[Wien] runafm
Pablo de la Mora
delamora at servidor.unam.mx
Thu Oct 25 16:20:37 CEST 2007
Dr. Blaha,
Thank you for this correction, now I can run 'runafm' in systems
without inversion symmetry. After convergency I checked with 'runsp' and
it was OK.
I would like to comment that I am glad that the latest version 7.3
now accepts 'runafm -orb' which I think was not implemented earlier.
Also this version seems more friendly; it gives more information of
what is going wrong;
I had the files
<case>.indm
<case>.inorb
but since the system didn't have inversion symmetry, it needed complex
algebra and the file
<case>.indm
needed to be changed to
<case>.indmc
with this the runafm -orb ran without problems.
Pablo de la Mora
Peter Blaha escribió:
> 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
>>
>
>
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