[Wien] AFM calculations
Peter Blaha
pblaha at theochem.tuwien.ac.at
Sun Feb 22 22:33:11 CET 2009
See my comments to a similar question which I gave just a minute ago.
Jian-Xin Zhu schrieb:
> 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
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>> _______________________________________________
>>>>> 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
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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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