[Wien] runafm
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Oct 15 09:55:13 CEST 2007
With the "diamond" example I could verify your problem.
It seems to be connected with the fourier-coefficients, where one should
take the complex conjugate in the transformation.
Please change one line in SRC_clmcopy/clmcopy.f :
TKK= - TKK*TPI
With this modification it seems to work.
The fix should concern ONLY cases without inversion symmetry and a non-symmorphic
symmetry operation (one with a translation) .
Pablo de la Mora schrieb:
> Dear Peter Blaha,
> I am surprised, I found that this operation is the one that relates
> the spins, I ran 'init' and at the end I put this operation, here is the
> <case>.inclmcopy:
> -----------------------------------
> more init.inclmcopy
> 1 NUMBER of ATOMS to CHANGE
> 1 2 INTERCHANGE these ATOMS
> -1.00000000000 0.00000000000 0.00000000000 1 0 0
> 0.00000000 SYMMETRY OPERATION 0.00000000000 -1.00000000000
> 0.00000000000 0 1 0 0.00000000
> 0.00000000000 0.00000000000 -1.00000000000 0 0 1 0.00000000
> 12 NUMBER of LM to CHANGE
> SIGN
> 1 1 1 1 -1.00
> -1 1 -1 1 -1.00
> 3 1 3 1 -1.00
> -3 1 -3 1 -1.00
> 3 3 3 3 -1.00
> -3 3 -3 3 -1.00
> 5 1 5 1 -1.00
> -5 1 -5 1 -1.00
> 5 3 5 3 -1.00
> -5 3 -5 3 -1.00
> 5 5 5 5 -1.00
> -5 5 -5 5 -1.00
> -1 0 0 0.50000
> 0 -1 0 0.50000
> 0 0 -1 0.16560
> The symmetry operation above is one of the operations of the NM-supergroup
> missing in the AFM-subgroup (transfers spin-up into spin-dn atom)
> ------------------------------------------------------
> The ferromagnetic case is:
> a=6.845A, b=4.206A, c=7.222A
> SG: 62_Pnma
> U: 0.0101, 0.25, 0.2925
>
> and the antiferromagneti case is:
> a=4.206A, b=6.845A, c=7.222A
> SG: 31_Pmn21
> U up: 0, 0.2399, 0.2903
> U dn: 0, 0.7399, 0.3753
> as I wrote down.
>
> I tried with U=>Fe, and the same happens
> I tried Fe in Zincblenda structure
> a=b=c=5.733A
> Fe up: 1/8, 1/8, 1/8
> Fe dn: -1/8, -1/8, -1/8
> here the symmetry operation is
> -1 0 0 0.0
> 0 -1 0 0.0
> 0 0 -1 0.0
> Here runafm does not put charge into the interstitial, runsp does put
> very small amount of charge into the intersitital, but at the end both
> seem to give good results,
>
> At the end what I find is that SG: 32_Pmn21 seems to give problems with
> runafm
>
> Here I am attaching the struct, inst and the inclmcopy files for the
> runafm run,
> the AFM and SP files are the magnetic moments for the runafm and runsp
> runs.
>
> Yours
>
> Pablo de la Mora
>
> Peter Blaha escribió:
>> > This structure does not have inversion symmetry, the symmetry
>> operation
>> > that relates the up and dn spin atoms is
>> > -1 0 0 0.5
>> > 0 -1 0 0.5
>> > 0 0 -1 0.1656
>>
>> This is certainly NOT a valid symmetry operation!
>>
>> How is the structure of the non-magnetic (or ferromagnetic) case ?
>> Are the 4 U equivalent ?
>>
>> Pablo de la Mora schrieb:
>>
>>> I found a problem with the 'runafm', this program runs fine with Cr,
>>> but with U in an ortorhombic symmetry and antiferromangetic
>>> arrangement it does not; it puts magnetic moment into the
>>> interstitial region.
>>> Below are the struct and inst files
>>> This structure does not have inversion symmetry, the symmetry
>>> operation that relates the up and dn spin atoms is
>>> -1 0 0 0.5
>>> 0 -1 0 0.5
>>> 0 0 -1 0.1656
>>> running with runsp it gives no magnetic moment in the interstitial,
>>> but with runafm the moment increases.
>>> grep :MM *scf
>>> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.00000
>>> :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.11726
>>> :MMI002: MAGNETIC MOMENT IN SPHERE 2 = -3.11726
>>> :MMTOT: TOTAL MAGNETIC MOMENT IN CELL = 0.00000
>>> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.00000
>>> :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.39863
>>> :MMI002: MAGNETIC MOMENT IN SPHERE 2 = -2.39863
>>> :MMTOT: TOTAL MAGNETIC MOMENT IN CELL = 0.00000
>>> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.01120
>>> :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.40694
>>> :MMI002: MAGNETIC MOMENT IN SPHERE 2 = -2.40694
>>> :MMTOT: TOTAL MAGNETIC MOMENT IN CELL = -0.01120
>>> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -1.02171
>>> :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.14755
>>> :MMI002: MAGNETIC MOMENT IN SPHERE 2 = -3.14755
>>> :MMTOT: TOTAL MAGNETIC MOMENT IN CELL = -1.02171
>>>
>>> The first two are with runafm and the next ones are with runafm. A
>>> similar problem happens starting with runafm.
>>>
>>> struct:
>>> Antiferro U
>>> P LATTICE,NONEQUIV.ATOMS: 231_Pmn21
>>> MODE OF CALC=RELA unit=ang
>>> 7.948191 12.935180 13.647608 90.000000 90.000000 90.000000
>>> ATOM -1: X=0.50000000 Y=0.76010000 Z=0.79030000
>>> MULT= 2 ISPLIT= 8
>>> -1: X=0.00000000 Y=0.23990000 Z=0.29030000
>>> U 1 NPT= 781 R0=0.00000500 RMT= 2.50000 Z: 92.0
>>> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
>>> 1.0000000 0.0000000 0.0000000
>>> 0.0000000 1.0000000 0.0000000
>>> ATOM -2: X=0.00000000 Y=0.73990000 Z=0.37530000
>>> MULT= 2 ISPLIT= 8
>>> -2: X=0.50000000 Y=0.26010000 Z=0.87530000
>>> U 2 NPT= 781 R0=0.00000500 RMT= 2.50000 Z: 92.0
>>> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
>>> 1.0000000 0.0000000 0.0000000
>>> 0.0000000 1.0000000 0.0000000
>>> 4 NUMBER OF SYMMETRY OPERATIONS
>>> -1 0 0 0.00000000
>>> 0 1 0 0.00000000
>>> 0 0 1 0.00000000
>>> 1
>>> 1 0 0 0.00000000
>>> 0 1 0 0.00000000
>>> 0 0 1 0.00000000
>>> 2
>>> -1 0 0 0.50000000
>>> 0-1 0 0.00000000
>>> 0 0 1 0.50000000
>>> 3
>>> 1 0 0 0.50000000
>>> 0-1 0 0.00000000
>>> 0 0 1 0.50000000
>>> 4
>>>
>>> inst
>>> U 1
>>> 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 2
>>> Rn 3
>>> 5, 3,0.0 N
>>> 5, 3,3.0 N
>>> 6, 2,0.0 N
>>> 6, 2,1.0 N
>>> 7,-1,1.0 N
>>> 7,-1,1.0 N
>>> **** End of Input
>>> **** End of Input
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
>>
>
>
> ------------------------------------------------------------------------
>
> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.06035
> :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.08708
> :MMI002: MAGNETIC MOMENT IN SPHERE 2 = -3.08708
> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -1.50470
> :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.15148
> :MMI002: MAGNETIC MOMENT IN SPHERE 2 = -2.15148
> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.61138
> :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.74360
> :MMI002: MAGNETIC MOMENT IN SPHERE 2 = -2.74360
> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.60715
> :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.78212
> :MMI002: MAGNETIC MOMENT IN SPHERE 2 = -2.78212
>
>
> ------------------------------------------------------------------------
>
> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.00000
> :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 3.08708
> :MMI002: MAGNETIC MOMENT IN SPHERE 2 = -3.08708
> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.00000
> :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.05272
> :MMI002: MAGNETIC MOMENT IN SPHERE 2 = -2.05272
> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.00000
> :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.72067
> :MMI002: MAGNETIC MOMENT IN SPHERE 2 = -2.72067
> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.00000
> :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.74278
> :MMI002: MAGNETIC MOMENT IN SPHERE 2 = -2.74279
>
>
> ------------------------------------------------------------------------
>
> Fe 1
> Ar 3
> 3, 2,2.0 N
> 3, 2,2.0 N
> 3,-3,2.5 N
> 3,-3,0.0 N
> 4,-1,1.0 N
> 4,-1,0.5 N
> Fe 2
> Ar 3
> 3, 2,2.0 N
> 3, 2,2.0 N
> 3,-3,0.0 N
> 3,-3,2.5 N
> 4,-1,0.5 N
> 4,-1,1.0 N
> **** End of Input
> **** End of Input
>
>
> ------------------------------------------------------------------------
>
> Superconductor magnético UCoGe
> P LATTICE,NONEQUIV.ATOMS: 231_Pmn21
> MODE OF CALC=RELA unit=ang
> 7.948191 12.935180 13.647608 90.000000 90.000000 90.000000
> ATOM -1: X=0.50000000 Y=0.76010000 Z=0.79030000
> MULT= 2 ISPLIT= 8
> -1: X=0.00000000 Y=0.23990000 Z=0.29030000
> Fe1 NPT= 781 R0=0.00005000 RMT= 2.50000 Z: 26.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -2: X=0.00000000 Y=0.73990000 Z=0.37530000
> MULT= 2 ISPLIT= 8
> -2: X=0.50000000 Y=0.26010000 Z=0.87530000
> Fe2 NPT= 781 R0=0.00005000 RMT= 2.50000 Z: 26.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 4 NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 2
> -1 0 0 0.50000000
> 0-1 0 0.00000000
> 0 0 1 0.50000000
> 3
> 1 0 0 0.50000000
> 0-1 0 0.00000000
> 0 0 1 0.50000000
> 4
>
>
> ------------------------------------------------------------------------
>
> 1 NUMBER of ATOMS to CHANGE
> 1 2 INTERCHANGE these ATOMS
> -1.00000000000 0.00000000000 0.00000000000 1 0 0 0.00000000 SYMMETRY OPERATION
> 0.00000000000 -1.00000000000 0.00000000000 0 1 0 0.00000000
> 0.00000000000 0.00000000000 -1.00000000000 0 0 1 0.00000000
> 12 NUMBER of LM to CHANGE SIGN
> 1 1 1 1 -1.00
> -1 1 -1 1 -1.00
> 3 1 3 1 -1.00
> -3 1 -3 1 -1.00
> 3 3 3 3 -1.00
> -3 3 -3 3 -1.00
> 5 1 5 1 -1.00
> -5 1 -5 1 -1.00
> 5 3 5 3 -1.00
> -5 3 -5 3 -1.00
> 5 5 5 5 -1.00
> -5 5 -5 5 -1.00
> -1 0 0 0.50000
> 0 -1 0 0.50000
> 0 0 -1 0.16560
> The symmetry operation above is one of the operations of the NM-supergroup
> missing in the AFM-subgroup (transfers spin-up into spin-dn atom)
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------
More information about the Wien
mailing list