Xtal Volume : 215.021337750000 Lattice Vectors: A : 4.75500000000000 4.75500000000000 0.000000000000000 B : 0.000000000000000 4.75500000000000 4.75500000000000 C : 4.75500000000000 0.000000000000000 4.75500000000000 # Starting SCF on date 06/20/2005, 12:05:32.400 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # F1 F 0.0000000E+00 0.0000000E+00 0.0000000E+00 # K1 K 4.7550000E+00 4.7550000E+00 4.7550000E+00 # SCF results generated on date 06/20/2005, 12:07:20.499 RelaxElectrons: Converged in 8 iterations with a final Energy error of 6.446586837682844E-007 RelaxElectrons: Cohesive Energy: 0.616819809280543 RelaxElectrons: # iterations : 8 / 20 RelaxElectrons: Tolerance : 6.446586837682844E-007 / 1.000000000000000E-005 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 1 25 * -2.31228629963708 * 6.250000000000000E-002 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 1 26 * -1.82182584077388 * 6.250000000000000E-002 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 3 27 * -1.11459848279188 * 6.250000000000000E-002 * 1 T 28 * -1.11076439578305 * 6.250000000000000E-002 * 1 T 29 * -1.11076439218289 * 6.250000000000000E-002 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 3 30 * -0.486265836586919 * 6.250000000000000E-002 * 1 T 31 * -0.477856718167558 * 6.250000000000000E-002 * 1 T 32 * -0.477856615544130 * 6.250000000000000E-002 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 1 33 * 5.684756199171892E-002 * 0.000000000000000 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 3 34 * 0.296762326169685 * 0.000000000000000 * 1 T 35 * 0.336274033894191 * 0.000000000000000 * 1 T 36 * 0.342779200743459 * 0.000000000000000 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 1 149 * 0.484240676940818 * 0.000000000000000 * 1 T Energies for cluster 8 (DiskRec, Energy, Occ, Kpnt) * Size: 1 37 * -2.30174677540575 * 0.187500000000000 * 2 T Energies for cluster 9 (DiskRec, Energy, Occ, Kpnt) * Size: 1 38 * -1.83171490196307 * 0.187500000000000 * 2 T Energies for cluster 10 (DiskRec, Energy, Occ, Kpnt) * Size: 3 39 * -1.13121736755332 * 0.187500000000000 * 2 T 40 * -1.12222446331094 * 0.187500000000000 * 2 T 41 * -1.11041208443136 * 0.187500000000000 * 2 T Energies for cluster 11 (DiskRec, Energy, Occ, Kpnt) * Size: 3 42 * -0.530833400413149 * 0.187500000000000 * 2 T 43 * -0.505111134658731 * 0.187500000000000 * 2 T 44 * -0.484016259397811 * 0.187500000000000 * 2 T Energies for cluster 12 (DiskRec, Energy, Occ, Kpnt) * Size: 1 45 * 0.191527752959855 * 0.000000000000000 * 2 T Energies for cluster 13 (DiskRec, Energy, Occ, Kpnt) * Size: 1 46 * 0.261530765403337 * 0.000000000000000 * 2 T Energies for cluster 14 (DiskRec, Energy, Occ, Kpnt) * Size: 2 47 * 0.429431632683684 * 0.000000000000000 * 2 T 48 * 0.458285088765005 * 0.000000000000000 * 2 T Energies for cluster 15 (DiskRec, Energy, Occ, Kpnt) * Size: 1 150 * 0.584827807643442 * 0.000000000000000 * 2 T Energies for cluster 16 (DiskRec, Energy, Occ, Kpnt) * Size: 1 49 * -2.29538533323770 * 0.187500000000000 * 3 T Energies for cluster 17 (DiskRec, Energy, Occ, Kpnt) * Size: 1 50 * -1.83718205221419 * 0.187500000000000 * 3 T Energies for cluster 18 (DiskRec, Energy, Occ, Kpnt) * Size: 3 51 * -1.14265443251762 * 0.187500000000000 * 3 T 52 * -1.12253981989678 * 0.187500000000000 * 3 T 53 * -1.11766414066654 * 0.187500000000000 * 3 T Energies for cluster 19 (DiskRec, Energy, Occ, Kpnt) * Size: 3 54 * -0.541209903178466 * 0.187500000000000 * 3 T 55 * -0.507699467124701 * 0.187500000000000 * 3 T 56 * -0.506719319710752 * 0.187500000000000 * 3 T Energies for cluster 20 (DiskRec, Energy, Occ, Kpnt) * Size: 1 57 * 0.224239858162831 * 0.000000000000000 * 3 T Energies for cluster 21 (DiskRec, Energy, Occ, Kpnt) * Size: 1 58 * 0.328699167730908 * 0.000000000000000 * 3 T Energies for cluster 22 (DiskRec, Energy, Occ, Kpnt) * Size: 2 59 * 0.462089085005375 * 0.000000000000000 * 3 T 60 * 0.484683865901268 * 0.000000000000000 * 3 T Energies for cluster 23 (DiskRec, Energy, Occ, Kpnt) * Size: 1 151 * 0.728054880666843 * 0.000000000000000 * 3 T Energies for cluster 24 (DiskRec, Energy, Occ, Kpnt) * Size: 1 61 * -2.30627597875627 * 0.187500000000000 * 4 T Energies for cluster 25 (DiskRec, Energy, Occ, Kpnt) * Size: 1 62 * -1.82692061062463 * 0.187500000000000 * 4 T Energies for cluster 26 (DiskRec, Energy, Occ, Kpnt) * Size: 3 63 * -1.12331721226757 * 0.187500000000000 * 4 T 64 * -1.11801258444699 * 0.187500000000000 * 4 T 65 * -1.11390037409300 * 0.187500000000000 * 4 T Energies for cluster 27 (DiskRec, Energy, Occ, Kpnt) * Size: 3 66 * -0.518572128826097 * 0.187500000000000 * 4 T 67 * -0.483108297964651 * 0.187500000000000 * 4 T 68 * -0.479864806743374 * 0.187500000000000 * 4 T Energies for cluster 28 (DiskRec, Energy, Occ, Kpnt) * Size: 1 69 * 0.133963783311344 * 0.000000000000000 * 4 T Energies for cluster 29 (DiskRec, Energy, Occ, Kpnt) * Size: 1 70 * 0.236999082039956 * 0.000000000000000 * 4 T Energies for cluster 30 (DiskRec, Energy, Occ, Kpnt) * Size: 2 71 * 0.398647042358815 * 0.000000000000000 * 4 T 72 * 0.407441005655939 * 0.000000000000000 * 4 T Energies for cluster 31 (DiskRec, Energy, Occ, Kpnt) * Size: 1 152 * 0.525278458478275 * 0.000000000000000 * 4 T Energies for cluster 32 (DiskRec, Energy, Occ, Kpnt) * Size: 1 73 * -2.29826850212011 * 0.187500000000000 * 5 T Energies for cluster 33 (DiskRec, Energy, Occ, Kpnt) * Size: 1 74 * -1.82912243505439 * 0.187500000000000 * 5 T Energies for cluster 34 (DiskRec, Energy, Occ, Kpnt) * Size: 3 75 * -1.14625736328970 * 0.187500000000000 * 5 T 76 * -1.12991312568508 * 0.187500000000000 * 5 T 77 * -1.12829546601463 * 0.187500000000000 * 5 T Energies for cluster 35 (DiskRec, Energy, Occ, Kpnt) * Size: 3 78 * -0.517230884894488 * 0.187500000000000 * 5 T 79 * -0.483255826162646 * 0.187500000000000 * 5 T 80 * -0.480018646348804 * 0.187500000000000 * 5 T Energies for cluster 36 (DiskRec, Energy, Occ, Kpnt) * Size: 1 81 * 0.165741975329461 * 0.000000000000000 * 5 T Energies for cluster 37 (DiskRec, Energy, Occ, Kpnt) * Size: 1 82 * 0.237693779502398 * 0.000000000000000 * 5 T Energies for cluster 38 (DiskRec, Energy, Occ, Kpnt) * Size: 3 83 * 0.470991796006252 * 0.000000000000000 * 5 T 84 * 0.512915041974882 * 0.000000000000000 * 5 T 153 * 0.575994349605634 * 0.000000000000000 * 5 T Energies for cluster 39 (DiskRec, Energy, Occ, Kpnt) * Size: 1 85 * -2.29246199475734 * 0.375000000000000 * 6 T Energies for cluster 40 (DiskRec, Energy, Occ, Kpnt) * Size: 1 86 * -1.83050589003622 * 0.375000000000000 * 6 T Energies for cluster 41 (DiskRec, Energy, Occ, Kpnt) * Size: 3 87 * -1.16698168476739 * 0.375000000000000 * 6 T 88 * -1.14971241263335 * 0.375000000000000 * 6 T 89 * -1.12161381269826 * 0.375000000000000 * 6 T Energies for cluster 42 (DiskRec, Energy, Occ, Kpnt) * Size: 3 90 * -0.512703186260913 * 0.375000000000000 * 6 T 91 * -0.486998431705145 * 0.375000000000000 * 6 T 92 * -0.483878563876176 * 0.375000000000000 * 6 T Energies for cluster 43 (DiskRec, Energy, Occ, Kpnt) * Size: 1 93 * 0.201038982760646 * 0.000000000000000 * 6 T Energies for cluster 44 (DiskRec, Energy, Occ, Kpnt) * Size: 1 94 * 0.311807025117275 * 0.000000000000000 * 6 T Energies for cluster 45 (DiskRec, Energy, Occ, Kpnt) * Size: 1 95 * 0.404647749475217 * 0.000000000000000 * 6 T Energies for cluster 46 (DiskRec, Energy, Occ, Kpnt) * Size: 1 96 * 0.597277233622489 * 0.000000000000000 * 6 T Energies for cluster 47 (DiskRec, Energy, Occ, Kpnt) * Size: 1 154 * 0.733627705465003 * 0.000000000000000 * 6 T Energies for cluster 48 (DiskRec, Energy, Occ, Kpnt) * Size: 1 98 * -2.29599910847639 * 0.375000000000000 * 7 T Energies for cluster 49 (DiskRec, Energy, Occ, Kpnt) * Size: 1 99 * -1.83330852560235 * 0.375000000000000 * 7 T Energies for cluster 50 (DiskRec, Energy, Occ, Kpnt) * Size: 3 100 * -1.14443684167576 * 0.375000000000000 * 7 T 101 * -1.13720832716834 * 0.375000000000000 * 7 T 102 * -1.11740180826085 * 0.375000000000000 * 7 T Energies for cluster 51 (DiskRec, Energy, Occ, Kpnt) * Size: 3 103 * -0.528022508040493 * 0.375000000000000 * 7 T 104 * -0.505262976570450 * 0.375000000000000 * 7 T 105 * -0.485130966868373 * 0.375000000000000 * 7 T Energies for cluster 52 (DiskRec, Energy, Occ, Kpnt) * Size: 2 106 * 0.222173719231468 * 0.000000000000000 * 7 T 107 * 0.271716313434781 * 0.000000000000000 * 7 T Energies for cluster 53 (DiskRec, Energy, Occ, Kpnt) * Size: 2 108 * 0.439034623324123 * 0.000000000000000 * 7 T 155 * 0.501519119259543 * 0.000000000000000 * 7 T Energies for cluster 54 (DiskRec, Energy, Occ, Kpnt) * Size: 1 156 * 0.601538424135370 * 0.000000000000000 * 7 T Energies for cluster 55 (DiskRec, Energy, Occ, Kpnt) * Size: 1 133 * -2.29303086994310 * 0.187500000000000 * 8 T Energies for cluster 56 (DiskRec, Energy, Occ, Kpnt) * Size: 1 134 * -1.82680255390623 * 0.187500000000000 * 8 T Energies for cluster 57 (DiskRec, Energy, Occ, Kpnt) * Size: 3 135 * -1.17864729007012 * 0.187500000000000 * 8 T 136 * -1.13825959628879 * 0.187500000000000 * 8 T 137 * -1.13557177764423 * 0.187500000000000 * 8 T Energies for cluster 58 (DiskRec, Energy, Occ, Kpnt) * Size: 3 138 * -0.487875504779594 * 0.187500000000000 * 8 T 139 * -0.481501248306795 * 0.187500000000000 * 8 T 140 * -0.478471440227487 * 0.187500000000000 * 8 T Energies for cluster 59 (DiskRec, Energy, Occ, Kpnt) * Size: 1 141 * 0.125957128449771 * 0.000000000000000 * 8 T Energies for cluster 60 (DiskRec, Energy, Occ, Kpnt) * Size: 1 142 * 0.330363884923583 * 0.000000000000000 * 8 T Energies for cluster 61 (DiskRec, Energy, Occ, Kpnt) * Size: 1 143 * 0.440525476631396 * 0.000000000000000 * 8 T Energies for cluster 62 (DiskRec, Energy, Occ, Kpnt) * Size: 1 144 * 0.589043256108302 * 0.000000000000000 * 8 T Energies for cluster 63 (DiskRec, Energy, Occ, Kpnt) * Size: 1 145 * 0.803967287735043 * 0.000000000000000 * 8 T Energies for cluster 64 (DiskRec, Energy, Occ, Kpnt) * Size: 1 121 * -2.29878383979333 * 6.250000000000000E-002 * 9 T Energies for cluster 65 (DiskRec, Energy, Occ, Kpnt) * Size: 1 122 * -1.83620718275462 * 6.250000000000000E-002 * 9 T Energies for cluster 66 (DiskRec, Energy, Occ, Kpnt) * Size: 3 123 * -1.13531101185776 * 6.250000000000000E-002 * 9 T 124 * -1.11326843409887 * 6.250000000000000E-002 * 9 T 125 * -1.11326842715656 * 6.250000000000000E-002 * 9 T Energies for cluster 67 (DiskRec, Energy, Occ, Kpnt) * Size: 3 126 * -0.543525849218342 * 6.250000000000000E-002 * 9 T 127 * -0.507017227252764 * 6.250000000000000E-002 * 9 T 128 * -0.507015501492650 * 6.250000000000000E-002 * 9 T Energies for cluster 68 (DiskRec, Energy, Occ, Kpnt) * Size: 1 129 * 0.208995804738764 * 0.000000000000000 * 9 T Energies for cluster 69 (DiskRec, Energy, Occ, Kpnt) * Size: 1 130 * 0.319110831204090 * 0.000000000000000 * 9 T Energies for cluster 70 (DiskRec, Energy, Occ, Kpnt) * Size: 2 131 * 0.439431994570874 * 0.000000000000000 * 9 T 132 * 0.448369491015137 * 0.000000000000000 * 9 T Energies for cluster 71 (DiskRec, Energy, Occ, Kpnt) * Size: 1 146 * 0.616947287230743 * 0.000000000000000 * 9 T Energies for cluster 72 (DiskRec, Energy, Occ, Kpnt) * Size: 1 109 * -2.29358243389833 * 0.187500000000000 * 10 T Energies for cluster 73 (DiskRec, Energy, Occ, Kpnt) * Size: 1 110 * -1.83389190676876 * 0.187500000000000 * 10 T Energies for cluster 74 (DiskRec, Energy, Occ, Kpnt) * Size: 3 111 * -1.15679689392465 * 0.187500000000000 * 10 T 112 * -1.13554637793165 * 0.187500000000000 * 10 T 113 * -1.12100731225064 * 0.187500000000000 * 10 T Energies for cluster 75 (DiskRec, Energy, Occ, Kpnt) * Size: 3 114 * -0.527099378693974 * 0.187500000000000 * 10 T 115 * -0.504492512120629 * 0.187500000000000 * 10 T 116 * -0.487032385135337 * 0.187500000000000 * 10 T Energies for cluster 76 (DiskRec, Energy, Occ, Kpnt) * Size: 2 117 * 0.235223502875379 * 0.000000000000000 * 10 T 118 * 0.302079061896539 * 0.000000000000000 * 10 T Energies for cluster 77 (DiskRec, Energy, Occ, Kpnt) * Size: 1 119 * 0.432317471262190 * 0.000000000000000 * 10 T Energies for cluster 78 (DiskRec, Energy, Occ, Kpnt) * Size: 1 120 * 0.580853397134466 * 0.000000000000000 * 10 T Energies for cluster 79 (DiskRec, Energy, Occ, Kpnt) * Size: 1 147 * 0.744453457615277 * 0.000000000000000 * 10 T RelaxElectrons: Ntot = 16.0000000000000 Exiting PAW program