[Wien] lapw1 problem after supercell
=?iso-2022-jp?B?GyRCMiZaXxsoQg==?=
hao at qs.t.u-tokyo.ac.jp
Wed May 10 17:20:23 CEST 2006
Dear Peter:
Thank you very much.
I wonder if you meant that in supercell there is also the problem that
you pointed out. In my case, I used p lattice and accepted all results of nn
and sgroup. I got the structure file like below, but surprisely the point
was not the point I switched with dopant. Should I accept this? Also I have
checked mailing list and improved NMATMAX, NUME to 25000 and 3000
respectively. Still same error message appeared. Please give me some advice.
gaas
P LATTICE,NONEQUIV.ATOMS: 10 215 P-43m
RELA
21.375078 21.375078 21.375078 90.000000 90.000000 90.000000
ATOM -1: X=0.12500000 Y=0.12500000 Z=0.87500000
MULT= 4 ISPLIT= 4
-1: X=0.87500000 Y=0.87500000 Z=0.87500000
-1: X=0.87500000 Y=0.12500000 Z=0.12500000
-1: X=0.12500000 Y=0.87500000 Z=0.12500000
Ga1 NPT= 781 R0=0.00010000 RMT= 2.3000 Z: 31.0
LOCAL ROT MATRIX: -0.4082483-0.7071068 0.5773503
-0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000-0.5773503
ATOM -2: X=0.62500000 Y=0.12500000 Z=0.87500000
MULT=12 ISPLIT= 8
-2: X=0.37500000 Y=0.87500000 Z=0.87500000
-2: X=0.37500000 Y=0.12500000 Z=0.12500000
-2: X=0.62500000 Y=0.87500000 Z=0.12500000
-2: X=0.87500000 Y=0.62500000 Z=0.12500000
-2: X=0.87500000 Y=0.37500000 Z=0.87500000
-2: X=0.12500000 Y=0.37500000 Z=0.12500000
-2: X=0.12500000 Y=0.62500000 Z=0.87500000
-2: X=0.12500000 Y=0.87500000 Z=0.62500000
-2: X=0.87500000 Y=0.87500000 Z=0.37500000
-2: X=0.12500000 Y=0.12500000 Z=0.37500000
-2: X=0.87500000 Y=0.12500000 Z=0.62500000
Ga2 NPT= 781 R0=0.00010000 RMT= 2.3000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 0.7071068 0.7071068
0.0000000-0.7071068 0.7071068
ATOM -3: X=0.62500000 Y=0.62500000 Z=0.87500000
MULT=12 ISPLIT= 8
-3: X=0.37500000 Y=0.37500000 Z=0.87500000
-3: X=0.37500000 Y=0.62500000 Z=0.12500000
-3: X=0.62500000 Y=0.37500000 Z=0.12500000
-3: X=0.87500000 Y=0.62500000 Z=0.62500000
-3: X=0.87500000 Y=0.37500000 Z=0.37500000
-3: X=0.12500000 Y=0.37500000 Z=0.62500000
-3: X=0.12500000 Y=0.62500000 Z=0.37500000
-3: X=0.62500000 Y=0.87500000 Z=0.62500000
-3: X=0.37500000 Y=0.87500000 Z=0.37500000
-3: X=0.62500000 Y=0.12500000 Z=0.37500000
-3: X=0.37500000 Y=0.12500000 Z=0.62500000
Ga3 NPT= 781 R0=0.00010000 RMT= 2.3000 Z: 31.0
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -4: X=0.62500000 Y=0.62500000 Z=0.37500000
MULT= 4 ISPLIT= 4
-4: X=0.37500000 Y=0.37500000 Z=0.37500000
-4: X=0.37500000 Y=0.62500000 Z=0.62500000
-4: X=0.62500000 Y=0.37500000 Z=0.62500000
Ga4 NPT= 781 R0=0.00010000 RMT= 2.3000 Z: 31.0
LOCAL ROT MATRIX: -0.4082483-0.7071068 0.5773503
-0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000-0.5773503
ATOM -5: X=0.25000000 Y=0.25000000 Z=0.00000000
MULT=12 ISPLIT= 8
-5: X=0.75000000 Y=0.75000000 Z=0.00000000
-5: X=0.75000000 Y=0.25000000 Z=0.00000000
-5: X=0.25000000 Y=0.75000000 Z=0.00000000
-5: X=0.00000000 Y=0.25000000 Z=0.25000000
-5: X=0.00000000 Y=0.75000000 Z=0.75000000
-5: X=0.00000000 Y=0.75000000 Z=0.25000000
-5: X=0.00000000 Y=0.25000000 Z=0.75000000
-5: X=0.25000000 Y=0.00000000 Z=0.25000000
-5: X=0.75000000 Y=0.00000000 Z=0.75000000
-5: X=0.25000000 Y=0.00000000 Z=0.75000000
-5: X=0.75000000 Y=0.00000000 Z=0.25000000
As1 NPT= 781 R0=0.00010000 RMT= 2.3000 Z: 33.0
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -6: X=0.25000000 Y=0.25000000 Z=0.50000000
MULT=12 ISPLIT= 8
-6: X=0.75000000 Y=0.75000000 Z=0.50000000
-6: X=0.75000000 Y=0.25000000 Z=0.50000000
-6: X=0.25000000 Y=0.75000000 Z=0.50000000
-6: X=0.50000000 Y=0.25000000 Z=0.25000000
-6: X=0.50000000 Y=0.75000000 Z=0.75000000
-6: X=0.50000000 Y=0.75000000 Z=0.25000000
-6: X=0.50000000 Y=0.25000000 Z=0.75000000
-6: X=0.25000000 Y=0.50000000 Z=0.25000000
-6: X=0.75000000 Y=0.50000000 Z=0.75000000
-6: X=0.25000000 Y=0.50000000 Z=0.75000000
-6: X=0.75000000 Y=0.50000000 Z=0.25000000
As2 NPT= 781 R0=0.00010000 RMT= 2.3000 Z: 33.0
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -7: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 3 ISPLIT=-2
-7: X=0.00000000 Y=0.50000000 Z=0.50000000
-7: X=0.50000000 Y=0.00000000 Z=0.50000000
As3 NPT= 781 R0=0.00010000 RMT= 2.3000 Z: 33.0
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=0.50000000 Z=0.00000000
MULT= 3 ISPLIT=-2
-8: X=0.00000000 Y=0.00000000 Z=0.50000000
-8: X=0.50000000 Y=0.00000000 Z=0.00000000
As4 NPT= 781 R0=0.00010000 RMT= 2.3000 Z: 33.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0.0000000-1.0000000 0.0000000
ATOM 9: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
As5 NPT= 781 R0=0.00010000 RMT= 2.3000 Z: 33.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 10: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 2
P 1 NPT= 781 R0=0.00010000 RMT= 2.3000 Z: 15.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
Thank you very much
Best wishes
Hao
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