[Wien] an error from lapw1 I cannot get rid of (whatever I do !)
Fabiana Da Pieve
fabiana.dapieve at gmail.com
Fri Sep 13 16:37:44 CEST 2013
Dear Wien2k developers and users
now you will kill me because on this question there are already many
things in the mailing list.
I have tried everything possible for this compound (structure file
below) and I yet I did not succeed to make the scf run properly.
I get the error:
Error in LAPW1
'SELECT' - no energy limits found for L= 0
'SELECT' - E-bottom -200.00000 E-top -5.68200
I have tried to: reduce Rmt, change the number of k points, change the
mixing factor, change the energy parameters ....everything that was
suggested in the mailing list and other things that I found on the
userguide. But there is no way ! I failed.
The strange thing is that I am running many other similar compounds,
and I never had any problems (really, they are very similar
compounds).
All suggestions are very much appreciated
Thank you very much for your attention
Fabiana
Wien97 struct file generated by XCrySDen program
P 20
NREL
14.886988 13.751427 23.899435 90.000001 90.000001 90.000001
ATOM -1: X=0.46745645 Y=0.13407779 Z=0.72177357
MULT= 4 ISPLIT= 8
-1: X=0.96745645 Y=0.36592221 Z=0.27822643
-1: X=0.53254355 Y=0.63407779 Z=0.77822643
-1: X=0.03254355 Y=0.86592221 Z=0.22177357
O NPT= 781 R0=.000100000 RMT= 1.20000 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 -2: X=0.82401610 Y=0.34963726 Z=0.99052607
MULT= 4 ISPLIT= 8
-2: X=0.32401610 Y=0.15036274 Z=0.00947393
-2: X=0.17598390 Y=0.84963726 Z=0.50947393
-2: X=0.67598390 Y=0.65036274 Z=0.49052607
O NPT= 781 R0=.000100000 RMT= 1.20000 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 -3: X=0.65523123 Y=0.98268849 Z=0.83813124
MULT= 4 ISPLIT= 8
-3: X=0.15523123 Y=0.51731151 Z=0.16186876
-3: X=0.34476877 Y=0.48268849 Z=0.66186876
-3: X=0.84476877 Y=0.01731151 Z=0.33813124
N NPT= 781 R0=.000100000 RMT= 1.20000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.63997780 Y=0.28559270 Z=0.84768142
MULT= 4 ISPLIT= 8
-4: X=0.13997780 Y=0.21440730 Z=0.15231858
-4: X=0.36002220 Y=0.78559270 Z=0.65231858
-4: X=0.86002220 Y=0.71440730 Z=0.34768142
N NPT= 781 R0=.000100000 RMT= 1.20000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.57914808 Y=0.13124269 Z=0.79711804
MULT= 4 ISPLIT= 8
-5: X=0.07914808 Y=0.36875731 Z=0.20288196
-5: X=0.42085192 Y=0.63124269 Z=0.70288196
-5: X=0.92085192 Y=0.86875731 Z=0.29711804
C NPT= 781 R0=.000100000 RMT= 1.00000 Z: 6.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.75040671 Y=0.23930188 Z=0.92730470
MULT= 4 ISPLIT= 8
-6: X=0.25040671 Y=0.26069812 Z=0.07269530
-6: X=0.24959329 Y=0.73930188 Z=0.57269530
-6: X=0.74959329 Y=0.76069812 Z=0.42730470
C NPT= 781 R0=.000100000 RMT= 1.00000 Z: 6.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.77021191 Y=0.02688117 Z=0.92345027
MULT= 4 ISPLIT= 8
-7: X=0.27021191 Y=0.47311883 Z=0.07654973
-7: X=0.22978809 Y=0.52688117 Z=0.57654973
-7: X=0.72978809 Y=0.97311883 Z=0.42345027
C NPT= 781 R0=.000100000 RMT= 1.00000 Z: 6.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.71430005 Y=0.93775232 Z=0.02930031
MULT= 4 ISPLIT= 8
-8: X=0.21430005 Y=0.56224768 Z=0.97069969
-8: X=0.28569995 Y=0.43775232 Z=0.47069969
-8: X=0.78569995 Y=0.06224768 Z=0.52930031
C NPT= 781 R0=.000100000 RMT= 1.00000 Z: 6.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.95793250 Y=0.97413828 Z=0.89641001
MULT= 4 ISPLIT= 8
-9: X=0.45793250 Y=0.52586172 Z=0.10358999
-9: X=0.04206750 Y=0.47413828 Z=0.60358999
-9: X=0.54206750 Y=0.02586172 Z=0.39641001
C NPT= 781 R0=.000100000 RMT= 1.00000 Z: 6.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.03192155 Y=0.07444843 Z=0.79918915
MULT= 4 ISPLIT= 8
-10: X=0.53192155 Y=0.42555157 Z=0.20081085
-10: X=0.96807845 Y=0.57444843 Z=0.70081085
-10: X=0.46807845 Y=0.92555157 Z=0.29918915
C NPT= 781 R0=.000100000 RMT= 1.00000 Z: 6.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.61896475 Y=0.85176076 Z=0.81716194
MULT= 4 ISPLIT= 8
-11: X=0.11896475 Y=0.64823924 Z=0.18283806
-11: X=0.38103525 Y=0.35176076 Z=0.68283806
-11: X=0.88103525 Y=0.14823924 Z=0.31716194
H NPT= 781 R0=.000100000 RMT= 0.60000 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 -12: X=0.60143899 Y=0.41707987 Z=0.82764678
MULT= 4 ISPLIT= 8
-12: X=0.10143899 Y=0.08292013 Z=0.17235322
-12: X=0.39856101 Y=0.91707987 Z=0.67235322
-12: X=0.89856101 Y=0.58292013 Z=0.32764678
H NPT= 781 R0=.000100000 RMT= 0.60000 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=0.73301299 Y=0.78422625 Z=0.02481061
MULT= 4 ISPLIT= 8
-13: X=0.23301299 Y=0.71577375 Z=0.97518939
-13: X=0.26698701 Y=0.28422625 Z=0.47518939
-13: X=0.76698701 Y=0.21577375 Z=0.52481061
H NPT= 781 R0=.000100000 RMT= 0.60000 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 -14: X=0.79548507 Y=0.99301533 Z=0.09532169
MULT= 4 ISPLIT= 8
-14: X=0.29548507 Y=0.50698467 Z=0.90467831
-14: X=0.20451493 Y=0.49301533 Z=0.40467831
-14: X=0.70451493 Y=0.00698467 Z=0.59532169
H NPT= 781 R0=.000100000 RMT= 0.60000 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 -15: X=0.57671445 Y=0.96874135 Z=0.04565211
MULT= 4 ISPLIT= 8
-15: X=0.07671445 Y=0.53125865 Z=0.95434789
-15: X=0.42328555 Y=0.46874135 Z=0.45434789
-15: X=0.92328555 Y=0.03125865 Z=0.54565211
H NPT= 781 R0=.000100000 RMT= 0.60000 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 -16: X=0.03787061 Y=0.00419184 Z=0.96831217
MULT= 4 ISPLIT= 8
-16: X=0.53787061 Y=0.49580816 Z=0.03168783
-16: X=0.96212939 Y=0.50419184 Z=0.53168783
-16: X=0.46212939 Y=0.99580816 Z=0.46831217
H NPT= 781 R0=.000100000 RMT= 0.60000 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 -17: X=0.95995276 Y=0.82038062 Z=0.88427371
MULT= 4 ISPLIT= 8
-17: X=0.45995276 Y=0.67961938 Z=0.11572629
-17: X=0.04004724 Y=0.32038062 Z=0.61572629
-17: X=0.54004724 Y=0.17961938 Z=0.38427371
H NPT= 781 R0=.000100000 RMT= 0.60000 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 -18: X=0.16563215 Y=0.02774050 Z=0.78295823
MULT= 4 ISPLIT= 8
-18: X=0.66563215 Y=0.47225950 Z=0.21704177
-18: X=0.83436785 Y=0.52774050 Z=0.71704177
-18: X=0.33436785 Y=0.97225950 Z=0.28295823
H NPT= 781 R0=.000100000 RMT= 0.60000 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 -19: X=0.03679041 Y=0.22760872 Z=0.81291434
MULT= 4 ISPLIT= 8
-19: X=0.53679041 Y=0.27239128 Z=0.18708566
-19: X=0.96320959 Y=0.72760872 Z=0.68708566
-19: X=0.46320959 Y=0.77239128 Z=0.31291434
H NPT= 781 R0=.000100000 RMT= 0.60000 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 -20: X=0.95318075 Y=0.04798451 Z=0.72624223
MULT= 4 ISPLIT= 8
-20: X=0.45318075 Y=0.45201549 Z=0.27375777
-20: X=0.04681925 Y=0.54798451 Z=0.77375777
-20: X=0.54681925 Y=0.95201549 Z=0.22624223
H NPT= 781 R0=.000100000 RMT= 0.60000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
4 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.50000000
0-1 0 0.00000002
0 0 1 0.50000000
2
-1 0 0 0.00000000
0 1 0 0.50000000
0 0-1 0.50000002
3
1 0 0 0.50000000
0-1 0 0.50000004
0 0-1 0.00000003
4
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