[Wien] Ghostbands for L=3
Lijun Zhang
ljzhang at ornl.gov
Fri Sep 5 15:41:50 CEST 2008
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
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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