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) -------------- next part -------------- An HTML attachment was scrubbed... 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