<div dir="auto">Hi,<div dir="auto"><br></div><div dir="auto">The pseudo potential for Ce you're using doesn't include f electrons. Martin said it clearly. I checked and confirmed it. Try to use the other one and see what happens.</div><div dir="auto"><br></div><div dir="auto">Regards,</div><div dir="auto"><br></div><div dir="auto">Nhan </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat., 8 Aug. 2020, 10:01 am Stephen Zhang, <<a href="mailto:lolzen@berkeley.edu" rel="noreferrer noreferrer" target="_blank">lolzen@berkeley.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto">Hi,<div dir="auto"><br></div><div dir="auto">Thank you for your reply. But the source of the magnetization should be from the copper atoms in this crystal. After checking the pseudopotentials file, it doesn't seem to be missing any valence electrons. For magnetic calculations what sort of pseudopotentials do you typically use?</div><div dir="auto"><br></div><div dir="auto">Thanks</div><div dir="auto">Stephen </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Aug 7, 2020, 1:19 AM Ing. Martin Matas <<a href="mailto:matasma@kfy.zcu.cz" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">matasma@kfy.zcu.cz</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Stephen,<br>
<br>
Make sure that your pseudopotentials contain all the electrons responsible for the magnetization. For example, based on the file name, I guess your cerium PP lacks the f-electrons.<br>
Hope that helps<br>
<br>
Martin Matas<br>
Ph.D. student<br>
University of West Bohemia<br>
<br>
<br>
Pátek, Srpen 07, 2020 07:40 CEST, Stephen Zhang <<a href="mailto:lolzen@berkeley.edu" rel="noreferrer noreferrer noreferrer noreferrer noreferrer" target="_blank">lolzen@berkeley.edu</a>> napsal:<br>
<br>
> Hi everyone,<br>
> <br>
> Recently for many of my vc-relaxation calculations, the total magnetization<br>
> of the crystal keeps falling to zero. I know this is not correct since the<br>
> non-zero magnetization has been verified by others and this fall off to<br>
> zero has been happening for several compounds I've tried. Could someone<br>
> possibly enlighten me on what might be going on? I've attached my input<br>
> file below.<br>
> #######################################################<br>
> &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<br>
> #########################################################<br>
> <br>
> Thanks,<br>
> Stephen<br>
> <br>
> <br>
> -- <br>
> *University of California, Berkeley*<br>
> *Department of Letter and Sciences*<br>
<br>
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