Xtal Volume : 299.442582000000 Lattice Vectors: A : 5.31000000000000 5.31000000000000 0.000000000000000 B : 0.000000000000000 5.31000000000000 5.31000000000000 C : 5.31000000000000 0.000000000000000 5.31000000000000 # Starting SCF on date 06/22/2005, 14:49:30.880 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # Br1 Br 0.0000000E+00 0.0000000E+00 0.0000000E+00 # Na1 Na 5.3100000E+00 5.3100000E+00 5.3100000E+00 # SCF results generated on date 06/22/2005, 14:53:29.877 RelaxElectrons: Converged in 10 iterations with a final Energy error of 5.458201030705823E-006 RelaxElectrons: Cohesive Energy: 0.492675759919507 RelaxElectrons: # iterations : 10 / 20 RelaxElectrons: Tolerance : 5.458201030705823E-006 / 1.000000000000000E-005 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 5 15 * -4.62318998663049 * 6.250000000000000E-002 * 1 T 16 * -4.62318998663018 * 6.250000000000000E-002 * 1 T 17 * -4.62292934724742 * 6.250000000000000E-002 * 1 T 32 * -4.62292922426867 * 6.250000000000000E-002 * 1 T 33 * -4.62292922426850 * 6.250000000000000E-002 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 1 34 * -3.76596528256267 * 6.250000000000000E-002 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 3 49 * -1.76183125858013 * 6.250000000000000E-002 * 1 T 50 * -1.76140234653875 * 6.250000000000000E-002 * 1 T 51 * -1.76140234653868 * 6.250000000000000E-002 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 1 66 * -1.12936471481727 * 6.250000000000000E-002 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 3 67 * -0.239909904515246 * 6.250000000000000E-002 * 1 T 68 * -0.201113358402168 * 6.250000000000000E-002 * 1 T 83 * -0.201113358402166 * 6.250000000000000E-002 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 5 18 * -4.62318983428750 * 0.187500000000000 * 2 T 19 * -4.62318951577875 * 0.187500000000000 * 2 T 20 * -4.62292841657589 * 0.187500000000000 * 2 T 21 * -4.62292773774086 * 0.187500000000000 * 2 T 22 * -4.62292726253705 * 0.187500000000000 * 2 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 1 23 * -3.76591817587196 * 0.187500000000000 * 2 T Energies for cluster 8 (DiskRec, Energy, Occ, Kpnt) * Size: 3 24 * -1.76316558705962 * 0.187500000000000 * 2 T 25 * -1.76175180244717 * 0.187500000000000 * 2 T 26 * -1.76132778893349 * 0.187500000000000 * 2 T Energies for cluster 9 (DiskRec, Energy, Occ, Kpnt) * Size: 1 27 * -1.10747128539808 * 0.187500000000000 * 2 T Energies for cluster 10 (DiskRec, Energy, Occ, Kpnt) * Size: 1 28 * -0.341612097452630 * 0.187500000000000 * 2 T Energies for cluster 11 (DiskRec, Energy, Occ, Kpnt) * Size: 2 29 * -0.242303391905242 * 0.187500000000000 * 2 T 30 * -0.215170825164777 * 0.187500000000000 * 2 T Energies for cluster 12 (DiskRec, Energy, Occ, Kpnt) * Size: 5 31 * -4.62318984262166 * 0.187500000000000 * 3 T 35 * -4.62318918967514 * 0.187500000000000 * 3 T 36 * -4.62292780651403 * 0.187500000000000 * 3 T 37 * -4.62292668899199 * 0.187500000000000 * 3 T 38 * -4.62292626830689 * 0.187500000000000 * 3 T Energies for cluster 13 (DiskRec, Energy, Occ, Kpnt) * Size: 1 39 * -3.76589001113329 * 0.187500000000000 * 3 T Energies for cluster 14 (DiskRec, Energy, Occ, Kpnt) * Size: 3 40 * -1.76402399212279 * 0.187500000000000 * 3 T 41 * -1.76162214909812 * 0.187500000000000 * 3 T 42 * -1.76151279942880 * 0.187500000000000 * 3 T Energies for cluster 15 (DiskRec, Energy, Occ, Kpnt) * Size: 1 43 * -1.09370522464073 * 0.187500000000000 * 3 T Energies for cluster 16 (DiskRec, Energy, Occ, Kpnt) * Size: 1 44 * -0.392218304799806 * 0.187500000000000 * 3 T Energies for cluster 17 (DiskRec, Energy, Occ, Kpnt) * Size: 2 45 * -0.248465088585735 * 0.187500000000000 * 3 T 46 * -0.232873374469821 * 0.187500000000000 * 3 T Energies for cluster 18 (DiskRec, Energy, Occ, Kpnt) * Size: 5 47 * -4.62319025030533 * 0.187500000000000 * 4 T 48 * -4.62318933740929 * 0.187500000000000 * 4 T 52 * -4.62292963947460 * 0.187500000000000 * 4 T 53 * -4.62292784276825 * 0.187500000000000 * 4 T 54 * -4.62292777675702 * 0.187500000000000 * 4 T Energies for cluster 19 (DiskRec, Energy, Occ, Kpnt) * Size: 1 55 * -3.76593766757419 * 0.187500000000000 * 4 T Energies for cluster 20 (DiskRec, Energy, Occ, Kpnt) * Size: 3 56 * -1.76249182282599 * 0.187500000000000 * 4 T 57 * -1.76158783359593 * 0.187500000000000 * 4 T 58 * -1.76149200088168 * 0.187500000000000 * 4 T Energies for cluster 21 (DiskRec, Energy, Occ, Kpnt) * Size: 1 59 * -1.11705676708035 * 0.187500000000000 * 4 T Energies for cluster 22 (DiskRec, Energy, Occ, Kpnt) * Size: 1 60 * -0.299688637792452 * 0.187500000000000 * 4 T Energies for cluster 23 (DiskRec, Energy, Occ, Kpnt) * Size: 2 61 * -0.219985375158424 * 0.187500000000000 * 4 T 62 * -0.218931312674236 * 0.187500000000000 * 4 T Energies for cluster 24 (DiskRec, Energy, Occ, Kpnt) * Size: 5 63 * -4.62319096174185 * 0.187500000000000 * 5 T 64 * -4.62318841068192 * 0.187500000000000 * 5 T 65 * -4.62293007319535 * 0.187500000000000 * 5 T 69 * -4.62292579752800 * 0.187500000000000 * 5 T 70 * -4.62292572441985 * 0.187500000000000 * 5 T Energies for cluster 25 (DiskRec, Energy, Occ, Kpnt) * Size: 1 71 * -3.76589512504158 * 0.187500000000000 * 5 T Energies for cluster 26 (DiskRec, Energy, Occ, Kpnt) * Size: 3 72 * -1.76304186868864 * 0.187500000000000 * 5 T 73 * -1.76188119433324 * 0.187500000000000 * 5 T 74 * -1.76185774611911 * 0.187500000000000 * 5 T Energies for cluster 27 (DiskRec, Energy, Occ, Kpnt) * Size: 1 75 * -1.10045421341235 * 0.187500000000000 * 5 T Energies for cluster 28 (DiskRec, Energy, Occ, Kpnt) * Size: 1 76 * -0.348394304390960 * 0.187500000000000 * 5 T Energies for cluster 29 (DiskRec, Energy, Occ, Kpnt) * Size: 2 77 * -0.253349500917624 * 0.187500000000000 * 5 T 78 * -0.244024670610772 * 0.187500000000000 * 5 T Energies for cluster 30 (DiskRec, Energy, Occ, Kpnt) * Size: 5 79 * -4.62319085038774 * 0.375000000000000 * 6 T 80 * -4.62318833966026 * 0.375000000000000 * 6 T 81 * -4.62292861047576 * 0.375000000000000 * 6 T 82 * -4.62292609142644 * 0.375000000000000 * 6 T 84 * -4.62292429994265 * 0.375000000000000 * 6 T Energies for cluster 31 (DiskRec, Energy, Occ, Kpnt) * Size: 1 86 * -3.76586475278623 * 0.375000000000000 * 6 T Energies for cluster 32 (DiskRec, Energy, Occ, Kpnt) * Size: 3 87 * -1.76314483622786 * 0.375000000000000 * 6 T 88 * -1.76250344542965 * 0.375000000000000 * 6 T 89 * -1.76197462330114 * 0.375000000000000 * 6 T Energies for cluster 33 (DiskRec, Energy, Occ, Kpnt) * Size: 1 90 * -1.08798367807450 * 0.375000000000000 * 6 T Energies for cluster 34 (DiskRec, Energy, Occ, Kpnt) * Size: 3 91 * -0.353732357294935 * 0.375000000000000 * 6 T 92 * -0.309634649323924 * 0.375000000000000 * 6 T 93 * -0.263373601840900 * 0.375000000000000 * 6 T Energies for cluster 35 (DiskRec, Energy, Occ, Kpnt) * Size: 5 94 * -4.62319027641540 * 0.375000000000000 * 7 T 95 * -4.62318890022034 * 0.375000000000000 * 7 T 96 * -4.62292843451408 * 0.375000000000000 * 7 T 97 * -4.62292657054626 * 0.375000000000000 * 7 T 98 * -4.62292581331272 * 0.375000000000000 * 7 T Energies for cluster 36 (DiskRec, Energy, Occ, Kpnt) * Size: 1 99 * -3.76588812776930 * 0.375000000000000 * 7 T Energies for cluster 37 (DiskRec, Energy, Occ, Kpnt) * Size: 3 103 * -1.76345528536398 * 0.375000000000000 * 7 T 104 * -1.76206757725291 * 0.375000000000000 * 7 T 105 * -1.76157121459396 * 0.375000000000000 * 7 T Energies for cluster 38 (DiskRec, Energy, Occ, Kpnt) * Size: 1 106 * -1.09534975448277 * 0.375000000000000 * 7 T Energies for cluster 39 (DiskRec, Energy, Occ, Kpnt) * Size: 1 107 * -0.364214722597337 * 0.375000000000000 * 7 T Energies for cluster 40 (DiskRec, Energy, Occ, Kpnt) * Size: 2 108 * -0.275160413414409 * 0.375000000000000 * 7 T 109 * -0.237803559796112 * 0.375000000000000 * 7 T Energies for cluster 41 (DiskRec, Energy, Occ, Kpnt) * Size: 5 110 * -4.62319154983554 * 0.187500000000000 * 8 T 111 * -4.62318776362817 * 0.187500000000000 * 8 T 112 * -4.62293042238430 * 0.187500000000000 * 8 T 113 * -4.62292437261798 * 0.187500000000000 * 8 T 114 * -4.62292426535268 * 0.187500000000000 * 8 T Energies for cluster 42 (DiskRec, Energy, Occ, Kpnt) * Size: 1 115 * -3.76586314944344 * 0.187500000000000 * 8 T Energies for cluster 43 (DiskRec, Energy, Occ, Kpnt) * Size: 3 116 * -1.76321495697450 * 0.187500000000000 * 8 T 120 * -1.76228877755243 * 0.187500000000000 * 8 T 121 * -1.76205402963467 * 0.187500000000000 * 8 T Energies for cluster 44 (DiskRec, Energy, Occ, Kpnt) * Size: 1 122 * -1.08945102218506 * 0.187500000000000 * 8 T Energies for cluster 45 (DiskRec, Energy, Occ, Kpnt) * Size: 1 123 * -0.369027678662573 * 0.187500000000000 * 8 T Energies for cluster 46 (DiskRec, Energy, Occ, Kpnt) * Size: 2 124 * -0.279373253859446 * 0.187500000000000 * 8 T 125 * -0.259498990533928 * 0.187500000000000 * 8 T Energies for cluster 47 (DiskRec, Energy, Occ, Kpnt) * Size: 5 14 * -4.62318957323948 * 6.250000000000000E-002 * 9 T 126 * -4.62318957323918 * 6.250000000000000E-002 * 9 T 127 * -4.62292807431046 * 6.250000000000000E-002 * 9 T 128 * -4.62292712217265 * 6.250000000000000E-002 * 9 T 129 * -4.62292712217242 * 6.250000000000000E-002 * 9 T Energies for cluster 48 (DiskRec, Energy, Occ, Kpnt) * Size: 1 130 * -3.76590757624220 * 6.250000000000000E-002 * 9 T Energies for cluster 49 (DiskRec, Energy, Occ, Kpnt) * Size: 3 131 * -1.76385947468158 * 6.250000000000000E-002 * 9 T 132 * -1.76140118793084 * 6.250000000000000E-002 * 9 T 133 * -1.76140118793083 * 6.250000000000000E-002 * 9 T Energies for cluster 50 (DiskRec, Energy, Occ, Kpnt) * Size: 1 137 * -1.10094522865957 * 6.250000000000000E-002 * 9 T Energies for cluster 51 (DiskRec, Energy, Occ, Kpnt) * Size: 1 138 * -0.380546994331227 * 6.250000000000000E-002 * 9 T Energies for cluster 52 (DiskRec, Energy, Occ, Kpnt) * Size: 2 139 * -0.222651522472527 * 6.250000000000000E-002 * 9 T 140 * -0.222651522472526 * 6.250000000000000E-002 * 9 T Energies for cluster 53 (DiskRec, Energy, Occ, Kpnt) * Size: 5 85 * -4.62319012718524 * 0.187500000000000 * 10 T 100 * -4.62318891090181 * 0.187500000000000 * 10 T 101 * -4.62292776468930 * 0.187500000000000 * 10 T 102 * -4.62292627208538 * 0.187500000000000 * 10 T 117 * -4.62292566611956 * 0.187500000000000 * 10 T Energies for cluster 54 (DiskRec, Energy, Occ, Kpnt) * Size: 1 118 * -3.76587551838419 * 0.187500000000000 * 10 T Energies for cluster 55 (DiskRec, Energy, Occ, Kpnt) * Size: 3 119 * -1.76349193267988 * 0.187500000000000 * 10 T 134 * -1.76235297708547 * 0.187500000000000 * 10 T 135 * -1.76159714635642 * 0.187500000000000 * 10 T Energies for cluster 56 (DiskRec, Energy, Occ, Kpnt) * Size: 1 136 * -1.09014217588437 * 0.187500000000000 * 10 T Energies for cluster 57 (DiskRec, Energy, Occ, Kpnt) * Size: 3 141 * -0.365932077746692 * 0.187500000000000 * 10 T 142 * -0.303541823023685 * 0.187500000000000 * 10 T 143 * -0.239852294616838 * 0.187500000000000 * 10 T RelaxElectrons: Ntot = 26.0000000000000 Exiting PAW program