALL ( 1 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> init_us_1 : 0.44s CPU 0.47s WALL ( 1 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> newd : 0.36s CPU 0.41s WALL ( 1 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> dvanqq : 392.84s CPU 392.86s WALL ( 1 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> drho : 855.49s CPU 890.60s WALL ( 1 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> DYNAMICAL MATRIX:<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> dynmat0 : 82.22s CPU 84.30s WALL ( 1 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> phqscf : 39975.42s CPU 45521.38s WALL ( 1 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> phqscf : 39975.42s CPU 45521.38s WALL ( 2 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> solve_linter : 38588.05s CPU 43874.79s WALL ( 95 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> drhodv : 122.96s CPU 135.91s WALL ( 94 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> add_zstar_ue : 383.02s CPU 441.34s WALL ( 94 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> add_zstar_us : 873.77s CPU 922.42s WALL ( 94 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> dynmat0 : 82.22s CPU 84.30s WALL ( 1 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> dynmat_us : 19.20s CPU 19.31s WALL ( 1 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> d2ionq : 28.19s CPU 28.18s WALL ( 1 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> dynmatcc : 17.76s CPU 17.78s WALL ( 1 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> dynmat_us : 19.20s CPU 19.31s WALL ( 1 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> addusdynmat : 0.04s CPU 0.05s WALL ( 1 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> phqscf : 39975.42s CPU 45521.38s WALL ( 3 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> solve_linter : 38588.05s CPU 43874.79s WALL ( 95 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> solve_linter : 38588.05s CPU 43874.79s WALL ( 95 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> dvqpsi_us : 1689.39s CPU 1705.79s WALL ( 190 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ortho : 462.35s CPU 470.32s WALL ( 1674 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> cgsolve : 32892.09s CPU 36462.68s WALL ( 1674 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> incdrhoscf : 622.71s CPU 747.80s WALL ( 1668 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> addusddens : 1248.21s CPU 1274.30s WALL ( 1110 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> vpsifft : 474.28s CPU 598.47s WALL ( 1478 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> dv_of_drho : 119.55s CPU 140.11s WALL ( 834 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> mix_pot : 73.30s CPU 137.81s WALL ( 834 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> newdq : 863.11s CPU 868.56s WALL ( 834 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> adddvscf : 357.15s CPU 359.95s WALL ( 1478 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> drhodvus : 15.40s CPU 346.69s WALL ( 94 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> dvqpsi_us : 1689.39s CPU 1705.79s WALL ( 190 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> dvqpsi_us_on : 1630.26s CPU 1630.98s WALL ( 190 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> cgsolve : 32892.09s CPU 36462.68s WALL ( 1674 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ch_psi : 31788.25s CPU 35341.53s WALL ( 138407 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ch_psi : 31788.25s CPU 35341.53s WALL ( 138407 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> h_psi : 19434.97s CPU 22598.27s WALL ( 138407 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> last : 9569.44s CPU 9750.41s WALL ( 138407 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> h_psi : 19434.97s CPU 22598.27s WALL ( 138407 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> add_vuspsi : 2674.50s CPU 2755.29s WALL ( 138407 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> incdrhoscf : 622.71s CPU 747.80s WALL ( 1668 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> addusdbec : 160.76s CPU 165.07s WALL ( 2220 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> drhodvus : 15.40s CPU 346.69s WALL ( 94 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> General routines<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> calbec : 7922.44s CPU 7934.83s WALL ( 286004 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> fft : 278.84s CPU 322.33s WALL ( 53715 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> ffts : 53.42s CPU 60.43s WALL ( 30300 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> fftw : 13492.39s CPU 16844.63s WALL (26545274 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> davcio : 2.01s CPU 466.62s WALL ( 43348 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> write_rec : 10.95s CPU 1009.65s WALL ( 928 calls)<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> <o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> PHONON : 11h28m CPU 28h13m WALL<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> 9h<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"> This run was terminated on: 7:12:33 15Jan2020<o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt">祝<span lang="EN-US"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt">好运！<span lang="EN-US"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt">王少锋，<span lang="EN-US">Shaofeng Wang, Ph.D<o:p></o:p></span></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt">中国科学院沈阳应用生态研究所，<span lang="EN-US">Institute of Applied Ecology, CAS<o:p></o:p></span></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt">Email: <a href="mailto:wangshaofeng@iae.ac.cn">
wangshaofeng@iae.ac.cn</a>; <a href="mailto:sf.wang@hotmail.com">sf.wang@hotmail.com</a><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt">Address: Wenhua Road 72, Shenyang</span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span lang="EN-US" style="font-size:12.0pt"><o:p> </o:p></span></span></p>
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