[QE-users] Magnetization Keeps Converging to Zero in vcrelax

[Stephen Zhang]

Hi everyone,

Recently for many of my vc-relaxation calculations, the total magnetization
of the crystal keeps falling to zero. I know this is not correct since the
non-zero magnetization has been verified by others and this fall off to
zero has been happening for several compounds I've tried. Could someone
possibly enlighten me on what might be going on? I've attached my input
file below.
#######################################################
&control
  calculation = 'vc-relax'
  prefix = 'CeAlCu'
  outdir = './outdir'
  pseudo_dir = '/global/scratch/lolzen/qe-6.5/SSSP_precision_pseudos'
  etot_conv_thr = 1e-6
  forc_conv_thr = 1e-5
/
&system
    ibrav=4, celldm(1)=10.04189124, celldm(3)=0.7585576804,
    nat=6, ntyp=6,
    ecutwfc=60,
    ecutrho=600,
    occupations='smearing', smearing='gaussian', degauss=0.001,
    nspin=2,
    starting_magnetization(1)=0.1,
    starting_magnetization(2)=0.11,
    starting_magnetization(3)=0.12,
    starting_magnetization(4)=0.099,
    starting_magnetization(5)=0.098,
    starting_magnetization(6)=0.097,
/
&electrons
  conv_thr=1e-7,
/
&ions
/
&cell
  cell_dofree='all'
/
ATOMIC_SPECIES
 Ce1  140.116 Ce.pbe-spdn-kjpaw_psl.1.0.0.UPF
 Al2  26.981539 Al.pbe-n-kjpaw_psl.1.0.0.UPF
 Al3  26.981539 Al.pbe-n-kjpaw_psl.1.0.0.UPF
 Cu4  63.546 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF
 Cu5  63.546 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF
 Cu6  63.546 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS crystal
 Ce1 0 0 0
 Al2 0.333333 0.666667 0
 Al3 0.666667 0.333333 0
 Cu4 0.5 0 0.5
 Cu5 0 0.5 0.5
 Cu6 0.5 0.5 0.5

K_POINTS (automatic)
 4 4 3 0 0 0
#########################################################

Thanks,
Stephen


-- 
*University of California, Berkeley*
*Department of Letter and Sciences*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200806/7a6a20c8/attachment.html>