---------- Forwarded message ---------- From: mitra narimani <m.nariman...@gmail.com> Date: 2016-04-13 13:02 GMT+04:30 Subject: Fwd: Error in lapwdm in GGA+U approach To: wien@zeus.theochem.tuwien.ac.at
---------- Forwarded message ---------- 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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