Dear QE Users, I am running a AFM case, QE.in is undermentioned, aiming to get the atomic magnetic moment for Cr. In literature, it is reported ~1.5 mue_b for each Cr.
I tried with many configurations for starting magnetization and for each configuration I am getting total (MMT) and well atomic magnetic (MMI) moment zero. I am only getting the magnetic moment in the vicinity of reported value if I take ecutwfc 20 and ecutrho 200 which is below and in tune with literature. I took nspin=2, starting_magnetization(3)=1, starting_magnetization(4)=-1, Magnetic moment per site: atom: 1 charge: 2.1886 magn: -0.0429 constr: 0.0000 atom: 2 charge: 10.6671 magn: 0.0204 constr: 0.0000 atom: 3 charge: 12.3448 magn: -1.7550 constr: 0.0000 atom: 4 charge: 12.3094 magn: 1.8137 constr: 0.0000 for rest, all configurations, the MMT (total) or MMI (atom dependent) is always zero. other configurations, that I used. nspin=2, starting_magnetization(3)=2, starting_magnetization(4)=-2, or nspin=2, starting_magnetization(3)=1, or nspin=2, starting_magnetization=05d, *for a range of ecutwfc and ecutrho* Could you please correct me if I am doing any mistake somewhere? I am using rrkjus PPs. #================ QE.in ================== &CONTROL calculation='scf', outdir='.', prefix='pwscf', pseudo_dir='.', verbosity='low', / &SYSTEM ibrav=2, celldm(1)=11.0560959151d0, nat=4, ntyp=3, ecutwfc=$k, ecutrho=$p, input_dft='pbe', occupations='smearing', smearing='mv', degauss=0.005d0, / &ELECTRONS conv_thr=1d-08, mixing_beta=0.7d0, / ATOMIC_SPECIES Cr 51.996100d0 Cr.UPF Si 28.085500d0 Si.UPF Zn 65.409000d0 Zn.UPF ATOMIC_POSITIONS {crystal} Si 0.0000000000d0 0.0000000000d0 0.0000000000d0 Zn 0.7500000000d0 0.7500000000d0 0.7500000000d0 Cr 0.2500000000d0 0.2500000000d0 0.2500000000d0 Cr 0.5000000000d0 0.5000000000d0 0.5000000000d0 K_POINTS {automatic} 12 12 12 0 0 0
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