[QE-users] Magnetization Keeps Converging to Zero in vcrelax

[Stephen Zhang]

Hi,

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?

Thanks
Stephen

On Fri, Aug 7, 2020, 1:19 AM Ing. Martin Matas <matasma at kfy.zcu.cz> wrote:

> Dear Stephen,
>
> 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.
> Hope that helps
>
> Martin Matas
> Ph.D. student
> University of West Bohemia
>
>
>  Pátek, Srpen 07, 2020 07:40 CEST, Stephen Zhang <lolzen at berkeley.edu>
> napsal:
>
> > 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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