Xtal Volume : 195.307490250000 Lattice Vectors: A : 4.60500000000000 4.60500000000000 0.000000000000000 B : 0.000000000000000 4.60500000000000 4.60500000000000 C : 4.60500000000000 0.000000000000000 4.60500000000000 # Starting SCF on date 06/27/2005, 12:03:28.373 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # S1 S 0.0000000E+00 0.0000000E+00 0.0000000E+00 # Mg1 Mg 4.6050000E+00 4.6050000E+00 4.6050000E+00 # SCF results generated on date 06/27/2005, 12:05:21.722 RelaxElectrons: Converged in 9 iterations with a final Energy error of 8.986109747866067E-006 RelaxElectrons: Cohesive Energy: 0.682657061745346 RelaxElectrons: # iterations : 9 / 20 RelaxElectrons: Tolerance : 8.986109747866067E-006 / 1.000000000000000E-005 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 1 14 * -5.20063717923144 * 6.250000000000000E-002 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 3 15 * -2.83007938746360 * 6.250000000000000E-002 * 1 T 16 * -2.82990436251778 * 6.250000000000000E-002 * 1 T 17 * -2.82990436251777 * 6.250000000000000E-002 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 1 18 * -0.818406671407904 * 6.250000000000000E-002 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 1 19 * 9.749906110994699E-002 * 6.250000000000000E-002 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 2 20 * 0.176034279457937 * 6.250000000000000E-002 * 1 T 21 * 0.176034279457943 * 6.250000000000000E-002 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 1 22 * 0.588955384254763 * 0.000000000000000 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 1 23 * 0.740496216242192 * 0.000000000000000 * 1 T Energies for cluster 8 (DiskRec, Energy, Occ, Kpnt) * Size: 2 24 * 0.814088060880751 * 0.000000000000000 * 1 T 97 * 0.814088060880804 * 0.000000000000000 * 1 T Energies for cluster 9 (DiskRec, Energy, Occ, Kpnt) * Size: 1 148 * 1.22164617496717 * 0.000000000000000 * 1 T Energies for cluster 10 (DiskRec, Energy, Occ, Kpnt) * Size: 1 25 * -5.20058657718026 * 0.187500000000000 * 2 T Energies for cluster 11 (DiskRec, Energy, Occ, Kpnt) * Size: 3 26 * -2.83072454421787 * 0.187500000000000 * 2 T 27 * -2.83014072426716 * 0.187500000000000 * 2 T 28 * -2.82996788160724 * 0.187500000000000 * 2 T Energies for cluster 12 (DiskRec, Energy, Occ, Kpnt) * Size: 1 29 * -0.746981895848849 * 0.187500000000000 * 2 T Energies for cluster 13 (DiskRec, Energy, Occ, Kpnt) * Size: 1 30 * -0.107157136781182 * 0.187500000000000 * 2 T Energies for cluster 14 (DiskRec, Energy, Occ, Kpnt) * Size: 1 31 * 6.710049232276369E-002 * 0.187500000000000 * 2 T Energies for cluster 15 (DiskRec, Energy, Occ, Kpnt) * Size: 1 32 * 0.149377149737718 * 0.187500000000000 * 2 T Energies for cluster 16 (DiskRec, Energy, Occ, Kpnt) * Size: 1 33 * 0.620454002977723 * 0.000000000000000 * 2 T Energies for cluster 17 (DiskRec, Energy, Occ, Kpnt) * Size: 2 34 * 0.721514371047275 * 0.000000000000000 * 2 T 35 * 0.759042221616771 * 0.000000000000000 * 2 T Energies for cluster 18 (DiskRec, Energy, Occ, Kpnt) * Size: 2 36 * 0.846614357928899 * 0.000000000000000 * 2 T 149 * 0.916390257392775 * 0.000000000000000 * 2 T Energies for cluster 19 (DiskRec, Energy, Occ, Kpnt) * Size: 1 37 * -5.20055693953233 * 0.187500000000000 * 3 T Energies for cluster 20 (DiskRec, Energy, Occ, Kpnt) * Size: 3 38 * -2.83114037476037 * 0.187500000000000 * 3 T 39 * -2.83015345938489 * 0.187500000000000 * 3 T 40 * -2.83008818087754 * 0.187500000000000 * 3 T Energies for cluster 21 (DiskRec, Energy, Occ, Kpnt) * Size: 1 41 * -0.687541552976884 * 0.187500000000000 * 3 T Energies for cluster 22 (DiskRec, Energy, Occ, Kpnt) * Size: 1 42 * -0.233519341105190 * 0.187500000000000 * 3 T Energies for cluster 23 (DiskRec, Energy, Occ, Kpnt) * Size: 2 43 * 6.380320497080326E-002 * 0.187500000000000 * 3 T 44 * 0.105846269670217 * 0.187500000000000 * 3 T Energies for cluster 24 (DiskRec, Energy, Occ, Kpnt) * Size: 1 45 * 0.568710564180634 * 0.000000000000000 * 3 T Energies for cluster 25 (DiskRec, Energy, Occ, Kpnt) * Size: 1 46 * 0.665624801589728 * 0.000000000000000 * 3 T Energies for cluster 26 (DiskRec, Energy, Occ, Kpnt) * Size: 1 47 * 0.745603080060671 * 0.000000000000000 * 3 T Energies for cluster 27 (DiskRec, Energy, Occ, Kpnt) * Size: 1 48 * 1.00140804785071 * 0.000000000000000 * 3 T Energies for cluster 28 (DiskRec, Energy, Occ, Kpnt) * Size: 1 150 * 1.16913780955695 * 0.000000000000000 * 3 T Energies for cluster 29 (DiskRec, Energy, Occ, Kpnt) * Size: 1 49 * -5.20060754301852 * 0.187500000000000 * 4 T Energies for cluster 30 (DiskRec, Energy, Occ, Kpnt) * Size: 3 50 * -2.83041697725340 * 0.187500000000000 * 4 T 51 * -2.83002483476013 * 0.187500000000000 * 4 T 52 * -2.82999773669265 * 0.187500000000000 * 4 T Energies for cluster 31 (DiskRec, Energy, Occ, Kpnt) * Size: 1 53 * -0.780307766389771 * 0.187500000000000 * 4 T Energies for cluster 32 (DiskRec, Energy, Occ, Kpnt) * Size: 1 54 * -1.425913844359494E-002 * 0.187500000000000 * 4 T Energies for cluster 33 (DiskRec, Energy, Occ, Kpnt) * Size: 2 55 * 0.125714057181314 * 0.187500000000000 * 4 T 56 * 0.129852621090087 * 0.187500000000000 * 4 T Energies for cluster 34 (DiskRec, Energy, Occ, Kpnt) * Size: 1 57 * 0.615305255040050 * 0.000000000000000 * 4 T Energies for cluster 35 (DiskRec, Energy, Occ, Kpnt) * Size: 2 58 * 0.700920431902894 * 0.000000000000000 * 4 T 59 * 0.747462605864620 * 0.000000000000000 * 4 T Energies for cluster 36 (DiskRec, Energy, Occ, Kpnt) * Size: 1 60 * 0.841395461251749 * 0.000000000000000 * 4 T Energies for cluster 37 (DiskRec, Energy, Occ, Kpnt) * Size: 1 151 * 0.955962488436380 * 0.000000000000000 * 4 T Energies for cluster 38 (DiskRec, Energy, Occ, Kpnt) * Size: 1 61 * -5.20056569070300 * 0.187500000000000 * 5 T Energies for cluster 39 (DiskRec, Energy, Occ, Kpnt) * Size: 3 62 * -2.83077381571536 * 0.187500000000000 * 5 T 63 * -2.83022652429027 * 0.187500000000000 * 5 T 64 * -2.83019570829070 * 0.187500000000000 * 5 T Energies for cluster 40 (DiskRec, Energy, Occ, Kpnt) * Size: 1 65 * -0.716695537050532 * 0.187500000000000 * 5 T Energies for cluster 41 (DiskRec, Energy, Occ, Kpnt) * Size: 1 66 * -0.117174644499487 * 0.187500000000000 * 5 T Energies for cluster 42 (DiskRec, Energy, Occ, Kpnt) * Size: 2 67 * 4.222739686642784E-002 * 0.187500000000000 * 5 T 68 * 7.071820036682094E-002 * 0.187500000000000 * 5 T Energies for cluster 43 (DiskRec, Energy, Occ, Kpnt) * Size: 2 69 * 0.522877585508782 * 0.000000000000000 * 5 T 70 * 0.584240302234715 * 0.000000000000000 * 5 T Energies for cluster 44 (DiskRec, Energy, Occ, Kpnt) * Size: 2 71 * 0.877551844561423 * 0.000000000000000 * 5 T 72 * 0.937684304125820 * 0.000000000000000 * 5 T Energies for cluster 45 (DiskRec, Energy, Occ, Kpnt) * Size: 1 152 * 1.13875456275264 * 0.000000000000000 * 5 T Energies for cluster 46 (DiskRec, Energy, Occ, Kpnt) * Size: 1 73 * -5.20053602898060 * 0.375000000000000 * 6 T Energies for cluster 47 (DiskRec, Energy, Occ, Kpnt) * Size: 3 74 * -2.83086791872321 * 0.375000000000000 * 6 T 75 * -2.83057131050167 * 0.375000000000000 * 6 T 76 * -2.83028999316571 * 0.375000000000000 * 6 T Energies for cluster 48 (DiskRec, Energy, Occ, Kpnt) * Size: 1 77 * -0.654914935909990 * 0.375000000000000 * 6 T Energies for cluster 49 (DiskRec, Energy, Occ, Kpnt) * Size: 1 78 * -0.164579111569101 * 0.375000000000000 * 6 T Energies for cluster 50 (DiskRec, Energy, Occ, Kpnt) * Size: 1 79 * -8.220615134408378E-002 * 0.375000000000000 * 6 T Energies for cluster 51 (DiskRec, Energy, Occ, Kpnt) * Size: 1 80 * 1.928771304189017E-002 * 0.375000000000000 * 6 T Energies for cluster 52 (DiskRec, Energy, Occ, Kpnt) * Size: 1 81 * 0.551576411711768 * 0.000000000000000 * 6 T Energies for cluster 53 (DiskRec, Energy, Occ, Kpnt) * Size: 1 82 * 0.700139852374466 * 0.000000000000000 * 6 T Energies for cluster 54 (DiskRec, Energy, Occ, Kpnt) * Size: 1 83 * 0.824865137822954 * 0.000000000000000 * 6 T Energies for cluster 55 (DiskRec, Energy, Occ, Kpnt) * Size: 1 84 * 0.950269356993108 * 0.000000000000000 * 6 T Energies for cluster 56 (DiskRec, Energy, Occ, Kpnt) * Size: 1 153 * 1.20257687133430 * 0.000000000000000 * 6 T Energies for cluster 57 (DiskRec, Energy, Occ, Kpnt) * Size: 1 85 * -5.20055691562524 * 0.375000000000000 * 7 T Energies for cluster 58 (DiskRec, Energy, Occ, Kpnt) * Size: 3 86 * -2.83091461342962 * 0.375000000000000 * 7 T 87 * -2.83033960142908 * 0.375000000000000 * 7 T 88 * -2.83011307560892 * 0.375000000000000 * 7 T Energies for cluster 59 (DiskRec, Energy, Occ, Kpnt) * Size: 1 89 * -0.695113406948470 * 0.375000000000000 * 7 T Energies for cluster 60 (DiskRec, Energy, Occ, Kpnt) * Size: 1 90 * -0.167758934093158 * 0.375000000000000 * 7 T Energies for cluster 61 (DiskRec, Energy, Occ, Kpnt) * Size: 1 91 * -6.693559929077036E-003 * 0.375000000000000 * 7 T Energies for cluster 62 (DiskRec, Energy, Occ, Kpnt) * Size: 1 92 * 8.710352523083905E-002 * 0.375000000000000 * 7 T Energies for cluster 63 (DiskRec, Energy, Occ, Kpnt) * Size: 2 93 * 0.618193477244701 * 0.000000000000000 * 7 T 94 * 0.666770219718090 * 0.000000000000000 * 7 T Energies for cluster 64 (DiskRec, Energy, Occ, Kpnt) * Size: 1 95 * 0.778999539486474 * 0.000000000000000 * 7 T Energies for cluster 65 (DiskRec, Energy, Occ, Kpnt) * Size: 1 96 * 0.894287562269481 * 0.000000000000000 * 7 T Energies for cluster 66 (DiskRec, Energy, Occ, Kpnt) * Size: 1 154 * 1.13192952223777 * 0.000000000000000 * 7 T Energies for cluster 67 (DiskRec, Energy, Occ, Kpnt) * Size: 1 98 * -5.20053612816835 * 0.187500000000000 * 8 T Energies for cluster 68 (DiskRec, Energy, Occ, Kpnt) * Size: 3 99 * -2.83097729126086 * 0.187500000000000 * 8 T 100 * -2.83042054731513 * 0.187500000000000 * 8 T 101 * -2.83031676115121 * 0.187500000000000 * 8 T Energies for cluster 69 (DiskRec, Energy, Occ, Kpnt) * Size: 1 102 * -0.660195776016400 * 0.187500000000000 * 8 T Energies for cluster 70 (DiskRec, Energy, Occ, Kpnt) * Size: 1 103 * -0.184100295734351 * 0.187500000000000 * 8 T Energies for cluster 71 (DiskRec, Energy, Occ, Kpnt) * Size: 2 104 * -1.753401280352599E-002 * 0.187500000000000 * 8 T 105 * 3.867950179102158E-002 * 0.187500000000000 * 8 T Energies for cluster 72 (DiskRec, Energy, Occ, Kpnt) * Size: 1 106 * 0.443417945810658 * 0.000000000000000 * 8 T Energies for cluster 73 (DiskRec, Energy, Occ, Kpnt) * Size: 1 107 * 0.526331481944056 * 0.000000000000000 * 8 T Energies for cluster 74 (DiskRec, Energy, Occ, Kpnt) * Size: 2 108 * 1.03883093188612 * 0.000000000000000 * 8 T 155 * 1.06145673050470 * 0.000000000000000 * 8 T Energies for cluster 75 (DiskRec, Energy, Occ, Kpnt) * Size: 1 156 * 1.27000179207495 * 0.000000000000000 * 8 T Energies for cluster 76 (DiskRec, Energy, Occ, Kpnt) * Size: 1 133 * -5.20057429571320 * 6.250000000000000E-002 * 9 T Energies for cluster 77 (DiskRec, Energy, Occ, Kpnt) * Size: 3 134 * -2.83103435298222 * 6.250000000000000E-002 * 9 T 135 * -2.83001746326094 * 6.250000000000000E-002 * 9 T 136 * -2.83001746326092 * 6.250000000000000E-002 * 9 T Energies for cluster 78 (DiskRec, Energy, Occ, Kpnt) * Size: 1 137 * -0.721261632543123 * 6.250000000000000E-002 * 9 T Energies for cluster 79 (DiskRec, Energy, Occ, Kpnt) * Size: 1 138 * -0.197098206302360 * 6.250000000000000E-002 * 9 T Energies for cluster 80 (DiskRec, Energy, Occ, Kpnt) * Size: 2 139 * 0.131683754120337 * 6.250000000000000E-002 * 9 T 140 * 0.131683754120343 * 6.250000000000000E-002 * 9 T Energies for cluster 81 (DiskRec, Energy, Occ, Kpnt) * Size: 1 141 * 0.530893485922738 * 0.000000000000000 * 9 T Energies for cluster 82 (DiskRec, Energy, Occ, Kpnt) * Size: 2 142 * 0.714119996347232 * 0.000000000000000 * 9 T 143 * 0.714119996347235 * 0.000000000000000 * 9 T Energies for cluster 83 (DiskRec, Energy, Occ, Kpnt) * Size: 2 144 * 1.04286955978501 * 0.000000000000000 * 9 T 145 * 1.09789747475922 * 0.000000000000000 * 9 T Energies for cluster 84 (DiskRec, Energy, Occ, Kpnt) * Size: 1 121 * -5.20054468639525 * 0.187500000000000 * 10 T Energies for cluster 85 (DiskRec, Energy, Occ, Kpnt) * Size: 3 122 * -2.83094304448902 * 0.187500000000000 * 10 T 123 * -2.83050634336126 * 0.187500000000000 * 10 T 124 * -2.83013867019089 * 0.187500000000000 * 10 T Energies for cluster 86 (DiskRec, Energy, Occ, Kpnt) * Size: 1 125 * -0.668592932772241 * 0.187500000000000 * 10 T Energies for cluster 87 (DiskRec, Energy, Occ, Kpnt) * Size: 1 126 * -0.189207095750852 * 0.187500000000000 * 10 T Energies for cluster 88 (DiskRec, Energy, Occ, Kpnt) * Size: 1 127 * -6.564019510713012E-002 * 0.187500000000000 * 10 T Energies for cluster 89 (DiskRec, Energy, Occ, Kpnt) * Size: 1 128 * 8.770666980635886E-002 * 0.187500000000000 * 10 T Energies for cluster 90 (DiskRec, Energy, Occ, Kpnt) * Size: 1 129 * 0.540721464546160 * 0.000000000000000 * 10 T Energies for cluster 91 (DiskRec, Energy, Occ, Kpnt) * Size: 2 130 * 0.775635227504309 * 0.000000000000000 * 10 T 131 * 0.828617307817166 * 0.000000000000000 * 10 T Energies for cluster 92 (DiskRec, Energy, Occ, Kpnt) * Size: 1 132 * 0.918881564476457 * 0.000000000000000 * 10 T Energies for cluster 93 (DiskRec, Energy, Occ, Kpnt) * Size: 1 146 * 1.15425913366568 * 0.000000000000000 * 10 T RelaxElectrons: Ntot = 16.0000000000000 Exiting PAW program