[Wien] AFM calculations

[Jian-Xin Zhu]

Dear Swati,

Thanks for pointing out the error I made for the occupation configuration
on U atoms.

Do you have an answer to my second question about Sb?

Regards,

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
>>
>>
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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