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

[Le Nhan Pham]

Hi,

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.

Regards,

Nhan

On Sat., 8 Aug. 2020, 10:01 am Stephen Zhang, <lolzen at berkeley.edu> wrote:

> 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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