[Wien] error LAPW1
Antonio Vanderlei dos Santos - Fisica
vandao at urisan.tche.br
Wed Apr 4 16:43:31 CEST 2012
Dear Users
After use the VISTA program to fix the structure, find
the error
Error in LAPW1
'SELECT' - no energy limits found for L= 0
'SELECT' - E-bottom -200.00000 E-top -3.89200
structure used
sb2te3
R LATTICE,NONEQUIV.ATOMS: 3160_R3m
MODE OF CALC=RELA unit=ang
7.558908 7.558908 53.781627 90.000000 90.000000120.000000
ATOM -1:
X=0.05202962 Y=0.81503704 Z=0.39308148
MULT= 6 ISPLIT= 8
-1:
X=0.81503704 Y=0.39308148 Z=0.05202962
-1: X=0.05202962 Y=0.39308148
Z=0.81503704
-1: X=0.39308148 Y=0.05202962 Z=0.81503704
-1:
X=0.39308148 Y=0.81503704 Z=0.05202962
-1: X=0.81503704 Y=0.05202962
Z=0.39308148
Sb1 NPT= 781 R0=0.00001000 RMT= 0.8900 Z: 51.0
LOCAL
ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000
0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00328888
Y=0.75411111 Z=0.25904444
MULT= 6 ISPLIT= 8
-2: X=0.75411111
Y=0.25904444 Z=0.00328888
-2: X=0.00328888 Y=0.25904444 Z=0.75411111
-2: X=0.25904444 Y=0.00328888 Z=0.75411111
-2: X=0.25904444
Y=0.75411111 Z=0.00328888
-2: X=0.75411111 Y=0.00328888 Z=0.25904444
Te2 NPT= 781 R0=0.00001000 RMT= 0.9400 Z: 52.0
LOCAL ROT MATRIX:
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.00000000
Z=0.00000000
MULT= 1 ISPLIT= 4
Te3 NPT= 781 R0=0.00001000 RMT=
0.9400 Z: 52.0
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
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