[Wien] Fwd: Error in lapwdm in GGA+U approach
mitra narimani
m.narimani84 at gmail.com
Wed Apr 13 10:32:29 CEST 2016
---------- Forwarded message ----------
From: mitra narimani <m.narimani84 at gmail.com>
Date: 2016-04-13 12:54 GMT+04:30
Subject: Fwd: Error in lapwdm in GGA+U approach
To: wien at zeus.theochem.tuwien.ac.at
Subject: Error in lapwdm in GGA+U approach
To: wien at zeus.theochem.tuwien.ac.at
and my first case.struct is:
ScPdBi
P LATTICE,NONEQUIV.ATOMS: 15215_P-43m
MODE OF CALC=RELA unit=bohr
24.677566 24.677566 24.677566 90.000000 90.000000 90.000000
ATOM -1: X=0.25049013 Y=0.25049013 Z=0.00001196
MULT=12 ISPLIT= 8
-1: X=0.25049013 Y=0.74950987 Z=0.99998804
-1: X=0.00001196 Y=0.25049013 Z=0.25049013
-1: X=0.74950987 Y=0.74950987 Z=0.00001196
-1: X=0.25049013 Y=0.99998804 Z=0.74950987
-1: X=0.74950987 Y=0.25049013 Z=0.99998804
-1: X=0.99998804 Y=0.74950987 Z=0.25049013
-1: X=0.74950987 Y=0.00001196 Z=0.74950987
-1: X=0.00001196 Y=0.74950987 Z=0.74950987
-1: X=0.74950987 Y=0.99998804 Z=0.25049013
-1: X=0.99998804 Y=0.25049013 Z=0.74950987
-1: X=0.25049013 Y=0.00001196 Z=0.25049013
Sc1 NPT= 781 R0=0.00005000 RMT= 2.4000 Z: 21.0
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -2: X=0.25017678 Y=0.25017678 Z=0.49996103
MULT=12 ISPLIT= 8
-2: X=0.25017678 Y=0.74982322 Z=0.50003897
-2: X=0.49996103 Y=0.25017678 Z=0.25017678
-2: X=0.74982322 Y=0.74982322 Z=0.49996103
-2: X=0.25017678 Y=0.50003897 Z=0.74982322
-2: X=0.74982322 Y=0.25017678 Z=0.50003897
-2: X=0.50003897 Y=0.74982322 Z=0.25017678
-2: X=0.74982322 Y=0.49996103 Z=0.74982322
-2: X=0.49996103 Y=0.74982322 Z=0.74982322
-2: X=0.74982322 Y=0.50003897 Z=0.25017678
-2: X=0.50003897 Y=0.25017678 Z=0.74982322
-2: X=0.25017678 Y=0.49996103 Z=0.25017678
Sc2 NPT= 781 R0=0.00005000 RMT= 2.4000 Z: 21.0
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM 3: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Np1 NPT= 781 R0=0.00000500 RMT= 2.4000 Z: 93.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 3 ISPLIT=-2
-4: X=0.00000000 Y=0.50000000 Z=0.00000000
-4: X=0.00000000 Y=0.00000000 Z=0.50000000
Sc3 NPT= 781 R0=0.00005000 RMT= 2.4000 Z: 21.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -5: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 3 ISPLIT=-2
-5: X=0.00000000 Y=0.50000000 Z=0.50000000
-5: X=0.50000000 Y=0.00000000 Z=0.50000000
Sc4 NPT= 781 R0=0.00005000 RMT= 2.4000 Z: 21.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 6: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 2
Sc5 NPT= 781 R0=0.00005000 RMT= 2.4000 Z: 21.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.12735914 Y=0.12735914 Z=0.87264086
MULT= 4 ISPLIT= 4
-7: X=0.12735914 Y=0.87264086 Z=0.12735914
-7: X=0.87264086 Y=0.12735914 Z=0.12735914
-7: X=0.87264086 Y=0.87264086 Z=0.87264086
Pd1 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: -0.4082483-0.7071068 0.5773503
-0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000-0.5773503
ATOM -8: X=0.62465556 Y=0.12525350 Z=0.87474650
MULT=12 ISPLIT= 8
-8: X=0.12525350 Y=0.37534444 Z=0.12525350
-8: X=0.62465556 Y=0.87474650 Z=0.12525350
-8: X=0.87474650 Y=0.62465556 Z=0.12525350
-8: X=0.37534444 Y=0.87474650 Z=0.87474650
-8: X=0.87474650 Y=0.37534444 Z=0.87474650
-8: X=0.37534444 Y=0.12525350 Z=0.12525350
-8: X=0.12525350 Y=0.62465556 Z=0.87474650
-8: X=0.12525350 Y=0.12525350 Z=0.37534444
-8: X=0.12525350 Y=0.87474650 Z=0.62465556
-8: X=0.87474650 Y=0.87474650 Z=0.37534444
-8: X=0.87474650 Y=0.12525350 Z=0.62465556
Pd2 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 0.7071068 0.7071068
0.0000000-0.7071068 0.7071068
ATOM -9: X=0.62459228 Y=0.62459228 Z=0.87504502
MULT=12 ISPLIT= 8
-9: X=0.62459228 Y=0.37540772 Z=0.12495498
-9: X=0.87504502 Y=0.62459228 Z=0.62459228
-9: X=0.37540772 Y=0.37540772 Z=0.87504502
-9: X=0.62459228 Y=0.12495498 Z=0.37540772
-9: X=0.37540772 Y=0.62459228 Z=0.12495498 -9: X=0.12495498 Y=0.37540772
Z=0.62459228
-9: X=0.37540772 Y=0.87504502 Z=0.37540772
-9: X=0.87504502 Y=0.37540772 Z=0.37540772
-9: X=0.37540772 Y=0.12495498 Z=0.62459228
-9: X=0.12495498 Y=0.62459228 Z=0.37540772
-9: X=0.62459228 Y=0.87504502 Z=0.62459228
Pd3 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -10: X=0.62497918 Y=0.62497918 Z=0.37502082
MULT= 4 ISPLIT= 4
-10: X=0.62497918 Y=0.37502082 Z=0.62497918
-10: X=0.37502082 Y=0.62497918 Z=0.62497918
-10: X=0.37502082 Y=0.37502082 Z=0.37502082
Pd4 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: -0.4082483-0.7071068 0.5773503
-0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000-0.5773503
ATOM -11: X=0.00000000 Y=0.00000000 Z=0.74798767
MULT= 6 ISPLIT= 8
-11: X=0.00000000 Y=0.00000000 Z=0.25201233
-11: X=0.74798767 Y=0.00000000 Z=0.00000000
-11: X=0.00000000 Y=0.25201233 Z=0.00000000
-11: X=0.25201233 Y=0.00000000 Z=0.00000000
-11: X=0.00000000 Y=0.74798767 Z=0.00000000
Bi1 NPT= 781 R0=0.00000500 RMT= 2.3000 Z: 83.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.50000000 Y=0.00000000 Z=0.74982783
MULT=12 ISPLIT= 8
-12: X=0.00000000 Y=0.50000000 Z=0.25017217
-12: X=0.50000000 Y=0.00000000 Z=0.25017217
-12: X=0.74982783 Y=0.50000000 Z=0.00000000
-12: X=0.00000000 Y=0.50000000 Z=0.74982783
-12: X=0.50000000 Y=0.25017217 Z=0.00000000
-12: X=0.25017217 Y=0.50000000 Z=0.00000000
-12: X=0.50000000 Y=0.74982783 Z=0.00000000
-12: X=0.25017217 Y=0.00000000 Z=0.50000000
-12: X=0.00000000 Y=0.74982783 Z=0.50000000
-12: X=0.74982783 Y=0.00000000 Z=0.50000000
-12: X=0.00000000 Y=0.25017217 Z=0.50000000
Bi2 NPT= 781 R0=0.00000500 RMT= 2.3000 Z: 83.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.50000000 Y=0.50000000 Z=0.74988395
MULT= 6 ISPLIT= 8
-13: X=0.50000000 Y=0.50000000 Z=0.25011605
-13: X=0.74988395 Y=0.50000000 Z=0.50000000
-13: X=0.50000000 Y=0.25011605 Z=0.50000000
-13: X=0.25011605 Y=0.50000000 Z=0.50000000
-13: X=0.50000000 Y=0.74988395 Z=0.50000000
Bi3 NPT= 781 R0=0.00000500 RMT= 2.3000 Z: 83.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.25145098 Y=0.25145098 Z=0.74854902
MULT= 4 ISPLIT= 4
-14: X=0.25145098 Y=0.74854902 Z=0.25145098
-14: X=0.74854902 Y=0.25145098 Z=0.25145098
-14: X=0.74854902 Y=0.74854902 Z=0.74854902
Bi4 NPT= 781 R0=0.00000500 RMT= 2.3000 Z: 83.0
LOCAL ROT MATRIX: -0.4082483-0.7071068 0.5773503
-0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000-0.5773503
ATOM -15: X=0.75002968 Y=0.24997032 Z=0.75002968
MULT= 4 ISPLIT= 4
-15: X=0.24997032 Y=0.24997032 Z=0.24997032
-15: X=0.75002968 Y=0.75002968 Z=0.24997032
-15: X=0.24997032 Y=0.75002968 Z=0.75002968
Bi5 NPT= 781 R0=0.00000500 RMT= 2.3000 Z: 83.0
LOCAL ROT MATRIX: 0.4082483 0.7071068 0.5773503
-0.4082483 0.7071068-0.5773503
-0.8164966 0.0000000 0.5773503
24 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
3
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
4
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
5
0 0 1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
6
0 0-1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
7
0 0-1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
8
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
9
0-1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
10
0 1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
11
0-1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
12
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
13
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
14
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
15
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
16
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
17
-1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
18
-1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
19
1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
20
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
21
0 0 1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
22
0 0-1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
23
0 0-1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
24
Thank you very much
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