<div dir="ltr"><br><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">Debdipto Acharya</b> <span dir="ltr"><<a href="mailto:debdipto.acharya@gmail.com">debdipto.acharya@gmail.com</a>></span><br>Date: Fri, May 4, 2018 at 4:10 PM<br>Subject: Unable to converge scf calculation of Mn doped CsPbBr3 with spin orbit coupling included<br>To: <a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a><br><br><br><div dir="ltr"><div id="m_641091443731513725gmail-:1zk" class="m_641091443731513725gmail-ii m_641091443731513725gmail-gt" style="font-size:12.8px;margin-bottom:0px;margin-left:0px;padding-bottom:5px"><div id="m_641091443731513725gmail-:1zj" class="m_641091443731513725gmail-a3s m_641091443731513725gmail-aXjCH m_641091443731513725gmail-m163179c51a5f0a87"><div dir="ltr">Dear QE users and developers,<div><br></div><div>I am currently doing a scf of Mn doped CsPbBr3 cubic perovskite with spin orbit couping included. First, I have done the calculation of Mn doped CsPbBr3 without spin orbit interaction (system is spin polarized). The calculation converged without any problem. Next, I want to see the spin-orbit effect on the system. Only Pb have significant spin-orbit contribution. So, I have used relativistic pseudopotential for Pb atoms only. But the calculation was not converged. The difference in energy between two successive iteration keeps oscillating in third decimal place. First I have tried to reduce mixing beta upto 0.1. Then I have increased the value of degauss. Increasing the degauss value beyond 0.02 Ry gives problems in computing cholesky. Keeping the value of degauss at 0.02 Ry, I have tried to increase no of bands. I have also tried to increase the kinetic energy cutoff and do a contrained magnetization with changing the value of lambda. I have also tried with davidson and conjugate-gradient diagonalization technique. But none of this helps to converge the scf calculation. I am attaching the input file and output file</div><div><br></div><div>******************************<wbr>******************************<wbr>******************************<wbr>*</div><div><div> <span style="font-size:12.8px"> </span><span style="font-size:12.8px">&control</span></div><div style="font-size:12.8px"> calculation = 'scf'</div><div style="font-size:12.8px"> <span style="font-size:12.8px">restart_mode='from_scratch',</span></div><span class="m_641091443731513725gmail-im" style="font-size:12.8px"><div> prefix='Mn-CsPbBr3-cubic',</div><div> tstress = .true.</div><div> tprnfor = .true.</div><div> <span style="font-size:12.8px">verbosity = 'high'</span></div><div> pseudo_dir = './pseudo/',</div></span><div style="font-size:12.8px"> outdir='./tmp'</div><span class="m_641091443731513725gmail-im" style="font-size:12.8px"><div> max_seconds = 82800</div><div> /</div><div> &system</div><div> ibrav= 1,</div><div> celldm(1) = 22.6992,</div><div> nat= 40, ntyp= 4,</div><div> ecutwfc = 40,</div><div> ecutrho = 400,</div><div> occupations = 'smearing' ,</div><div> nbnd = 1200</div></span><div style="font-size:12.8px"> starting_magnetization(1)=1</div><div style="font-size:12.8px"> degauss = 0.02 ,</div><span class="m_641091443731513725gmail-im" style="font-size:12.8px"><div> smearing = 'm-v'</div><div> noncolin = .true.,</div><div> lspinorb = .true.</div></span><span class="m_641091443731513725gmail-im" style="font-size:12.8px"><div> /</div><div> &electrons</div><div> electron_maxstep = 400</div><div> diagonalization='david'</div><div> mixing_mode = 'local-TF'</div></span><div style="font-size:12.8px"> mixing_beta = 0.1</div><div class="m_641091443731513725gmail-yj6qo m_641091443731513725gmail-ajU" style="margin:2px 0px 0px;font-size:12.8px"><div id="m_641091443731513725gmail-:25b" class="m_641091443731513725gmail-ajR"><img class="m_641091443731513725gmail-ajT" src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif"></div></div><div class="m_641091443731513725gmail-adL" style="font-size:12.8px"><div class="m_641091443731513725gmail-adm"></div><div class="m_641091443731513725gmail-im"><div> conv_thr = 1.0d-6</div><div> /</div><div>ATOMIC_SPECIES</div><div>Mn 54.938 Mn.pbe-spn-rrkjus_psl.0.3.1.UP<wbr>F</div><div>Cs 132.91 Cs.pbe-spn-rrkjus_psl.0.2.3.U<wbr>PF</div><div>Pb 207.20 Pb.rel-pbe-dn-rrkjus_psl.0.2.<wbr>2.UPF</div><div>Br 79.904 Br.pbe-n-rrkjus_psl.0.2.UPF</div><div>ATOMIC_POSITIONS {alat}</div><div>Cs 0.007178446 0.007178446 0.007178446</div><div>Cs 0.007178446 0.007178446 0.492821554</div><div>Cs 0.007178446 0.492821554 0.007178446</div><div>Cs 0.007178446 0.492821554 0.492821554</div><div>Cs 0.492821554 0.007178446 0.007178446</div><div>Cs 0.492821554 0.007178446 0.492821554</div><div>Cs 0.492821554 0.492821554 0.007178446</div><div>Cs 0.492821554 0.492821554 0.492821554</div><div>Br 0.017759934 0.250000000 0.250000000</div><div>Br 0.250000000 0.017759934 0.250000000</div><div>Br 0.250000000 0.250000000 0.017759934</div><div>Br 0.001381219 0.250000000 0.750000000</div><div>Br 0.250000000 0.001381219 0.750000000</div><div>Br 0.250000000 0.250000000 0.482240066</div><div>Br 0.001381219 0.750000000 0.250000000</div><div>Br 0.250000000 0.482240066 0.250000000</div><div>Br 0.250000000 0.750000000 0.001381219</div><div>Br 0.000903279 0.750000000 0.750000000</div><div>Br 0.250000000 0.498618781 0.750000000</div><div>Br 0.250000000 0.750000000 0.498618781</div><div>Br 0.482240066 0.250000000 0.250000000</div><div>Br 0.750000000 0.001381219 0.250000000</div><div>Br 0.750000000 0.250000000 0.001381219</div><div>Br 0.498618781 0.250000000 0.750000000</div><div>Br 0.750000000 0.000903279 0.750000000</div><div>Br 0.750000000 0.250000000 0.498618781</div><div>Br 0.498618781 0.750000000 0.250000000</div><div>Br 0.750000000 0.498618781 0.250000000</div><div>Br 0.750000000 0.750000000 0.000903279</div><div>Br 0.499096721 0.750000000 0.750000000</div><div>Br 0.750000000 0.499096721 0.750000000</div><div>Br 0.750000000 0.750000000 0.499096721</div><div>Mn 0.250000000 0.250000000 0.250000000</div><div>Pb 0.250000000 0.250000000 0.750000000</div><div>Pb 0.250000000 0.750000000 0.250000000</div><div>Pb 0.250000000 0.750000000 0.750000000</div><div>Pb 0.750000000 0.250000000 0.250000000</div><div>Pb 0.750000000 0.250000000 0.750000000</div><div>Pb 0.750000000 0.750000000 0.250000000</div><div>Pb 0.750000000 0.750000000 0.750000000</div><div>K_POINTS {automatic}</div><div>4 4 4 0 0 0</div></div></div></div><div><br></div><div>******************************<wbr>******************************<wbr>******************</div><div> <span style="font-size:13px;font-family:arial,helvetica,sans-serif;white-space:pre-wrap">I would really appreciate any suggestion. Thanks in advance</span><br></div><div><pre style="white-space:pre-wrap;font-size:13px"><font face="arial, helvetica, sans-serif">Regards</font></pre><pre style="white-space:pre-wrap;font-size:13px"><font face="arial, helvetica, sans-serif"><span class="m_641091443731513725gmail-m_-3089972557470362301gmail-il">Debdipto</span> Acharya</font></pre><pre style="white-space:pre-wrap;font-size:13px"><font face="arial, helvetica, sans-serif">Ph.D student,</font></pre><pre style="white-space:pre-wrap;font-size:13px"><font face="arial, helvetica, sans-serif">Prof. Shobhana Narasimhan's Lab,</font></pre><pre style="white-space:pre-wrap;font-size:13px"><font face="arial, helvetica, sans-serif">JNCASR, Bangalore, India</font></pre></div><div><font face="arial, helvetica, sans-serif"><br></font></div></div><div class="m_641091443731513725gmail-yj6qo"></div><div class="m_641091443731513725gmail-adL"></div></div></div><div class="m_641091443731513725gmail-hq m_641091443731513725gmail-gt m_641091443731513725gmail-a10" id="m_641091443731513725gmail-:267" style="font-size:12.8px"></div><br></div>
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