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<p>Hello Pascal,</p>
<p><br>
</p>
<p>it seems that you are performing a non-scf calculation (<span>calculation ='nscf'</span>) and you are restarting an other calculation (<span>restart_mode = 'restart'</span>). Is this what you want?</p>
<p><br>
</p>
<p>Best,</p>
<p>Marko<br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of pboulet <pascal.boulet@univ-amu.fr><br>
<b>Sent:</b> Thursday, December 19, 2019 5:03:40 PM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> [QE-users] Problem with SCF including spin-orbit coupling</font>
<div> </div>
</div>
<div>Dear All,
<div class=""><br class="">
</div>
<div class="">I have some troubles with a SCF calculation using SOC (QE 6.1).</div>
<div class="">I have optimised a structure with non-SOC pseudopotentials and now I want to perform a SCF calculation by including SOC to get the electronic band structure. The problem is that the SCF diverges right away as you can see here:</div>
<div class="">>>>></div>
<div class="">
<div class="">Self-consistent Calculation</div>
<div class=""><br class="">
</div>
<div class=""> iteration # 1 ecut= 35.00 Ry beta=0.10</div>
<div class=""> Davidson diagonalization with overlap</div>
<div class=""> ethr = 1.00E-05, avg # of iterations = 14.2</div>
<div class=""><br class="">
</div>
<div class=""> negative rho (up, down): 8.197E+02 0.000E+00</div>
<div class=""><br class="">
</div>
<div class=""> total cpu time spent up to now is 2293.7 secs</div>
<div class=""><br class="">
</div>
<div class=""> total energy = -16093.90449193 Ry</div>
<div class=""> Harris-Foulkes estimate = -18277.15379034 Ry</div>
<div class=""> estimated scf accuracy < 5077678.52441197 Ry</div>
<div class=""><br class="">
</div>
<div class=""> iteration # 2 ecut= 35.00 Ry beta=0.10</div>
<div class=""> Davidson diagonalization with overlap</div>
<div class=""> ethr = 1.00E-02, avg # of iterations = 5.0</div>
<div class=""><br class="">
</div>
<div class=""> negative rho (up, down): 2.677E+03 0.000E+00</div>
<div class=""><br class="">
</div>
<div class=""> total cpu time spent up to now is 3119.6 secs</div>
<div class=""><br class="">
</div>
<div class=""> total energy = 79024.56634461 Ry</div>
<div class=""> Harris-Foulkes estimate = -17101.52000727 Ry</div>
<div class=""> estimated scf accuracy < 4036754.22296032 Ry</div>
<div class=""><br class="">
</div>
<div class=""> iteration # 3 ecut= 35.00 Ry beta=0.10</div>
<div class=""> Davidson diagonalization with overlap</div>
<div class=""> ethr = 1.00E-02, avg # of iterations = 6.0</div>
<div class=""><br class="">
</div>
<div class=""> negative rho (up, down): 2.815E+03 0.000E+00</div>
<div class=""><br class="">
</div>
<div class=""> total cpu time spent up to now is 4658.4 secs</div>
<div class=""><br class="">
</div>
<div class=""> total energy = 132135.46722241 Ry</div>
</div>
<div class="">
<div class=""> Harris-Foulkes estimate = -142275.32127673 Ry</div>
<div class=""> estimated scf accuracy < 6116470.38137350 Ry</div>
</div>
<div class=""><<<<<</div>
<div class=""> </div>
<div class="">I am using PAW pseudopotentials (Ba, Rh, Ge and S) from the PSL library. The cg diagonalisation does not solve the problem. </div>
<div class=""><br class="">
</div>
<div class="">Here is a piece of the input file:</div>
<div class="">
<div class="">&CONTROL</div>
<div class=""> calculation ='nscf',</div>
<div class=""> nstep = 300,</div>
<div class=""> etot_conv_thr = 1.d-7,</div>
<div class=""> forc_conv_thr = 1.d-4,</div>
<div class=""> wfcdir = './WFC' ,</div>
<div class=""> prefix = 'STe_nscf_LS',</div>
<div class=""> pseudo_dir = '/scratch/cnt0022/pmc6881/paboulet/pseudo/',</div>
<div class=""> verbosity = 'high',</div>
<div class=""> restart_mode = 'restart',</div>
<div class=""> wf_collect = .true.,</div>
<div class=""> disk_io = 'high',</div>
<div class="">/</div>
<div class="">&SYSTEM</div>
<div class="">! celldm(1) = 1.0,</div>
<div class=""> nat = 52,</div>
<div class=""> ntyp = 5,</div>
<div class=""> ibrav = 0,</div>
<div class=""> ecutwfc = 35.d0,</div>
<div class=""> ecutrho = 350.d0,</div>
<div class=""> occupations = 'fixed',</div>
<div class=""> nbnd = 630,</div>
<div class=""> lspinorb = .true.,</div>
<div class=""> noncolin = .true.,</div>
<div class=""> nr1 = 72, nr2 = 72, nr3 = 360,</div>
<div class="">/</div>
</div>
<div class="">
<div class="">&ELECTRONS</div>
<div class=""> electron_maxstep = 200,</div>
<div class=""> conv_thr = 1.d-10,</div>
<div class=""> mixing_beta = 0.2d0,</div>
<div class=""> diagonalization = 'david',</div>
<div class="">/</div>
<div class=""><br class="">
</div>
<div class="">
<div class="">K_POINTS automatic</div>
<div class="">16 16 8 0 0 0</div>
<div class=""><br class="">
</div>
<div class="">
<div class="">ATOMIC_SPECIES</div>
<div class="">Ba 137.3270 Ba.rel-pbe-spn-kjpaw_psl.1.0.0.UPF,</div>
<div class="">Rh 102.9055 Rh.rel-pbe-spn-kjpaw_psl.1.0.0.UPF,</div>
<div class="">Ge 72.6400 Ge.rel-pbe-dn-kjpaw_psl.1.0.0.UPF,</div>
<div class="">S 32.0650 S.rel-pbe-nl-kjpaw_psl.1.0.0.UPF,</div>
<div class="">Te 127.6000 Te.rel-pbe-dn-kjpaw_psl.0.2.2.UPF</div>
</div>
<div class=""><br class="">
</div>
<div class="">etc…</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
</div>
</div>
<div class="">Do you have a special recipe for this type of calculation?</div>
<div class=""><br class="">
</div>
<div class="">Thank you,</div>
<div class="">Best regards</div>
<div class=""><br class="">
</div>
<div class="">
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<span class="" style="font-size:16pt; font-family:Mistral">Pascal Boulet</span></div>
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