[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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