[Pw_forum] SrRuO3 magnetization goes to zero!
Jaret Qi
jaretqi at yahoo.com
Fri Aug 18 01:42:57 CEST 2017
Dear QE users,I'm wonder why the magnetization of SrRuO3 drops and reaches zero when relaxation is done. I provided the input and output.
Any advice?
-----Jaret Qi.,Postdoc at CSU
&control calculation = 'vc-relax' restart_mode = 'from_scratch' pseudo_dir = './' outdir = './' forc_conv_thr = 1.0d-4 , nstep = 100 , etot_conv_thr = 1.0d-5, / &system ibrav=8 celldm(1)=5.63110413 celldm(2)=1.004 celldm(3)=1.41 nat=5 ntyp=3 ecutwfc =50, ecutrho=200 occupations='smearing' degauss=0.02 nspin=2 !noncolin=.true. !lspinorb=.true. starting_magnetization(1) = 1
/ &electrons conv_thr = 1e-7, mixing_beta=0.3, electron_maxstep=500
/&IONS/&CELL/
ATOMIC_SPECIES Ru 101.07 Ru.pz-hgh.UPF Sr 87.62 Sr.pz-hgh.UPF O 15.999 O.pz-mt.UPF
ATOMIC_POSITIONS alatSr 0.0 0.0 0.0Ru 0.5 0.5 0.5O 0.5 0.0 0.5 O 0.0 0.5 0.5O 0.5 0.5 0.0
K_POINTS {automatic} 8 8 8 0 0 0
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