[Wien] External electric field!
zhao
yongh_zhao518 at 163.com
Thu May 22 00:17:00 CEST 2008
Dear Pro. Blaha and WIEN2kers,
I'm trying to calculate the effect of external field on the GaAs
crystal. In the attachment I give my '.struct' file. The '.in0' file is
as following.
-----------------------------------------------------------------
TOT 13 (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)
NR2V IFFT (R2V)
0 0 0 2.00 min IFFT-parameters, enhancement factor
30 1600
-----------------------------------------------------------------
Unfortunately, at the first cycle, I get the error message
'SELECT - Error' executing 'LAPW1 -c'. Does anyone know what the probelm
is? Thank you very much.
Best wishes,
Yong-Hong Zhao
-------------- next part --------------
AlP
H LATTICE,NONEQUIV. ATOMS 12
MODE OF CALC=RELA unit=ang
7.304484 7.304484 35.784516 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
Ga1 NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 31.0
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=0.50000000
MULT= 1 ISPLIT= 4
Ga2 NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.33333334 Y=0.66666666 Z=0.33333334
MULT= 1 ISPLIT= 4
Ga3 NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.33333334 Y=0.66666666 Z=0.83333334
MULT= 1 ISPLIT= 4
Ga4 NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.66666666 Y=0.33333334 Z=0.16666666
MULT= 1 ISPLIT= 4
Ga5 NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.66666666 Y=0.33333334 Z=0.66666666
MULT= 1 ISPLIT= 4
Ga6 NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 31.0
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=0.37500000
MULT= 1 ISPLIT= 4
As1 NPT= 781 R0=0.00005000 RMT= 1.8000 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=0.00000000 Z=0.87500000
MULT= 1 ISPLIT= 4
As2 NPT= 781 R0=0.00005000 RMT= 1.8000 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 -9: X=0.33333334 Y=0.66666666 Z=0.20833334
MULT= 1 ISPLIT= 4
As3 NPT= 781 R0=0.00005000 RMT= 1.8000 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=0.33333334 Y=0.66666666 Z=0.70833334
MULT= 1 ISPLIT= 4
As4 NPT= 781 R0=0.00005000 RMT= 1.8000 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 -11: X=0.66666666 Y=0.33333334 Z=0.04166666
MULT= 1 ISPLIT= 4
As5 NPT= 781 R0=0.00005000 RMT= 1.8000 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 -12: X=0.66666666 Y=0.33333334 Z=0.54166667
MULT= 1 ISPLIT= 4
As6 NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 33.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
6 NUMBER OF SYMMETRY OPERATIONS
-1 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
1
-1 1 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
2
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
3
0-1 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
4
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
5
1 0 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
6
More information about the Wien
mailing list