[QE-users] starting magnetizaton & lspinorb

[Sahar Izadi]

Dear all,
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?
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.

Best regards,
Sahar
Postdoc
IPM

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
*My input:*
*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*
&CONTROL
  calculation='scf',
  outdir='./',
  prefix='CrI3SOC',
  pseudo_dir='../',
/
&SYSTEM
  ibrav=4,
  celldm(1)=13.2422747152d0, celldm(3)=3.5676010452d0,
  nat=8,
  ntyp=3,
  ecutwfc=50,
  ecutrho=500,
  occupations='smearing',
  smearing='mv',
  degauss=0.01d0,
  lspinorb=.true.
  noncolin=.true.
  starting_magnetization(1)=0.3,
  starting_magnetization(2)=0.3,
  angle1(1)=0,
  angle1(2)=0,
 /

&ELECTRONS
  conv_thr=1d-06,
  electron_maxstep=400,
  mixing_beta=0.3d0,
 /

ATOMIC_SPECIES
  Cr1 51.996100d0 Cr.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
  Cr2 51.996100d0 Cr.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
  I 126.904000d0 I.rel-pbe-n-kjpaw_psl.0.2.2.UPF

ATOMIC_POSITIONS {crystal}
  Cr1   0.7443381782d0   0.2568556861d0   0.5000002867d0
  Cr2   0.4101686019d0   0.5897708980d0   0.5000002867d0
   I   0.0769393899d0   0.5644218819d0   0.4372216127d0
   I   0.0769393899d0   0.2818907021d0   0.5627783787d0
   I   0.4358136183d0   0.2821277022d0   0.4370458976d0
   I   0.4358136183d0   0.9230591101d0   0.5629541024d0
   I   0.7179617978d0   0.5641268817d0   0.5627224713d0
   I   0.7179617978d0   0.9232081102d0   0.4372775287d0

K_POINTS {automatic}
  4 4 1 0 0 0

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
*the last lines of my output*
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
total cpu time spent up to now is    43505.0 secs

     total energy              =   -2784.23985010 Ry
     Harris-Foulkes estimate   =   -2784.14428568 Ry
     estimated scf accuracy    <      45.17285183 Ry

     total magnetization       =    -0.44     0.19    -1.95 Bohr mag/cell
     absolute magnetization    =    56.91 Bohr mag/cell

     End of self-consistent calculation

     convergence NOT achieved after 400 iterations: stopping

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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