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<p><span>> I am calculating Hubbard U parameters for some uranium related systems using the hp.x code in QE6.4.1</span><br>
</p>
<p><br>
</p>
<p>You are using 6.4, not 6.4.1 :</p>
<p><span style="color: rgb(255, 0, 0);">"Program PWSCF v.6.4 starts on 25Nov2019 at 15:50:53"</span><br>
</p>
<p><br>
</p>
<p>In QE 6.4 there is a bug when there are fractional translations, as documented in /Doc/release-notes. And your system does have fractional translations. Try QE 6.4.1.</p>
<p><br>
</p>
<p>HTH,</p>
<p>Iurii</p>
<p><br>
</p>
<p>P.S.: Do not forget to add your affiliation, as indicated in the posting guidelines.<br>
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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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<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
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<a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP">http://people.epfl.ch/265334</a><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 Gaoxue Wang <gaoxuew@mtu.edu><br>
<b>Sent:</b> Tuesday, November 26, 2019 7:05:25 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] convergence of hp.x</font>
<div> </div>
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<div dir="ltr">Here is the link to the output files:
<div>SCF:</div>
<div><a href="https://drive.google.com/file/d/13Ji9VrNtyseKC5UEFWbObahkWuN8440O/view?usp=sharing">https://drive.google.com/file/d/13Ji9VrNtyseKC5UEFWbObahkWuN8440O/view?usp=sharing</a><br>
</div>
<div><br>
</div>
<div>HP:</div>
<div><a href="https://drive.google.com/file/d/1RB_lzqfDewCit3OdOxLqyqLVdpjuqlh3/view?usp=sharing">https://drive.google.com/file/d/1RB_lzqfDewCit3OdOxLqyqLVdpjuqlh3/view?usp=sharing</a><br>
</div>
<div><br>
</div>
<div>Best,</div>
<div>Gaoxue</div>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Nov 26, 2019 at 10:41 AM Gaoxue Wang <<a href="mailto:gaoxuew@mtu.edu">gaoxuew@mtu.edu</a>> wrote:<br>
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<div>Dear Dr. Timrov,</div>
<div>Thanks for your reply. Here are the input and output files.</div>
<div><br>
</div>
<div><i><b>SCF input:</b></i></div>
<div>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">&control</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> calculation = 'scf',</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> restart_mode='from_scratch',</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> verbosity = 'high'</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> prefix = 'ceo2'</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> outdir = './tmp/'</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> pseudo_dir = './'</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">/</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">&system</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> ibrav = 0,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> celldm(1)=13.63377863,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> nat = 10,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> nspin=2,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> ntyp = 3,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> ecutwfc = 100.0,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> ecutrho = 800.0,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> occupations = 'smearing',</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> smearing = 'mv',</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> degauss = 0.01,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> lda_plus_u = .TRUE.,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> lda_plus_u_kind = 0,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> U_projection_type = 'ortho-atomic',</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> starting_magnetization(1)= 4.0,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> starting_magnetization(2)= 4.0,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> starting_magnetization(3)= 0.2,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> report = 1,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Hubbard_U(1)= 1.0d-20,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Hubbard_U(2)= 1.0d-20</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">/</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">&electrons</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> electron_maxstep = 2000,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> mixing_fixed_ns = 4,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> mixing_mode = 'local-TF',</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> mixing_beta = 0.7,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> conv_thr = 1.0d-15</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">/</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">ATOMIC_SPECIES</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">U1 238.029 U.pbe-spfn-kjpaw_psl.1.0.0.UPF</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">U2 238.029 U.pbe-spfn-kjpaw_psl.1.0.0.UPF</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">Si 28.0855 Si.pbe-n-kjpaw_psl.1.0.0.UPF</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">CELL_PARAMETERS (alat= 13.63377863)</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> 0.989515575 0.000000000 0.000000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> -0.000000000 0.989515575 0.000000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> 0.000000000 0.000000000 0.538520938</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">ATOMIC_POSITIONS (crystal)</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">U1 0.000000000 0.000000000 0.000000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">U1 0.500000000 0.500000000 0.000000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">U2 0.314841703 0.185158297 0.500000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">U2 0.185158297 0.685158297 0.500000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">U2 0.814841703 0.314841703 0.500000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">U2 0.685158297 0.814841703 0.500000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">Si 0.384073786 0.884073816 0.000000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">Si 0.615926244 0.115926184 -0.000000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">Si 0.115926184 0.384073786 0.000000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">Si 0.884073816 0.615926244 0.000000000</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">K_POINTS (automatic)</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> 3 3 3 0 0 0</span></p>
</div>
<div><br>
</div>
<div><span style="color:rgb(0,0,0);font-family:-webkit-standard;font-size:medium"><b><i>HP input:</i></b></span><br>
</div>
<div>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> &inputhp</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> prefix = 'ceo2',</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> outdir = './tmp',</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> nq1 = 3, nq2 = 3, nq3 = 3,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> conv_thr_chi = 1.0d-2,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> ethr_nscf = 1.0d-10,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> iverbosity = 2</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> perturb_only_atom(1) = .true.</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> niter_max = 100</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> start_q = 5,</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> last_q = 5</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> /</span></p>
</div>
<div><br>
</div>
<div>See the attachment for the output files.</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Best regards,</div>
<div>Gaoxue Wang<br>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Nov 26, 2019 at 10:21 AM Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">
<div>
<div id="gmail-m_4455304079507580691gmail-m_-1878422887203900453gmail-m_7285140215051593937divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Dear <span>Gaoxue</span>,</p>
<p><br>
</p>
<p>First of all, please read carefully the posting guidelines:</p>
<p><a href="https://www.quantum-espresso.org/forum" id="gmail-m_4455304079507580691gmail-m_-1878422887203900453gmail-m_7285140215051593937LPlnk334216" target="_blank">https://www.quantum-espresso.org/forum</a></p>
<p><br>
</p>
<p>It is not possible to solve your problem using <span>the information which you provid
</span>. Input and output files for PWscf and HP are needed.</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
<div id="gmail-m_4455304079507580691gmail-m_-1878422887203900453gmail-m_7285140215051593937Signature">
<div id="gmail-m_4455304079507580691gmail-m_-1878422887203900453gmail-m_7285140215051593937divtagdefaultwrapper" dir="ltr" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols">
<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX
<font color="808080"><font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper"><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>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
<div name="divtagdefaultwrapper"><a href="http://people.epfl.ch/265334" id="gmail-m_4455304079507580691gmail-m_-1878422887203900453gmail-m_7285140215051593937LPNoLP" target="_blank">http://people.epfl.ch/265334</a><br>
</div>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_4455304079507580691gmail-m_-1878422887203900453gmail-m_7285140215051593937divRplyFwdMsg" dir="ltr">
<font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Gaoxue Wang <<a href="mailto:gaoxuew@mtu.edu" target="_blank">gaoxuew@mtu.edu</a>><br>
<b>Sent:</b> Tuesday, November 26, 2019 6:08:31 PM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> [QE-users] convergence of hp.x</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">Hi all,
<div><br>
</div>
<div>I am calculating Hubbard U parameters for some uranium related systems using the hp.x code in QE6.4.1. But I have convergence issues. Could someone give me suggestions on this? The following is part of the output I got:</div>
<div><br>
</div>
<div>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Atomic wfc used for the DFT+U projector are orthogonalized</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total time spent up to now is:</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> HP : 6m34.13s CPU 6m46.76s WALL</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> =--------------------------------------------=</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> START SOLVING THE LINEAR SYSTEM</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> =--------------------------------------------=</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 -0.0132845130</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 -3.2759361747</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 -0.0063056858</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 -0.0366102486</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 -0.0366102100</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 -0.0063046461</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 100.9</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 720.0 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 2</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 12.4805418499 residue: 12.4938263630</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 64.4606696543 residue: 67.7366058289</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 30.1508132373 residue: 30.1571189231</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 36.2050107018 residue: 36.2416209504</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 36.2049949808 residue: 36.2416051908</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 30.1509003832 residue: 30.1572050293</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 34.7</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 834.0 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 3</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 -3.9587686396 residue: 16.4393104895</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 23.4007297721 residue: 41.0599398821</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 -2.3168759904 residue: 32.4676892277</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 -2.0257550839 residue: 38.2307657857</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 -2.0257490471 residue: 38.2307440279</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 -2.3169258882 residue: 32.4678262715</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 24.2</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 923.1 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 4</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 6.8070027240 residue: 10.7657713636</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 -14.2177941226 residue: 37.6185238947</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 -2.9319793417 residue: 0.6151033513</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 -6.5640479916 residue: 4.5382929077</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 -6.5640705154 residue: 4.5383214683</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 -2.9319116047 residue: 0.6149857165</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 27.8</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 1026.5 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 5</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 -0.5130063058 residue: 7.3200090299</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 -54.8957053969 residue: 40.6779112743</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 14.6934346545 residue: 17.6254139963</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 28.3799767691 residue: 34.9440247607</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 28.3800414922 residue: 34.9441120076</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 14.6935044828 residue: 17.6254160875</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 27.6</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 1136.0 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 6</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 -2.5771210950 residue: 2.0641147891</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 -2.6149402320 residue: 52.2807651649</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 5.0956812213 residue: 9.5977534333</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 -2.4209661408 residue: 30.8009429099</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 -2.4211677733 residue: 30.8012092655</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 5.0958695222 residue: 9.5976349606</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 28.2</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 1237.5 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 7</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 0.2267793164 residue: 2.8039004114</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 -0.1251050333 residue: 2.4898351987</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 -2.0519777538 residue: 7.1476589751</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 -2.0519777538 residue: 7.1476589751</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 0.4551697467 residue: 2.8761358875</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 0.4565446285 residue: 2.8777124017</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 -2.0541166727 residue: 7.1499861949</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 28.1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 1338.8 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 8</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 0.5200010253 residue: 0.2932217089</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 0.2741744003 residue: 0.3992794336</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 0.7540451138 residue: 2.8060228676</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 -0.0674640075 residue: 0.5226337541</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 -0.0850781986 residue: 0.5416228271</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 0.7815781506 residue: 2.8356948233</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 25.8</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 1437.5 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 9</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 1.0327088852 residue: 0.5127078599</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 0.1136033038 residue: 0.1605710966</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 0.8135409799 residue: 0.0594958661</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 -0.4507399831 residue: 0.3832759756</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 0.0577111571 residue: 0.1427893557</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 0.0203085921 residue: 0.7612695585</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 19.9</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 1514.0 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 10</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 -0.2189786578 residue: 1.2516875430</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 2.4809111823 residue: 2.3673078785</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 0.2882630195 residue: 0.5252779604</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 0.0198086963 residue: 0.4705486794</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 -0.0434940556 residue: 0.1012052128</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 0.3868829125 residue: 0.3665743203</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 21.9</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 1592.9 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 11</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 0.2671610645 residue: 0.4861397223</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 -2.0281508330 residue: 4.5090620153</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 0.7680852559 residue: 0.4798222364</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 0.9206524503 residue: 0.9008437539</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 0.8994288874 residue: 0.9429229430</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 0.8012491305 residue: 0.4143662180</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 25.9</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 1703.9 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 12</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 -3.1413301838 residue: 3.4084912483</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 -0.1489232280 residue: 1.8792276050</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 7.0993743215 residue: 6.3312890656</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 -6.6432882167 residue: 7.5639406669</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 -6.7755139358 residue: 7.6749428231</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 7.3054082525 residue: 6.5041591220</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 33.5</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 1815.8 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 13</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 0.6163600002 residue: 3.7576901839</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 10.6634891031 residue: 10.8124123311</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 -16.7823450023 residue: 23.8817193238</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 -1.3292294100 residue: 5.3140588067</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 -1.6621817259 residue: 5.1133322099</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 -16.2632747602 residue: 23.5686830127</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 29.8</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 1921.9 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 14</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 -0.6969675625 residue: 1.3133275627</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 1.8034852755 residue: 8.8600038276</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 -0.3971224859 residue: 16.3852225164</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 -0.1476562455 residue: 1.1815731645</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 -0.2365324640 residue: 1.4256492619</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"></span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 -0.2582603854 residue: 16.0050143748</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures">...</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"><br>
</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 28</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 -20.1360479071 residue: 42.5686516747</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 33.4102781796 residue: 4.8257917843</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 9.4085578693 residue: 1.5457935367</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 11.0003861633 residue: 31.3564757677</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 9.5656055017 residue: 7.6837271351</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 11.6503417282 residue: 62.4409241435</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 27.1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 3438.1 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 29</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 100.7219766692 residue: 120.8580245762</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 ************** residue: 379.3786501912</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 ************** residue: 113.9212494273</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 129.5827977999 residue: 118.5824116367</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 127.5641808668 residue: 117.9985753651</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 ************** residue: 112.9889969688</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 32.9</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 3550.2 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 30</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 -77.4403217120 residue: 178.1622983812</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 69.9749188557 residue: 415.9432908673</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 171.0734932189 residue: 275.5861847769</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 ************** residue: 522.3450791584</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 ************** residue: 528.6296307514</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 184.0194706451 residue: 285.3581258857</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 35.9</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 3668.0 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 31</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 -32.0184629810 residue: 45.4218587311</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 145.6859772880 residue: 75.7110584322</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 ************** residue: 415.4692518312</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 62.3943755813 residue: 455.1566569399</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 58.0784805081 residue: 459.1439303927</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 ************** residue: 421.7043959629</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 34.5</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 3787.7 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 32</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 369.6664124893 residue: 401.6848754702</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 ************** residue: 752.4750001001</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 632.6706090345 residue: 877.0663676468</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 -38.6928822865 residue: 101.0872578678</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 -47.9331827803 residue: 106.0116632884</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 647.0422092306 residue: 884.7271345484</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 37.6</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 3910.4 s</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:16px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> atom # 2 q point # 3 iter # 33</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 1 200.6205119128 residue: 169.0459005765</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 2 43.5027181638 residue: 650.2917409760</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 3 122.8653575279 residue: 509.8052515066</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 4 ************** residue: 138.9555691898</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 5 26.5798134559 residue: 74.5129962362</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> chi: 6 ************** residue: 842.7271905201</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Average number of iter. to solve lin. system: 37.5</span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"></span></p>
<p style="margin:0px;font-stretch:normal;font-size:14px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"> Total CPU time : 4041.1 s</span></p>
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<div><span style="font-variant-ligatures:no-common-ligatures"><br>
</span></div>
<div><span style="font-variant-ligatures:no-common-ligatures"><br>
</span></div>
<div><span style="font-variant-ligatures:no-common-ligatures">Thanks in advance!</span></div>
<div><span style="font-variant-ligatures:no-common-ligatures"><br>
</span></div>
<div><span style="font-variant-ligatures:no-common-ligatures">Best regards,</span></div>
<div><span style="font-variant-ligatures:no-common-ligatures">Gaoxue</span></div>
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