[Wien] AFM calculations
swati chaudhury
swati at rcais.res.in
Mon Feb 23 13:01:46 CET 2009
Hello,
if any problem with USb2.struct_supergroup, you can easily avoid the problem by supplying translational rotational matrix directly in time of init_lapw instead of use of USb2.struct_supergroup.
best of luck.
--- On Sun, 22/2/09, Jian-Xin Zhu <jxzhu at lanl.gov> wrote:
> From: Jian-Xin Zhu <jxzhu at lanl.gov>
> Subject: Re: [Wien] AFM calculations
> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Date: Sunday, 22 February, 2009, 8:50 PM
> Dear Prof. Blaha,
>
> Thanks for the clarification on the occupation.
> Do you have also any advice on my other question?
>
>
>
> >>>> 1. The nonmagnetic USb2 has the tetragonal
> layered
> >>>> structure with P4/nmm
> >>>> symmetry.
> >>>>
> >>>> The cell has 6 atoms with lattice constant
> a, b=a, and c.
> >>>> In the AFM
> >>>> state, the magnetic cell is doubled with
> respect to the
> >>>> chemical cell.
> >>>> Specifically, the lattice constant along
> the c direction is
> >>>> doubled.
> >>>>
> >>>> When I prepare the USb2.struct_supergroup
> file of the
> >>>> nonmagnetic state,
> >>>> should I keep the lattice parameters as
> the original (i.e.,
> >>>> a, b=a, c), or
> >>>> take them to match the magnetic cell
> (i.e., a, b=a, 2c)?
> >>>>
> >>>> If I follow the first way, x afminput does
> not create the
> >>>> input file for
> >>>> the program CLMCOPY. If I follow the
> second way by
> >>>> specifying the symmetry
> >>>> type as P in w2web,
> >>>> after running sgroup, it came with a
> warning of reducing
> >>>> the lattice
> >>>> constant from 2c to c, essentially going
> back to the first
> >>>> way.
> >>>>
> >>>> If I insisted to use the primitive type P
> and specify 12
> >>>> inequivalent atoms in the cell, the
> complaints with
> >>>> "incorrect symmetry"
> >>>> came out.
> >>>>
> >>>> So what's the correct way to construct
> >>>> USb2.struct_supergroup?
>
>
> Regards,
>
> Jian-Xin Zhu
>
>
>
>
>
>
>
> On Sun, February 22, 2009 12:50 am, Peter Blaha wrote:
> > You can put occupations of 0.5 in both, spin-up and
> dn!
> >
> > PS: The new instgen_lapw of WIEN2k09.1 has full
> support for AFM/NM
> > configurations.
> > Try instgen_lapw -h to see all options.
> > You can now specify for each atom "spin-up; dn or
> non-magnetic".
> >
> >
> > Jian-Xin Zhu schrieb:
> >> Hello,
> >>
> >> Maybe I should allow the 5p states on Sb atoms to
> be simply polarized.
> >>
> >> Cheers,
> >>
> >> Jian-Xin Zhu
> >>
> >> On Sat, February 21, 2009 9:48 pm, swati chaudhury
> wrote:
> >>> Hello,
> >>> your Usb2.inst file will be:
> >>>
> >>>> U
> >>>> Rn 3
> >>>> 5, 3,0.0 N <----
> >>>> 5, 3,3.0 N <----
> >>>> 6, 2,1.0 N
> >>>> 6, 2,0.0 N
> >>>> 7,-1,1.0 N
> >>>> 7,-1,1.0 N
> >>>> U
> >>>> Rn 3
> >>>> 5, 3,3.0 N <----
> >>>> 5, 3,0.0 N <----
> >>>> 6, 2,0.0 N
> >>>> 6, 2,1.0 N
> >>>> 7,-1,1.0 N
> >>>> 7,-1,1.0 N
> >>>> U
> >>>> Rn 3
> >>>> 5, 3,0.0 N <----
> >>>> 5, 3,3.0 N <----
> >>>> 6, 2,1.0 N
> >>>> 6, 2,0.0 N
> >>>> 7,-1,1.0 N
> >>>> 7,-1,1.0 N
> >>>> U
> >>>> Rn 3
> >>>> 5, 3,3.0 N <----
> >>>> 5, 3,0.0 N <----
> >>>> 6, 2,0.0 N
> >>>> 6, 2,1.0 N
> >>>> 7,-1,1.0 N
> >>>> 7,-1,1.0 N
> >>> total spin-up and spin down moment will be
> same.
> >>> best of luck.
> >>> swati
> >>> --- On Sun, 22/2/09, Jian-Xin Zhu
> <jxzhu at lanl.gov> wrote:
> >>>
> >>>> From: Jian-Xin Zhu <jxzhu at lanl.gov>
> >>>> Subject: [Wien] AFM calculations
> >>>> To: "A Mailing list for WIEN2k
> users"
> >>>> <wien at zeus.theochem.tuwien.ac.at>
> >>>> Date: Sunday, 22 February, 2009, 3:03 AM
> >>>> Dear Wien2k users and Prof. Blaha,
> >>>>
> >>>> I am doing a AFM calculation with s.o. in
> USb2.
> >>>> Several questions for your help:
> >>>>
> >>>> 1. The nonmagnetic USb2 has the tetragonal
> layered
> >>>> structure with P4/nmm
> >>>> symmetry.
> >>>>
> >>>> The cell has 6 atoms with lattice constant
> a, b=a, and c.
> >>>> In the AFM
> >>>> state, the magnetic cell is doubled with
> respect to the
> >>>> chemical cell.
> >>>> Specifically, the lattice constant along
> the c direction is
> >>>> doubled.
> >>>>
> >>>> When I prepare the USb2.struct_supergroup
> file of the
> >>>> nonmagnetic state,
> >>>> should I keep the lattice parameters as
> the original (i.e.,
> >>>> a, b=a, c), or
> >>>> take them to match the magnetic cell
> (i.e., a, b=a, 2c)?
> >>>>
> >>>> If I follow the first way, x afminput does
> not create the
> >>>> input file for
> >>>> the program CLMCOPY. If I follow the
> second way by
> >>>> specifying the symmetry
> >>>> type as P in w2web,
> >>>> after running sgroup, it came with a
> warning of reducing
> >>>> the lattice
> >>>> constant from 2c to c, essentially going
> back to the first
> >>>> way.
> >>>>
> >>>> If I insisted to use the primitive type P
> and specify 12
> >>>> inequivalent atoms in the cell, the
> complaints with
> >>>> "incorrect symmetry"
> >>>> came out.
> >>>>
> >>>> So what's the correct way to construct
> >>>> USb2.struct_supergroup?
> >>>>
> >>>> 2. I assume the magnetism comes from the
> 5f state on U by
> >>>> flipping the
> >>>> corresponding occupation on U in the file
> of USb2.inst.
> >>>>
> >>>> U
> >>>> Rn 3
> >>>> 5, 3,0.0 N <----
> >>>> 5, 3,3.0 N <----
> >>>> 6, 2,1.0 N
> >>>> 6, 2,0.0 N
> >>>> 7,-1,1.0 N
> >>>> 7,-1,1.0 N
> >>>> U
> >>>> Rn 3
> >>>> 5, 3,3.0 N <----
> >>>> 5, 3,0.0 N <----
> >>>> 6, 2,1.0 N
> >>>> 6, 2,0.0 N
> >>>> 7,-1,1.0 N
> >>>> 7,-1,1.0 N
> >>>> U
> >>>> Rn 3
> >>>> 5, 3,3.0 N <----
> >>>> 5, 3,0.0 N <----
> >>>> 6, 2,1.0 N
> >>>> 6, 2,0.0 N
> >>>> 7,-1,1.0 N
> >>>> 7,-1,1.0 N
> >>>> U
> >>>> Rn 3
> >>>> 5, 3,0.0 N <----
> >>>> 5, 3,3.0 N <----
> >>>> 6, 2,1.0 N
> >>>> 6, 2,0.0 N
> >>>> 7,-1,1.0 N
> >>>> 7,-1,1.0 N
> >>>>
> >>>>
> >>>> However, the UG also reminds that we
> should set a zero
> >>>> moment (identical
> >>>> spin up and spin down occupations) for all
> >>>> "non-magnetic" atoms.
> >>>> In my case, the non-magnetic atoms are Sb.
> However, there
> >>>> is
> >>>> one spin up electron on n=5,kappa=1,
> >>>> no spin down electron on n=5, kappa=1,
> >>>> two spin up electrons on n=5, kappa=-2,
> >>>> no spin down electron on n=5, kappa=-2,
> >>>> as shown below.
> >>>>
> >>>> I can split 2 electron on n=5 and kappa=-2
> into one with
> >>>> spin up and the
> >>>> other with spin dn.
> >>>> Then what should do with the only one
> electron on n=5 and
> >>>> kappa=1? Can I
> >>>> put it as
> >>>> 0.5 and 0.5? I don't find a discussion
> on this
> >>>> situation.
> >>>>
> >>>> Sb
> >>>> Kr 5
> >>>> 4, 2,2.0 N
> >>>> 4, 2,2.0 N
> >>>> 4,-3,3.0 N
> >>>> 4,-3,3.0 N
> >>>> 5,-1,1.0 N
> >>>> 5,-1,1.0 N
> >>>> 5, 1,1.0 N
> >>>> 5, 1,0.0 N
> >>>> 5,-2,2.0 N
> >>>> 5,-2,0.0 N
> >>>>
> >>>> ============>
> >>>>
> >>>> Sb
> >>>> Kr 5
> >>>> 4, 2,2.0 N
> >>>> 4, 2,2.0 N
> >>>> 4,-3,3.0 N
> >>>> 4,-3,3.0 N
> >>>> 5,-1,1.0 N
> >>>> 5,-1,1.0 N
> >>>> 5, 1,0.5 N <----?
> >>>> 5, 1,0.5 N <----?
> >>>> 5,-2,1.0 N <----
> >>>> 5,-2,1.0 N <----
> >>>>
> >>>>
> >>>> Thanks you in advance for help.
> >>>>
> >>>> Jian-Xin Zhu
> >>>>
> >>>>
> >>>>
> >>>>
> >>>>
> >>>>
> _______________________________________________
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> >>>>
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> >>>
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> >>
> >>
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> >
> > --
> > -----------------------------------------
> > Peter Blaha
> > Inst. Materials Chemistry, TU Vienna
> > Getreidemarkt 9, A-1060 Vienna, Austria
> > Tel: +43-1-5880115671
> > Fax: +43-1-5880115698
> > email: pblaha at theochem.tuwien.ac.at
> > -----------------------------------------
> > _______________________________________________
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> >
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> >
>
>
>
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