[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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