---------- Forwarded message ----------
From: mitra narimani <m.nariman...@gmail.com>
Date: 2016-04-13 12:54 GMT+04:30
Subject: Fwd: Error in lapwdm in GGA+U approach‏
To: ‫wien@zeus.theochem.tuwien.ac.at‬



Subject: Error in lapwdm in GGA+U approach‏
To: ‫wien@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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