Respected sir,
I have a R-3m compound.While making super cell its
symmetry is lowered to P1.So while initialising the X symmetry it
shows some warning that the sgroup is hexagonal and you have to change
it to the appropriate s group.If i neglect this and run SCF cycle
whether it shows any error.I request you kindly to look into this. I
have also attached the struct file with this.I extended the super cell
in x direction(2:1:1).When i run AFM calculation i am getting
ghostband error.
l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message
in uplapw2.error
When i checked the Scf files it shows to change the energy values for
an atom with a particular L.When i try this then the error shift to
other atom.So is this a problem due to my structure file.How can i
resolve this error?
with regards
Narayanan Namboodiri P
NaYbO2
P LATTICE,NONEQUIV.ATOMS: 24 1_P1
MODE OF CALC=RELA unit=ang
12.692502 6.346251 30.954331 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Na NPT= 781 R0=0.00010000 RMT= 2.2700 Z: 11.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333000 Y=0.33333000 Z=0.33333000
MULT= 1 ISPLIT= 8
Na NPT= 781 R0=0.00010000 RMT= 2.2700 Z: 11.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.16667000 Y=0.66667000 Z=0.66667000
MULT= 1 ISPLIT= 8
Na NPT= 781 R0=0.00010000 RMT= 2.2700 Z: 11.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Yb1 NPT= 781 R0=0.00001000 RMT= 2.2700 Z: 70.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.33333000 Y=0.33333000 Z=0.83333000
MULT= 1 ISPLIT= 8
Yb1 NPT= 781 R0=0.00001000 RMT= 2.2700 Z: 70.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.16667000 Y=0.66667000 Z=0.16667000
MULT= 1 ISPLIT= 8
Yb1 NPT= 781 R0=0.00001000 RMT= 2.2700 Z: 70.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.00000000 Y=0.00000000 Z=0.23770000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 8.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.00000000 Y=0.00000000 Z=0.76230000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 8.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.33333000 Y=0.33333000 Z=0.57103000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 8.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.33333000 Y=0.33333000 Z=0.09563000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 8.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.16667000 Y=0.66667000 Z=0.90437000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 8.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.16667000 Y=0.66667000 Z=0.42897000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 8.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Na NPT= 781 R0=0.00010000 RMT= 2.2700 Z: 11.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.83333000 Y=0.33333000 Z=0.33333000
MULT= 1 ISPLIT= 8
Na NPT= 781 R0=0.00010000 RMT= 2.2700 Z: 11.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.66667000 Y=0.66667000 Z=0.66667000
MULT= 1 ISPLIT= 8
Na NPT= 781 R0=0.00010000 RMT= 2.2700 Z: 11.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.50000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Yb2 NPT= 781 R0=0.00001000 RMT= 2.2700 Z: 70.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -17: X=0.83333000 Y=0.33333000 Z=0.83333000
MULT= 1 ISPLIT= 8
Yb2 NPT= 781 R0=0.00001000 RMT= 2.2700 Z: 70.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -18: X=0.66667000 Y=0.66667000 Z=0.16667000
MULT= 1 ISPLIT= 8
Yb2 NPT= 781 R0=0.00001000 RMT= 2.2700 Z: 70.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -19: X=0.50000000 Y=0.00000000 Z=0.23770000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 8.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -20: X=0.50000000 Y=0.00000000 Z=0.76230000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 8.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -21: X=0.83333000 Y=0.33333000 Z=0.57103000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 8.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -22: X=0.83333000 Y=0.33333000 Z=0.09563000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 8.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -23: X=0.66667000 Y=0.66667000 Z=0.90437000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 8.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -24: X=0.66667000 Y=0.66667000 Z=0.42897000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 8.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
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