<div dir="ltr"><div>Hi everyone,</div><div><br></div><div>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.</div><div>#######################################################<br></div><div>&control<br> calculation = 'vc-relax'<br> prefix = 'CeAlCu'<br> outdir = './outdir'<br> pseudo_dir = '/global/scratch/lolzen/qe-6.5/SSSP_precision_pseudos'<br> etot_conv_thr = 1e-6<br> forc_conv_thr = 1e-5<br>/<br>&system<br> ibrav=4, celldm(1)=10.04189124, celldm(3)=0.7585576804,<br> nat=6, ntyp=6,<br> ecutwfc=60,<br> ecutrho=600, <br> occupations='smearing', smearing='gaussian', degauss=0.001,<br> nspin=2,<br> starting_magnetization(1)=0.1,<br> starting_magnetization(2)=0.11,<br> starting_magnetization(3)=0.12,<br> starting_magnetization(4)=0.099,<br> starting_magnetization(5)=0.098,<br> starting_magnetization(6)=0.097,<br>/<br>&electrons<br> conv_thr=1e-7,<br>/<br>&ions<br>/<br>&cell<br> cell_dofree='all'<br>/<br>ATOMIC_SPECIES<br> Ce1 140.116 Ce.pbe-spdn-kjpaw_psl.1.0.0.UPF<br> Al2 26.981539 Al.pbe-n-kjpaw_psl.1.0.0.UPF<br> Al3 26.981539 Al.pbe-n-kjpaw_psl.1.0.0.UPF<br> Cu4 63.546 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF<br> Cu5 63.546 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF<br> Cu6 63.546 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF<br> <br>ATOMIC_POSITIONS crystal<br> Ce1 0 0 0<br> Al2 0.333333 0.666667 0<br> Al3 0.666667 0.333333 0<br> Cu4 0.5 0 0.5<br> Cu5 0 0.5 0.5<br> Cu6 0.5 0.5 0.5<br><br>K_POINTS (automatic)<br> 4 4 3 0 0 0</div><div>#########################################################</div><div><br></div><div>Thanks,</div><div>Stephen<br></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><i>University of California, Berkeley</i><div><i>Department of Letter and Sciences</i></div></div></div></div>