<div dir="ltr"><div class="gmail_default" style="font-size:large;color:#073763">Dear all, </div><div class="gmail_default" style="font-size:large;color:#073763">I am trying to do 'SCF' calculations for CrI3 by PAW-PBE pseudopotentials.  (I used full-relativistic pseudopotential from QE site). I need to consider SOC effect in my calculations. When I use starting_magnetization for Cr atoms, the SCF is not converged after 400 iterations!! I will copy my input file and the last lines of my output at the end. Is there any suggestion to overcome this? </div><div class="gmail_default" style="font-size:large;color:#073763">Please noticed that this calculation was converged after 12 iterations without starting magnetization. However, I know that Cr is a magnetic atom and I should do the calculations with starting magnetization.</div><div class="gmail_default" style="font-size:large;color:#073763"><br></div><div class="gmail_default" style="font-size:large;color:#073763">Best regards, </div><div class="gmail_default" style="font-size:large;color:#073763">Sahar</div><div class="gmail_default" style="font-size:large;color:#073763">Postdoc</div><div class="gmail_default" style="font-size:large;color:#073763">IPM</div><div class="gmail_default" style="font-size:large;color:#073763"><br></div><div class="gmail_default" style="font-size:large;color:#073763">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</div><div class="gmail_default" style="font-size:large;color:#073763"><b>My input:</b></div><div class="gmail_default" style="font-size:large;color:#073763"><b>!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</b></div><div class="gmail_default" style="font-size:large;color:#073763">&CONTROL<br>  calculation='scf',<br>  outdir='./',<br>  prefix='CrI3SOC',<br>  pseudo_dir='../',<br>/<br>&SYSTEM<br>  ibrav=4,<br>  celldm(1)=13.2422747152d0, celldm(3)=3.5676010452d0,<br>  nat=8,<br>  ntyp=3,<br>  ecutwfc=50,<br>  ecutrho=500,<br>  occupations='smearing',<br>  smearing='mv',<br>  degauss=0.01d0,<br>  lspinorb=.true.<br>  noncolin=.true.<br>  starting_magnetization(1)=0.3,<br>  starting_magnetization(2)=0.3,<br>  angle1(1)=0,<br>  angle1(2)=0,<br> /<br><br>&ELECTRONS<br>  conv_thr=1d-06,<br>  electron_maxstep=400,<br>  mixing_beta=0.3d0,<br> /<br><br>ATOMIC_SPECIES<br>  Cr1 51.996100d0 Cr.rel-pbe-spn-kjpaw_psl.1.0.0.UPF<br>  Cr2 51.996100d0 Cr.rel-pbe-spn-kjpaw_psl.1.0.0.UPF<br>  I 126.904000d0 I.rel-pbe-n-kjpaw_psl.0.2.2.UPF<br><br>ATOMIC_POSITIONS {crystal}<br>  Cr1 Â  0.7443381782d0 Â  0.2568556861d0 Â  0.5000002867d0<br>  Cr2 Â  0.4101686019d0 Â  0.5897708980d0 Â  0.5000002867d0<br>  Â I Â  0.0769393899d0 Â  0.5644218819d0 Â  0.4372216127d0<br>  Â I Â  0.0769393899d0 Â  0.2818907021d0 Â  0.5627783787d0<br>  Â I Â  0.4358136183d0 Â  0.2821277022d0 Â  0.4370458976d0<br>  Â I Â  0.4358136183d0 Â  0.9230591101d0 Â  0.5629541024d0<br>  Â I Â  0.7179617978d0 Â  0.5641268817d0 Â  0.5627224713d0<br>  Â I Â  0.7179617978d0 Â  0.9232081102d0 Â  0.4372775287d0<br><br>K_POINTS {automatic}<br>  4 4 1 0 0 0<br></div><div class="gmail_default" style="font-size:large;color:#073763"><br></div><div class="gmail_default" style="font-size:large;color:#073763">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</div><div class="gmail_default" style="font-size:large;color:#073763"><b>the last lines of my output</b> <br></div><div class="gmail_default" style="font-size:large;color:#073763">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</div><div class="gmail_default" style="font-size:large;color:#073763">total cpu time spent up to now is Â  Â 43505.0 secs<br><br>  Â  Â total energy Â  Â  Â  Â  Â  Â  Â = Â  -2784.23985010 Ry<br>  Â  Â Harris-Foulkes estimate Â  = Â  -2784.14428568 Ry<br>  Â  Â estimated scf accuracy Â  Â < Â  Â  Â 45.17285183 Ry<br><br>  Â  Â total magnetization Â  Â  Â  = Â  Â -0.44 Â  Â  0.19 Â  Â -1.95 Bohr mag/cell<br>  Â  Â absolute magnetization Â  Â = Â  Â 56.91 Bohr mag/cell<br><br>  Â  Â End of self-consistent calculation<br><br>  Â  Â convergence NOT achieved after 400 iterations: stopping<br><br></div><div class="gmail_default" style="font-size:large;color:#073763">!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</div></div>