[Wien] AFM calculations

[Peter Blaha]

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