[Wien] Ghostbands for L=3
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Sep 5 17:55:52 CEST 2008
> ATOM -4: X=0.50000000 Y=0.50000000 Z=0.31138000
> MULT= 2 ISPLIT= 8
> -4: X=0.00000000 Y=0.50000000 Z=0.31138000
> Fe1 NPT= 781 R0=.000010000 RMT= 2.10000 Z: 26.
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.00000000 Y=0.00000000 Z=0.31138000
> MULT= 2 ISPLIT= 8
> -5: X=0.50000000 Y=0.00000000 Z=0.31138000
> Fe2 NPT= 781 R0=.000050000 RMT= 2.10000 Z: 26.
Your AF struct file has different radial meshes (R0) for Fe1 and Fe2.
runafm copies results from one iron to the other and of course this MUST
lead to a disaster.
Please always check your runafm results also with a runsp calculation.
Lijun Zhang schrieb:
> Dear Wien users,
>
> I kept on performing antiferromagnetic calculations and struggling in
> "ghostbands" errors these days.
>
> The calculation runs smoothly with no magnetism. When taking
> antiferromagnetism with runafm_lapw, in the first or after a few
> more iteration, such errors information always appears:
>
> QTL-B VALUE .EQ. 68.15074 in Band of energy -3.45032 ATOM=
> 2 L= 3
> QTL-B VALUE .EQ. 327.72884 in Band of energy -3.47500 ATOM=
> 3 L= 3
>
> I have carefully read the UG, the FAQs or the digest and learned that
> this might be induced by not appropriate energy-parameters for
> linearization, or not appropriate local orbitals, and or bigger mixing
> parameter. I try to change them but the problem is still. Most confusing
> to me, the ghostbands appear corresponding to L=3. However, obviously no
> f electron obitals was taken into account in present system.
> Some detailed information was listed below for your reference.
>
> Any advice would be appreciated,
> Lijun Zhang
> -----------------------------------------------------------
> Postdoctoral Fellow
> Materials Theory Group
> Materials Science & Technology Division
> Oak Ridge National Laboratory
> Phone: (865) 576-8675
> Fax: (865) 574-7659
> Email: ljzhang at ornl.gov <mailto:ljzhang at ornl.gov>
>
>
>
> My structure file for no magnetism:
>
> blebleble
> P LATTICE,NONEQUIV.ATOMS: 4 99 P4mm
> MODE OF CALC=RELA unit=bohr
> 7.438529 7.438529 12.108987 90.000000 90.000000 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT=-2
> Li1 NPT= 781 R0=.000100000 RMT= 1.80000 Z: 3.
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.00000000 Y=0.00000000 Z=0.44320000
> MULT= 1 ISPLIT=-2
> Sb1 NPT= 781 R0=.000010000 RMT= 2.20000 Z: 51.
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.00000000 Y=0.50000000 Z=0.68862000
> MULT= 2 ISPLIT= 8
> -3: X=0.50000000 Y=0.00000000 Z=0.68862000
> Fe1 NPT= 781 R0=.000050000 RMT= 2.10000 Z: 26.
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.50000000 Y=0.50000000 Z=0.92595000
> MULT= 1 ISPLIT=-2
> Te1 NPT= 781 R0=.000010000 RMT= 2.20000 Z: 52.
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 8 NUMBER OF SYMMETRY OPERATIONS
> The constructed structure for the antiferromagnetic state:
>
> blebleble
> P LATTICE,NONEQUIV.ATOMS: 5 28 Pma2
> MODE OF CALC=RELA unit=bohr
> 10.519727 10.519727 12.108987 90.000000 90.000000 90.000000
> ATOM -1: X=0.25000000 Y=0.25000000 Z=0.00000000
> MULT= 2 ISPLIT= 8
> -1: X=0.75000000 Y=0.75000000 Z=0.00000000
> Li1 NPT= 781 R0=.000100000 RMT= 1.80000 Z: 3.
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -2: X=0.25000000 Y=0.25000000 Z=0.55680000
> MULT= 2 ISPLIT= 8
> -2: X=0.75000000 Y=0.75000000 Z=0.55680000
> Sb1 NPT= 781 R0=.000010000 RMT= 2.20000 Z: 51.
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -3: X=0.25000000 Y=0.75000000 Z=0.07405000
> MULT= 2 ISPLIT= 8
> -3: X=0.75000000 Y=0.25000000 Z=0.07405000
> Te1 NPT= 781 R0=.000010000 RMT= 2.20000 Z: 52.
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -4: X=0.50000000 Y=0.50000000 Z=0.31138000
> MULT= 2 ISPLIT= 8
> -4: X=0.00000000 Y=0.50000000 Z=0.31138000
> Fe1 NPT= 781 R0=.000010000 RMT= 2.10000 Z: 26.
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.00000000 Y=0.00000000 Z=0.31138000
> MULT= 2 ISPLIT= 8
> -5: X=0.50000000 Y=0.00000000 Z=0.31138000
> Fe2 NPT= 781 R0=.000050000 RMT= 2.10000 Z: 26.
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 4 NUMBER OF SYMMETRY OPERATIONS
> I have edited case.inst file to flip spin for second Fe atom:
>
> Li
> He 1
> 2,-1,0.5 N
> 2,-1,0.5 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
> Te
> 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, 1,1.0 N
> 5,-2,1.0 N
> 5,-2,1.0 N
> Fe
> 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
> 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
> ****
> To generate case.inclmcopy with "afminput", I provide the operation to
> change the first Fe to the second. This is case.inclmcopy:
>
> 4 NUMBER of ATOMS to CHANGE
> 1 1 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
> -2 2 -2 2 -1.00
> 3 1 3 1 -1.00
> 3 3 3 3 -1.00
> -4 2 -4 2 -1.00
> -4 4 -4 4 -1.00
> 5 1 5 1 -1.00
> 5 3 5 3 -1.00
> 5 5 5 5 -1.00
> -6 2 -6 2 -1.00
> -6 4 -6 4 -1.00
> -6 6 -6 6 -1.00
> 2 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
> -2 2 -2 2 -1.00
> 3 1 3 1 -1.00
> 3 3 3 3 -1.00
> -4 2 -4 2 -1.00
> -4 4 -4 4 -1.00
> 5 1 5 1 -1.00
> 5 3 5 3 -1.00
> 5 5 5 5 -1.00
> -6 2 -6 2 -1.00
> -6 4 -6 4 -1.00
> -6 6 -6 6 -1.00
> 3 3 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
> -2 2 -2 2 -1.00
> 3 1 3 1 -1.00
> 3 3 3 3 -1.00
> -4 2 -4 2 -1.00
> -4 4 -4 4 -1.00
> 5 1 5 1 -1.00
> 5 3 5 3 -1.00
> 5 5 5 5 -1.00
> -6 2 -6 2 -1.00
> -6 4 -6 4 -1.00
> -6 6 -6 6 -1.00
> 4 5 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
> 0 NUMBER of LM to CHANGE
> SIGN
> 1 0 0 0.50000
> 0 1 0 0.50000
> 0 0 1 0.00000
> 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)
>
>
>
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>
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