<div dir="ltr"><br><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">mitra narimani</b> <span dir="ltr"><<a href="mailto:m.narimani84@gmail.com">m.narimani84@gmail.com</a>></span><br>Date: 2016-04-13 13:02 GMT+04:30<br>Subject: Fwd: Error in lapwdm in GGA+U approach<br>To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br><br><br><br><div class="gmail_quote"><span>---------- Forwarded message ----------<br><br></span><div class="gmail_quote"><div class="gmail_quote"><span><span>Subject: Error in lapwdm in GGA+U approach<br>To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a></span></span><div><div><br><div dir="rtl"><div><div class="h5"><div dir="ltr"> <span>and my first case.struct is:</span></div><div dir="ltr"><span lang=""><p dir="LTR" align="JUSTIFY">ScPdBi </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">P LATTICE,NONEQUIV.ATOMS: 15215_P-43m </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">MODE OF CALC=RELA unit=bohr </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 24.677566 24.677566 24.677566 90.000000 90.000000 90.000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">ATOM -1: X=0.25049013 Y=0.25049013 Z=0.00001196 </p><p dir="LTR" align="JUSTIFY">MULT=12 ISPLIT= 8 </p><p dir="LTR" align="JUSTIFY">-1: X=0.25049013 Y=0.74950987 Z=0.99998804 </p><p dir="LTR" align="JUSTIFY">-1: X=0.00001196 Y=0.25049013 Z=0.25049013 </p><p dir="LTR" align="JUSTIFY">-1: X=0.74950987 Y=0.74950987 Z=0.00001196 </p><p dir="LTR" align="JUSTIFY">-1: X=0.25049013 Y=0.99998804 Z=0.74950987 </p><p dir="LTR" align="JUSTIFY">-1: X=0.74950987 Y=0.25049013 Z=0.99998804 </p><p dir="LTR" align="JUSTIFY">-1: X=0.99998804 Y=0.74950987 Z=0.25049013 </p><p dir="LTR" align="JUSTIFY">-1: X=0.74950987 Y=0.00001196 Z=0.74950987 </p><p dir="LTR" align="JUSTIFY">-1: X=0.00001196 Y=0.74950987 Z=0.74950987 </p><p dir="LTR" align="JUSTIFY">-1: X=0.74950987 Y=0.99998804 Z=0.25049013 </p><p dir="LTR" align="JUSTIFY">-1: X=0.99998804 Y=0.25049013 Z=0.74950987 </p><p dir="LTR" align="JUSTIFY">-1: X=0.25049013 Y=0.00001196 Z=0.25049013 </p><p dir="LTR" align="JUSTIFY">Sc1 NPT= 781 R0=0.00005000 RMT= 2.4000 Z: 21.0 </p><p dir="LTR" align="JUSTIFY">LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 </p><p dir="LTR" align="JUSTIFY">0.0000000-0.7071068 0.7071068 </p><p dir="LTR" align="JUSTIFY">-1.0000000 0.0000000 0.0000000 </p><p dir="LTR" align="JUSTIFY">ATOM -2: X=0.25017678 Y=0.25017678 Z=0.49996103 </p><p dir="LTR" align="JUSTIFY">MULT=12 ISPLIT= 8 </p><p dir="LTR" align="JUSTIFY">-2: X=0.25017678 Y=0.74982322 Z=0.50003897 </p><p dir="LTR" align="JUSTIFY">-2: X=0.49996103 Y=0.25017678 Z=0.25017678 </p><p dir="LTR" align="JUSTIFY">-2: X=0.74982322 Y=0.74982322 Z=0.49996103 </p><p dir="LTR" align="JUSTIFY">-2: X=0.25017678 Y=0.50003897 Z=0.74982322 </p><p dir="LTR" align="JUSTIFY">-2: X=0.74982322 Y=0.25017678 Z=0.50003897 </p><p dir="LTR" align="JUSTIFY">-2: X=0.50003897 Y=0.74982322 Z=0.25017678 </p><p dir="LTR" align="JUSTIFY">-2: X=0.74982322 Y=0.49996103 Z=0.74982322 </p><p dir="LTR" align="JUSTIFY">-2: X=0.49996103 Y=0.74982322 Z=0.74982322 </p><p dir="LTR" align="JUSTIFY">-2: X=0.74982322 Y=0.50003897 Z=0.25017678 </p><p dir="LTR" align="JUSTIFY">-2: X=0.50003897 Y=0.25017678 Z=0.74982322 </p><p dir="LTR" align="JUSTIFY">-2: X=0.25017678 Y=0.49996103 Z=0.25017678 </p><p dir="LTR" align="JUSTIFY">Sc2 NPT= 781 R0=0.00005000 RMT= 2.4000 Z: 21.0 </p><p dir="LTR" align="JUSTIFY">LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 </p><p dir="LTR" align="JUSTIFY">0.0000000-0.7071068 0.7071068 </p><p dir="LTR" align="JUSTIFY">-1.0000000 0.0000000 0.0000000 </p><p dir="LTR" align="JUSTIFY">ATOM 3: X=0.00000000 Y=0.00000000 Z=0.00000000 </p><p dir="LTR" align="JUSTIFY">MULT= 1 ISPLIT= 2 </p><p dir="LTR" align="JUSTIFY">Np1 NPT= 781 R0=0.00000500 RMT= 2.4000 Z: 93.0 </p><p dir="LTR" align="JUSTIFY">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 </p><p dir="LTR" align="JUSTIFY">0.0000000 1.0000000 0.0000000 </p><p dir="LTR" align="JUSTIFY">0.0000000 0.0000000 1.0000000 </p><p dir="LTR" align="JUSTIFY">ATOM -4: X=0.50000000 Y=0.00000000 Z=0.00000000 </p><p dir="LTR" align="JUSTIFY">MULT= 3 ISPLIT=-2 </p><p dir="LTR" align="JUSTIFY">-4: X=0.00000000 Y=0.50000000 Z=0.00000000 </p><p dir="LTR" align="JUSTIFY">-4: X=0.00000000 Y=0.00000000 Z=0.50000000 </p><p dir="LTR" align="JUSTIFY">Sc3 NPT= 781 R0=0.00005000 RMT= 2.4000 Z: 21.0 </p><p dir="LTR" align="JUSTIFY">LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 </p><p dir="LTR" align="JUSTIFY">1.0000000 0.0000000 0.0000000 </p><p dir="LTR" align="JUSTIFY">0.0000000 1.0000000 0.0000000 </p><p dir="LTR" align="JUSTIFY">ATOM -5: X=0.50000000 Y=0.50000000 Z=0.00000000 </p><p dir="LTR" align="JUSTIFY">MULT= 3 ISPLIT=-2 </p><p dir="LTR" align="JUSTIFY">-5: X=0.00000000 Y=0.50000000 Z=0.50000000 </p><p dir="LTR" align="JUSTIFY">-5: X=0.50000000 Y=0.00000000 Z=0.50000000 </p><p dir="LTR" align="JUSTIFY">Sc4 NPT= 781 R0=0.00005000 RMT= 2.4000 Z: 21.0 </p><p dir="LTR" align="JUSTIFY">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 </p><p dir="LTR" align="JUSTIFY">0.0000000 1.0000000 0.0000000 </p><p dir="LTR" align="JUSTIFY">0.0000000 0.0000000 1.0000000 </p><p dir="LTR" align="JUSTIFY">ATOM 6: X=0.50000000 Y=0.50000000 Z=0.50000000 </p><p dir="LTR" align="JUSTIFY">MULT= 1 ISPLIT= 2 </p><p dir="LTR" align="JUSTIFY">Sc5 NPT= 781 R0=0.00005000 RMT= 2.4000 Z: 21.0 </p><p dir="LTR" align="JUSTIFY">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 </p><p dir="LTR" align="JUSTIFY">0.0000000 1.0000000 0.0000000 </p><p dir="LTR" align="JUSTIFY">0.0000000 0.0000000 1.0000000 </p><p dir="LTR" align="JUSTIFY">ATOM -7: X=0.12735914 Y=0.12735914 Z=0.87264086 </p><p dir="LTR" align="JUSTIFY">MULT= 4 ISPLIT= 4 </p><p dir="LTR" align="JUSTIFY">-7: X=0.12735914 Y=0.87264086 Z=0.12735914 </p><p dir="LTR" align="JUSTIFY">-7: X=0.87264086 Y=0.12735914 Z=0.12735914 </p><p dir="LTR" align="JUSTIFY">-7: X=0.87264086 Y=0.87264086 Z=0.87264086 </p><p dir="LTR" align="JUSTIFY">Pd1 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0 </p><p dir="LTR" align="JUSTIFY">LOCAL ROT MATRIX: -0.4082483-0.7071068 0.5773503 </p><p dir="LTR" align="JUSTIFY">-0.4082483 0.7071068 0.5773503 </p><p dir="LTR" align="JUSTIFY">-0.8164966 0.0000000-0.5773503 </p><p dir="LTR" align="JUSTIFY">ATOM -8: X=0.62465556 Y=0.12525350 Z=0.87474650 </p><p dir="LTR" align="JUSTIFY">MULT=12 ISPLIT= 8 </p><p dir="LTR" align="JUSTIFY">-8: X=0.12525350 Y=0.37534444 Z=0.12525350 </p><p dir="LTR" align="JUSTIFY">-8: X=0.62465556 Y=0.87474650 Z=0.12525350 </p><p dir="LTR" align="JUSTIFY">-8: X=0.87474650 Y=0.62465556 Z=0.12525350 </p><p dir="LTR" align="JUSTIFY">-8: X=0.37534444 Y=0.87474650 Z=0.87474650 </p><p dir="LTR" align="JUSTIFY">-8: X=0.87474650 Y=0.37534444 Z=0.87474650 </p><p dir="LTR" align="JUSTIFY">-8: X=0.37534444 Y=0.12525350 Z=0.12525350 </p><p dir="LTR" align="JUSTIFY">-8: X=0.12525350 Y=0.62465556 Z=0.87474650 </p><p dir="LTR" align="JUSTIFY">-8: X=0.12525350 Y=0.12525350 Z=0.37534444 </p><p dir="LTR" align="JUSTIFY">-8: X=0.12525350 Y=0.87474650 Z=0.62465556 </p><p dir="LTR" align="JUSTIFY">-8: X=0.87474650 Y=0.87474650 Z=0.37534444 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -8: X=0.87474650 Y=0.12525350 Z=0.62465556 </p><p dir="LTR" align="JUSTIFY">Pd2 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0 </p><p dir="LTR" align="JUSTIFY">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 </p><p dir="LTR" align="JUSTIFY">0.0000000 0.7071068 0.7071068 </p><p dir="LTR" align="JUSTIFY">0.0000000-0.7071068 0.7071068 </p><p dir="LTR" align="JUSTIFY">ATOM -9: X=0.62459228 Y=0.62459228 Z=0.87504502 </p><p dir="LTR" align="JUSTIFY">MULT=12 ISPLIT= 8 </p><p dir="LTR" align="JUSTIFY">-9: X=0.62459228 Y=0.37540772 Z=0.12495498 </p><p dir="LTR" align="JUSTIFY">-9: X=0.87504502 Y=0.62459228 Z=0.62459228 </p><p dir="LTR" align="JUSTIFY">-9: X=0.37540772 Y=0.37540772 Z=0.87504502 </p><p dir="LTR" align="JUSTIFY">-9: X=0.62459228 Y=0.12495498 Z=0.37540772 </p><p dir="LTR" align="JUSTIFY">-9: X=0.37540772 Y=0.62459228 Z=0.12495498 -9: X=0.12495498 Y=0.37540772 Z=0.62459228 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -9: X=0.37540772 Y=0.87504502 Z=0.37540772 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -9: X=0.87504502 Y=0.37540772 Z=0.37540772 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -9: X=0.37540772 Y=0.12495498 Z=0.62459228 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -9: X=0.12495498 Y=0.62459228 Z=0.37540772 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -9: X=0.62459228 Y=0.87504502 Z=0.62459228 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">Pd3 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0.0000000-0.7071068 0.7071068 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -1.0000000 0.0000000 0.0000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">ATOM -10: X=0.62497918 Y=0.62497918 Z=0.37502082 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> MULT= 4 ISPLIT= 4 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -10: X=0.62497918 Y=0.37502082 Z=0.62497918 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -10: X=0.37502082 Y=0.62497918 Z=0.62497918 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -10: X=0.37502082 Y=0.37502082 Z=0.37502082 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">Pd4 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">LOCAL ROT MATRIX: -0.4082483-0.7071068 0.5773503 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -0.4082483 0.7071068 0.5773503 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -0.8164966 0.0000000-0.5773503 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">ATOM -11: X=0.00000000 Y=0.00000000 Z=0.74798767 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> MULT= 6 ISPLIT= 8 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -11: X=0.00000000 Y=0.00000000 Z=0.25201233 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -11: X=0.74798767 Y=0.00000000 Z=0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -11: X=0.00000000 Y=0.25201233 Z=0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -11: X=0.25201233 Y=0.00000000 Z=0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -11: X=0.00000000 Y=0.74798767 Z=0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">Bi1 NPT= 781 R0=0.00000500 RMT= 2.3000 Z: 83.0 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -0.7071068 0.7071068 0.0000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0.0000000 0.0000000 1.0000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">ATOM -12: X=0.50000000 Y=0.00000000 Z=0.74982783 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> MULT=12 ISPLIT= 8 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -12: X=0.00000000 Y=0.50000000 Z=0.25017217 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -12: X=0.50000000 Y=0.00000000 Z=0.25017217 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -12: X=0.74982783 Y=0.50000000 Z=0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -12: X=0.00000000 Y=0.50000000 Z=0.74982783 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -12: X=0.50000000 Y=0.25017217 Z=0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -12: X=0.25017217 Y=0.50000000 Z=0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -12: X=0.50000000 Y=0.74982783 Z=0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -12: X=0.25017217 Y=0.00000000 Z=0.50000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -12: X=0.00000000 Y=0.74982783 Z=0.50000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -12: X=0.74982783 Y=0.00000000 Z=0.50000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -12: X=0.00000000 Y=0.25017217 Z=0.50000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">Bi2 NPT= 781 R0=0.00000500 RMT= 2.3000 Z: 83.0 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0.0000000 1.0000000 0.0000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0.0000000 0.0000000 1.0000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">ATOM -13: X=0.50000000 Y=0.50000000 Z=0.74988395 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> MULT= 6 ISPLIT= 8 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -13: X=0.50000000 Y=0.50000000 Z=0.25011605 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -13: X=0.74988395 Y=0.50000000 Z=0.50000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -13: X=0.50000000 Y=0.25011605 Z=0.50000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -13: X=0.25011605 Y=0.50000000 Z=0.50000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -13: X=0.50000000 Y=0.74988395 Z=0.50000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">Bi3 NPT= 781 R0=0.00000500 RMT= 2.3000 Z: 83.0 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -0.7071068 0.7071068 0.0000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0.0000000 0.0000000 1.0000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">ATOM -14: X=0.25145098 Y=0.25145098 Z=0.74854902 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> MULT= 4 ISPLIT= 4 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -14: X=0.25145098 Y=0.74854902 Z=0.25145098 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -14: X=0.74854902 Y=0.25145098 Z=0.25145098 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -14: X=0.74854902 Y=0.74854902 Z=0.74854902 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">Bi4 NPT= 781 R0=0.00000500 RMT= 2.3000 Z: 83.0 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">LOCAL ROT MATRIX: -0.4082483-0.7071068 0.5773503 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -0.4082483 0.7071068 0.5773503 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -0.8164966 0.0000000-0.5773503 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">ATOM -15: X=0.75002968 Y=0.24997032 Z=0.75002968 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> MULT= 4 ISPLIT= 4 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -15: X=0.24997032 Y=0.24997032 Z=0.24997032 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -15: X=0.75002968 Y=0.75002968 Z=0.24997032 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -15: X=0.24997032 Y=0.75002968 Z=0.75002968 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">Bi5 NPT= 781 R0=0.00000500 RMT= 2.3000 Z: 83.0 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">LOCAL ROT MATRIX: 0.4082483 0.7071068 0.5773503 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -0.4082483 0.7071068-0.5773503 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> -0.8164966 0.0000000 0.5773503 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 24 NUMBER OF SYMMETRY OPERATIONS </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0 1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 1 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">-1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0-1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0 1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 2 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">-1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0-1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 3 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0-1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0-1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 4 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0 1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 5 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0 1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">-1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0-1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 6 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0-1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">-1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 7 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0-1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0-1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 8 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0 1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 9 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0-1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0 1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">-1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 10 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0-1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">-1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 11 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0-1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0-1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 12 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0 1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 13 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0-1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">-1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0 1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 14 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">-1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0-1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 15 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0-1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0-1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 16 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0 1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 17 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">-1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0 1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0-1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 18 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">-1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0-1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 19 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0-1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0-1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 20 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0 1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 21 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0 1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0-1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">-1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 22 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0-1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY">-1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 23 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0 0-1 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 0-1 0 0.00000000 </p><p dir="LTR" align="JUSTIFY"></p><p dir="LTR" align="JUSTIFY"> 1 0 0 0.00000000 </p><p dir="LTR" align="JUSTIFY">24</p></span><span lang=""><span></span></span></div></div></div><p dir="LTR" align="JUSTIFY"> <span lang="">Thank you very much</span></p><p></p></div>
</div></div></div></div></div></div></div>