[Wien] runafm
Pablo de la Mora
delamora at servidor.unam.mx
Wed Oct 10 22:54:43 CEST 2007
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
>>
>> _______________________________________________
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>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
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