> 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) > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien