[Wien] nnn error in lapw1
EB Lombardi
lombaeb at science.unisa.ac.za
Thu Sep 30 15:46:35 CEST 2004
Dear Wien users
I recently reran a Wien2k_01 calculation using Wien2k_04 (after using
100atomfix). In Wien2k_01 the calculation ran fine, however using
Wien2k_04, lapw1c crashes immediately with the following error message
'NN' - nnn too small
This occurs both for wien2k compiled using ifc70 / mkl60 as well as when
using the executables on the wien website.
nnn is by default set to 5000 in both versions of Wien2k; doubling the
value of nnn in wien2k_04 did not resolve this problem.
It is also not limited to the current cluster (attached below) but also
occurs for other similar 64 atom clusters.
Any comments would be appreciated.
Thank you in advance
Best regards
E B Lombardi
---------
N in diamond 64 (2x2x2 fcc) with wien2k
P 20
RELA
13.206546 13.206546 13.206546 90.000000 90.000000 90.000000
ATOM -1: X= 0.0000000 Y= 0.0000000 Z= 0.0000000
MULT= 1 ISPLIT= 4
C NPT= 781 R0=.000100000 RMT= 1.38000 Z: 6.00000
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
ATOM -2: X= 0.0002972 Y= 0.4998519 Z= 0.0002972
MULT= 3 ISPLIT= 8
-2: X= 0.4998519 Y= 0.0002972 Z= 0.0002972
-2: X= 0.0002972 Y= 0.0002972 Z= 0.4998519
C NPT= 781 R0=.000100000 RMT= 1.38000 Z: 6.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
1.0000000 0.0000000 0.0000000
0.0000000-0.7071068 0.7071068
ATOM -3: X= 0.2500000 Y= 0.2500000 Z= 0.0000000
MULT= 3 ISPLIT= 8
-3: X= 0.0000000 Y= 0.2500000 Z= 0.2500000
-3: X= 0.2500000 Y= 0.0000000 Z= 0.2500000
C NPT= 781 R0=.000100000 RMT= 1.38000 Z: 6.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -4: X= 0.2505269 Y= 0.7499434 Z= 0.9992146
MULT= 6 ISPLIT= 8
-4: X= 0.7499434 Y= 0.2505269 Z= 0.9992146
-4: X= 0.9992146 Y= 0.7499434 Z= 0.2505269
-4: X= 0.7499434 Y= 0.9992146 Z= 0.2505269
-4: X= 0.9992146 Y= 0.2505269 Z= 0.7499434
-4: X= 0.2505269 Y= 0.9992146 Z= 0.7499434
C NPT= 781 R0=.000100000 RMT= 1.38000 Z: 6.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X= 0.4999860 Y= 0.4999860 Z= 0.9997963
MULT= 3 ISPLIT= 8
-5: X= 0.9997963 Y= 0.4999860 Z= 0.4999860
-5: X= 0.4999860 Y= 0.9997963 Z= 0.4999860
C NPT= 781 R0=.000100000 RMT= 1.38000 Z: 6.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -6: X= 0.7503414 Y= 0.7503414 Z= 0.0010193
MULT= 3 ISPLIT= 8
-6: X= 0.0010193 Y= 0.7503414 Z= 0.7503414
-6: X= 0.7503414 Y= 0.0010193 Z= 0.7503414
C NPT= 781 R0=.000100000 RMT= 1.38000 Z: 6.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -7: X= 0.1250000 Y= 0.1250000 Z= 0.1250000
MULT= 1 ISPLIT= 4
C NPT= 781 R0=.000100000 RMT= 1.38000 Z: 6.00000
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
ATOM -8: X= 0.1239326 Y= 0.6244593 Z= 0.1239326
MULT= 3 ISPLIT= 8
-8: X= 0.6244593 Y= 0.1239326 Z= 0.1239326
-8: X= 0.1239326 Y= 0.1239326 Z= 0.6244593
C NPT= 781 R0=.000100000 RMT= 1.38000 Z: 6.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
1.0000000 0.0000000 0.0000000
0.0000000-0.7071068 0.7071068
ATOM -9: X= 0.3750000 Y= 0.3750000 Z= 0.1250000
MULT= 3 ISPLIT= 8
-9: X= 0.1250000 Y= 0.3750000 Z= 0.3750000
-9: X= 0.3750000 Y= 0.1250000 Z= 0.3750000
C NPT= 781 R0=.000100000 RMT= 1.38000 Z: 6.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -10: X= 0.3750000 Y= 0.8750000 Z= 0.1250000
MULT= 6 ISPLIT= 8
-10: X= 0.8750000 Y= 0.3750000 Z= 0.1250000
-10: X= 0.1250000 Y= 0.8750000 Z= 0.3750000
-10: X= 0.8750000 Y= 0.1250000 Z= 0.3750000
-10: X= 0.1250000 Y= 0.3750000 Z= 0.8750000
-10: X= 0.3750000 Y= 0.1250000 Z= 0.8750000
C NPT= 781 R0=.000100000 RMT= 1.38000 Z: 6.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X= 0.6250000 Y= 0.6250000 Z= 0.1250000
MULT= 3 ISPLIT= 8
-11: X= 0.1250000 Y= 0.6250000 Z= 0.6250000
-11: X= 0.6250000 Y= 0.1250000 Z= 0.6250000
C NPT= 781 R0=.000100000 RMT= 1.38000 Z: 6.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -12: X= 0.8750000 Y= 0.8750000 Z= 0.1250000
MULT= 3 ISPLIT= 8
-12: X= 0.1250000 Y= 0.8750000 Z= 0.8750000
-12: X= 0.8750000 Y= 0.1250000 Z= 0.8750000
C NPT= 781 R0=.000100000 RMT= 1.38000 Z: 6.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -13: X= 0.2476198 Y= 0.5001994 Z= 0.2476198
MULT= 3 ISPLIT= 8
-13: X= 0.5001994 Y= 0.2476198 Z= 0.2476198
-13: X= 0.2476198 Y= 0.2476198 Z= 0.5001994
C NPT= 781 R0=.000100000 RMT= 1.38000 Z: 6.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
1.0000000 0.0000000 0.0000000
0.0000000-0.7071068 0.7071068
ATOM -14: X= 0.4996969 Y= 0.7488829 Z= 0.2505596
MULT= 6 ISPLIT= 8
-14: X= 0.7488829 Y= 0.4996969 Z= 0.2505596
-14: X= 0.2505596 Y= 0.7488829 Z= 0.4996969
-14: X= 0.7488829 Y= 0.2505596 Z= 0.4996969
-14: X= 0.2505596 Y= 0.4996969 Z= 0.7488829
-14: X= 0.4996969 Y= 0.2505596 Z= 0.7488829
C NPT= 781 R0=.000100000 RMT= 1.38000 Z: 6.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X= 0.3727711 Y= 0.6227087 Z= 0.3727711
MULT= 3 ISPLIT= 8
-15: X= 0.6227087 Y= 0.3727711 Z= 0.3727711
-15: X= 0.3727711 Y= 0.3727711 Z= 0.6227087
C C NPT= 781 R0=.000100000 RMT= 1.37400 Z: 6.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
1.0000000 0.0000000 0.0000000
0.0000000-0.7071068 0.7071068
ATOM -16: X= 0.6242150 Y= 0.8734031 Z= 0.3767815
MULT= 6 ISPLIT= 8
-16: X= 0.8734031 Y= 0.6242150 Z= 0.3767815
-16: X= 0.3767815 Y= 0.8734031 Z= 0.6242150
-16: X= 0.8734031 Y= 0.3767815 Z= 0.6242150
-16: X= 0.3767815 Y= 0.6242150 Z= 0.8734031
-16: X= 0.6242150 Y= 0.3767815 Z= 0.8734031
C NPT= 781 R0=.000100000 RMT= 1.38000 Z: 6.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -17: X= 0.4812210 Y= 0.4812210 Z= 0.4812210
MULT= 1 ISPLIT= 4
C Cunique NPT= 781 R0=.000100000 RMT= 1.33000 Z: 6.00000
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
ATOM -18: X= 0.7519928 Y= 0.7519928 Z= 0.5047782
MULT= 3 ISPLIT= 8
-18: X= 0.5047782 Y= 0.7519928 Z= 0.7519928
-18: X= 0.7519928 Y= 0.5047782 Z= 0.7519928
C N NPT= 781 R0=.000100000 RMT= 1.33000 Z: 6.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -19: X= 0.6413474 Y= 0.6413474 Z= 0.6413474
MULT= 1 ISPLIT= 4
N NPT= 781 R0=.000100000 RMT= 1.34000 Z: 7.00000
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
ATOM -20: X= 0.8771170 Y= 0.8771170 Z= 0.6254972
MULT= 3 ISPLIT= 8
-20: X= 0.6254972 Y= 0.8771170 Z= 0.8771170
-20: X= 0.8771170 Y= 0.6254972 Z= 0.8771170
C NPT= 781 R0=.000100000 RMT= 1.38000 Z: 6.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
6 NUMBER OF SYMMETRY OPERATIONS
0 0 10.00000000
0 1 00.00000000
1 0 00.00000000
1
0 1 00.00000000
0 0 10.00000000
1 0 00.00000000
2
0 0 10.00000000
1 0 00.00000000
0 1 00.00000000
3
0 1 00.00000000
1 0 00.00000000
0 0 10.00000000
4
1 0 00.00000000
0 0 10.00000000
0 1 00.00000000
5
1 0 00.00000000
0 1 00.00000000
0 0 10.00000000
6
------------
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