[Wien] mixer problem
Bing Zhou
umbingz at cc.UManitoba.CA
Mon Nov 24 11:30:54 CET 2003
Dear all,
I send the inqury again in case that some people did not notice it, thank
you for your attention!
Bing Zhou
Dept. of Geol. Sc.
The Univ. of Manitoba
Canada R3T 2N2
Tel: (204)474-8395
---------- Forwarded message ----------
Date: Sat, 22 Nov 2003 04:51:03 -0600 (CST)
From: Bing Zhou <umbingz at cc.UManitoba.CA>
To: wien at zeus.theochem.tuwien.ac.at
Subject: mixer problem
Dear all,
I met trouble in running "x mixer", it stoped with the following error
message:
****** FORTRAN RUN-TIME SYSTEM ******
Error 1080: unexpected character in integer field
Location: the READ statement at line 99 of "scfana.f"
Abort
0.0u 0.0s 0:00 0% 0+0k 0+0io 0pf+0w
Could you please let me know how to fix it?
Thanks!
PS: I attach the case.struct file with this inqury, could you please take
a look?
Bing Zhou
Dept. of Geol. Sc.
The Univ. of Manitoba
Canada R3T 2N2
Tel: (204)474-8395
-------------- next part --------------
Penkvilksite (Pnca), Merlino et al., 1994
P LATTICE,NONEQUIV.ATOMS: 1360_Pnca
MODE OF CALC=RELA unit=ang
30.938797 16.533598 13.987758 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 4 ISPLIT= 8
-1: X=0.50000000 Y=0.00000000 Z=0.50000000
-1: X=0.00000000 Y=0.00000000 Z=0.50000000
-1: X=0.50000000 Y=0.50000000 Z=0.00000000
Ti NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.08250000 Y=0.16130000 Z=0.12470000
MULT= 8 ISPLIT= 8
-2: X=0.91750000 Y=0.83870000 Z=0.87530000
-2: X=0.41750000 Y=0.66130000 Z=0.62470000
-2: X=0.58250000 Y=0.33870000 Z=0.37530000
-2: X=0.08250000 Y=0.33870000 Z=0.62470000
-2: X=0.91750000 Y=0.66130000 Z=0.37530000
-2: X=0.41750000 Y=0.83870000 Z=0.12470000
-2: X=0.58250000 Y=0.16130000 Z=0.87530000
Si NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.15670000 Y=0.43990000 Z=0.26030000
MULT= 8 ISPLIT= 8
-3: X=0.84330000 Y=0.56010000 Z=0.73970000
-3: X=0.34330000 Y=0.93990000 Z=0.76030000
-3: X=0.65670000 Y=0.06010000 Z=0.23970000
-3: X=0.15670000 Y=0.06010000 Z=0.76030000
-3: X=0.84330000 Y=0.93990000 Z=0.23970000
-3: X=0.34330000 Y=0.56010000 Z=0.26030000
-3: X=0.65670000 Y=0.43990000 Z=0.73970000
Si NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.10230000 Y=0.69110000 Z=0.62200000
MULT= 8 ISPLIT= 8
-4: X=0.89770000 Y=0.30890000 Z=0.37800000
-4: X=0.39770000 Y=0.19110000 Z=0.12200000
-4: X=0.60230000 Y=0.80890000 Z=0.87800000
-4: X=0.10230000 Y=0.80890000 Z=0.12200000
-4: X=0.89770000 Y=0.19110000 Z=0.87800000
-4: X=0.39770000 Y=0.30890000 Z=0.62200000
-4: X=0.60230000 Y=0.69110000 Z=0.37800000
Na NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.15990000 Y=0.26120000 Z=0.20060000
MULT= 8 ISPLIT= 8
-5: X=0.84010000 Y=0.73880000 Z=0.79940000
-5: X=0.34010000 Y=0.76120000 Z=0.70060000
-5: X=0.65990000 Y=0.23880000 Z=0.29940000
-5: X=0.15990000 Y=0.23880000 Z=0.70060000
-5: X=0.84010000 Y=0.76120000 Z=0.29940000
-5: X=0.34010000 Y=0.73880000 Z=0.20060000
-5: X=0.65990000 Y=0.26120000 Z=0.79940000
O NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.05010000 Y=0.03720000 Z=0.26950000
MULT= 8 ISPLIT= 8
-6: X=0.94990000 Y=0.96280000 Z=0.73050000
-6: X=0.44990000 Y=0.53720000 Z=0.76950000
-6: X=0.55010000 Y=0.46280000 Z=0.23050000
-6: X=0.05010000 Y=0.46280000 Z=0.76950000
-6: X=0.94990000 Y=0.53720000 Z=0.23050000
-6: X=0.44990000 Y=0.96280000 Z=0.26950000
-6: X=0.55010000 Y=0.03720000 Z=0.73050000
O NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.00740000 Y=0.27040000 Z=0.06330000
MULT= 8 ISPLIT= 8
-7: X=0.99260000 Y=0.72960000 Z=0.93670000
-7: X=0.49260000 Y=0.77040000 Z=0.56330000
-7: X=0.50740000 Y=0.22960000 Z=0.43670000
-7: X=0.00740000 Y=0.22960000 Z=0.56330000
-7: X=0.99260000 Y=0.77040000 Z=0.43670000
-7: X=0.49260000 Y=0.72960000 Z=0.06330000
-7: X=0.50740000 Y=0.27040000 Z=0.93670000
O NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.11620000 Y=0.05070000 Z=0.96110000
MULT= 8 ISPLIT= 8
-8: X=0.88380000 Y=0.94930000 Z=0.03890000
-8: X=0.38380000 Y=0.55070000 Z=0.46110000
-8: X=0.61620000 Y=0.44930000 Z=0.53890000
-8: X=0.11620000 Y=0.44930000 Z=0.46110000
-8: X=0.88380000 Y=0.55070000 Z=0.53890000
-8: X=0.38380000 Y=0.94930000 Z=0.96110000
-8: X=0.61620000 Y=0.05070000 Z=0.03890000
O NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.11150000 Y=0.53940000 Z=0.10520000
MULT= 8 ISPLIT= 8
-9: X=0.88850000 Y=0.46060000 Z=0.89480000
-9: X=0.38850000 Y=0.03940000 Z=0.60520000
-9: X=0.61150000 Y=0.96060000 Z=0.39480000
-9: X=0.11150000 Y=0.96060000 Z=0.60520000
-9: X=0.88850000 Y=0.03940000 Z=0.39480000
-9: X=0.38850000 Y=0.46060000 Z=0.10520000
-9: X=0.61150000 Y=0.53940000 Z=0.89480000
O NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.25000000 Y=0.50000000 Z=0.27050000
MULT= 4 ISPLIT= 8
-10: X=0.75000000 Y=0.50000000 Z=0.72950000
-10: X=0.25000000 Y=0.00000000 Z=0.77050000
-10: X=0.75000000 Y=0.00000000 Z=0.22950000
O NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.19540000 Y=0.68440000 Z=0.84520000
MULT= 8 ISPLIT= 8
-11: X=0.80460000 Y=0.31560000 Z=0.15480000
-11: X=0.30460000 Y=0.18440000 Z=0.34520000
-11: X=0.69540000 Y=0.81560000 Z=0.65480000
-11: X=0.19540000 Y=0.81560000 Z=0.34520000
-11: X=0.80460000 Y=0.18440000 Z=0.65480000
-11: X=0.30460000 Y=0.31560000 Z=0.84520000
-11: X=0.69540000 Y=0.68440000 Z=0.15480000
O NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.17300000 Y=0.58600000 Z=0.89200000
MULT= 8 ISPLIT= 8
-12: X=0.82700000 Y=0.41400000 Z=0.10800000
-12: X=0.32700000 Y=0.08600000 Z=0.39200000
-12: X=0.67300000 Y=0.91400000 Z=0.60800000
-12: X=0.17300000 Y=0.91400000 Z=0.39200000
-12: X=0.82700000 Y=0.08600000 Z=0.60800000
-12: X=0.32700000 Y=0.41400000 Z=0.89200000
-12: X=0.67300000 Y=0.58600000 Z=0.10800000
H NPT= 781 R0=0.00010000 RMT= 0.6800 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.24200000 Y=0.65000000 Z=0.76800000
MULT= 8 ISPLIT= 8
-13: X=0.75800000 Y=0.35000000 Z=0.23200000
-13: X=0.25800000 Y=0.15000000 Z=0.26800000
-13: X=0.74200000 Y=0.85000000 Z=0.73200000
-13: X=0.24200000 Y=0.85000000 Z=0.26800000
-13: X=0.75800000 Y=0.15000000 Z=0.73200000
-13: X=0.25800000 Y=0.35000000 Z=0.76800000
-13: X=0.74200000 Y=0.65000000 Z=0.23200000
H NPT= 781 R0=0.00010000 RMT= 0.6800 Z: 1.0
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
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
1
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
2
-1 0 0 0.5000000
0-1 0 0.0000000
0 0 1 0.0000000
3
-1 0 0 0.0000000
0 1 0 0.5000000
0 0-1 0.5000000
4
-1 0 0 0.5000000
0 1 0 0.5000000
0 0 1 0.5000000
5
1 0 0 0.5000000
0-1 0 0.5000000
0 0-1 0.5000000
6
1 0 0 0.0000000
0-1 0 0.5000000
0 0 1 0.5000000
7
1 0 0 0.5000000
0 1 0 0.0000000
0 0-1 0.0000000
8
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