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*
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