[Wien] error using sgroup
Faisal Mehmood
faisal at engr.wisc.edu
Mon Oct 30 21:27:14 CET 2006
I am trying to initialize calculation for H adsorbed on Pd(111). When
running sgroup I receive message
Accuracy problem. Please run with different tolerance (x sgroup -settol
.00000100)
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 152pf+0w
I have tried what it suggests to run sgroup with different tolerance but it
does not help. I have also looked at the digest where somebody has asked
this question with one other question regarding hexagonal lattice. Dr Blaha
has addressed the second question but there is no solution I can find for
this Accuracy problem. I cannot avoid that as it gives me trouble later with
lstart. If anybody have any ideas about what could be the problem and he/she
would like to share I will really appreciate. I am including structure file
for reference.
Thanks for any help I can get.
Faisal
---------------
field0
P LATTICE,NONEQUIV.ATOMS: 18
MODE OF CALC=RELA unit=ang
9.223017 9.223019 43.477726 90.000000 90.000000 60.000000
ATOM -1: X=0.99999810 Y=0.99990532 Z=0.50068531
MULT= 1 ISPLIT= 8
Pd1 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.33342769 Y=0.33333521 Z=0.50068530
MULT= 1 ISPLIT= 8
Pd2 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 3: X=0.66656743 Y=0.66676585 Z=0.50068537
MULT= 1 ISPLIT= 8
Pd3 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 4: X=0.33336647 Y=0.99996667 Z=0.39931266
MULT= 1 ISPLIT= 8
Pd4 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 5: X=0.66662699 Y=0.33333647 Z=0.39931263
MULT= 1 ISPLIT= 8
Pd5 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 6: X=0.99999672 Y=0.66670615 Z=0.39931262
MULT= 1 ISPLIT= 8
Pd6 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 7: X=0.66666570 Y=0.00000095 Z=0.29915621
MULT= 1 ISPLIT= 8
Pd7 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 8: X=0.99999895 Y=0.33333435 Z=0.29918939
MULT= 1 ISPLIT= 8
Pd8 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 9: X=0.33333237 Y=0.66666760 Z=0.29915621
MULT= 1 ISPLIT= 8
Pd9 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 10: X=0.00000000 Y=0.00000000 Z=0.20000000
MULT= 1 ISPLIT= 8
Pd10 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 11: X=0.33333333 Y=0.33333333 Z=0.20000000
MULT= 1 ISPLIT= 8
Pd11 NPT= 781 R0=0.00001000 RMT= 2.6000 Z: 46.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 12: X=0.66666667 Y=0.66666667 Z=0.20000000
MULT= 1 ISPLIT= 8
Pd12 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 13: X=0.33333333 Y=0.00000000 Z=0.10000000
MULT= 1 ISPLIT= 8
Pd13 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 14: X=0.66666667 Y=0.33333333 Z=0.10000000
MULT= 1 ISPLIT= 8
Pd14 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 15: X=0.00000000 Y=0.66666667 Z=0.10000000
MULT= 1 ISPLIT= 8
Pd15 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 16: X=0.99999886 Y=0.33333421 Z=0.53545408
MULT= 1 ISPLIT= 8
H 1 NPT= 781 R0=0.00010000 RMT= 1.4200 Z: 1.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 17: X=0.66666540 Y=0.00000121 Z=0.53566510
MULT= 1 ISPLIT= 8
H 2 NPT= 781 R0=0.00010000 RMT= 1.4200 Z: 1.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 18: X=0.33333197 Y=0.66666763 Z=0.53566510
MULT= 1 ISPLIT= 8
H 3 NPT= 781 R0=0.00010000 RMT= 1.4200 Z: 1.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0 NUMBER OF SYMMETRY OPERATIONS
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