Xtal Volume : 103.790234000000 Lattice Vectors: A : 3.73000000000000 3.73000000000000 0.000000000000000 B : 0.000000000000000 3.73000000000000 3.73000000000000 C : 3.73000000000000 0.000000000000000 3.73000000000000 # Starting SCF on date 06/27/2005, 10:35:57.198 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # O1 O 0.0000000E+00 0.0000000E+00 0.0000000E+00 # Mg1 Mg 3.7300000E+00 3.7300000E+00 3.7300000E+00 # SCF results generated on date 06/27/2005, 10:37:02.104 RelaxElectrons: Converged in 11 iterations with a final Energy error of 2.330628262825485E-006 RelaxElectrons: Cohesive Energy: 0.939892592347405 RelaxElectrons: # iterations : 11 / 20 RelaxElectrons: Tolerance : 2.330628262825485E-006 / 1.000000000000000E-005 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 1 121 * -4.96405305848765 * 6.250000000000000E-002 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 3 122 * -2.59138478020995 * 6.250000000000000E-002 * 1 T 123 * -2.58937500505682 * 6.250000000000000E-002 * 1 T 124 * -2.58937500505680 * 6.250000000000000E-002 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 1 125 * -1.08640607520306 * 6.250000000000000E-002 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 3 126 * 0.146855011716173 * 6.250000000000000E-002 * 1 T 127 * 0.212136786141499 * 6.250000000000000E-002 * 1 T 128 * 0.212136786141501 * 6.250000000000000E-002 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 1 129 * 0.784674060524878 * 0.000000000000000 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 1 130 * 1.31586514266920 * 0.000000000000000 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 2 131 * 1.47924365097253 * 0.000000000000000 * 1 T 132 * 1.47924365097253 * 0.000000000000000 * 1 T Energies for cluster 8 (DiskRec, Energy, Occ, Kpnt) * Size: 1 146 * 1.98055588595867 * 0.000000000000000 * 1 T Energies for cluster 9 (DiskRec, Energy, Occ, Kpnt) * Size: 1 109 * -4.96298603866616 * 0.187500000000000 * 2 T Energies for cluster 10 (DiskRec, Energy, Occ, Kpnt) * Size: 3 110 * -2.59840540563286 * 0.187500000000000 * 2 T 111 * -2.59166865058058 * 0.187500000000000 * 2 T 112 * -2.58983588173710 * 0.187500000000000 * 2 T Energies for cluster 11 (DiskRec, Energy, Occ, Kpnt) * Size: 1 113 * -1.00861653967048 * 0.187500000000000 * 2 T Energies for cluster 12 (DiskRec, Energy, Occ, Kpnt) * Size: 1 114 * -5.067583682751321E-002 * 0.187500000000000 * 2 T Energies for cluster 13 (DiskRec, Energy, Occ, Kpnt) * Size: 2 115 * 0.129550747377689 * 0.187500000000000 * 2 T 116 * 0.177740787790696 * 0.187500000000000 * 2 T Energies for cluster 14 (DiskRec, Energy, Occ, Kpnt) * Size: 1 117 * 0.943064117630509 * 0.000000000000000 * 2 T Energies for cluster 15 (DiskRec, Energy, Occ, Kpnt) * Size: 1 118 * 1.18990249737131 * 0.000000000000000 * 2 T Energies for cluster 16 (DiskRec, Energy, Occ, Kpnt) * Size: 1 119 * 1.51421126261186 * 0.000000000000000 * 2 T Energies for cluster 17 (DiskRec, Energy, Occ, Kpnt) * Size: 1 120 * 1.61635427747649 * 0.000000000000000 * 2 T Energies for cluster 18 (DiskRec, Energy, Occ, Kpnt) * Size: 1 147 * 1.94630129130549 * 0.000000000000000 * 2 T Energies for cluster 19 (DiskRec, Energy, Occ, Kpnt) * Size: 1 14 * -4.96236152935150 * 0.187500000000000 * 3 T Energies for cluster 20 (DiskRec, Energy, Occ, Kpnt) * Size: 3 15 * -2.60280603476831 * 0.187500000000000 * 3 T 16 * -2.59168660367562 * 0.187500000000000 * 3 T 17 * -2.59098140341107 * 0.187500000000000 * 3 T Energies for cluster 21 (DiskRec, Energy, Occ, Kpnt) * Size: 1 18 * -0.953803111270809 * 0.187500000000000 * 3 T Energies for cluster 22 (DiskRec, Energy, Occ, Kpnt) * Size: 1 19 * -0.164620560388334 * 0.187500000000000 * 3 T Energies for cluster 23 (DiskRec, Energy, Occ, Kpnt) * Size: 2 20 * 0.112144806276891 * 0.187500000000000 * 3 T 21 * 0.146336780723477 * 0.187500000000000 * 3 T Energies for cluster 24 (DiskRec, Energy, Occ, Kpnt) * Size: 1 22 * 0.940116279066466 * 0.000000000000000 * 3 T Energies for cluster 25 (DiskRec, Energy, Occ, Kpnt) * Size: 1 23 * 1.27786518435656 * 0.000000000000000 * 3 T Energies for cluster 26 (DiskRec, Energy, Occ, Kpnt) * Size: 1 24 * 1.46309418118827 * 0.000000000000000 * 3 T Energies for cluster 27 (DiskRec, Energy, Occ, Kpnt) * Size: 1 97 * 1.59964860835971 * 0.000000000000000 * 3 T Energies for cluster 28 (DiskRec, Energy, Occ, Kpnt) * Size: 1 148 * 1.92690066781183 * 0.000000000000000 * 3 T Energies for cluster 29 (DiskRec, Energy, Occ, Kpnt) * Size: 1 25 * -4.96342914945882 * 0.187500000000000 * 4 T Energies for cluster 30 (DiskRec, Energy, Occ, Kpnt) * Size: 3 26 * -2.59506709793782 * 0.187500000000000 * 4 T 27 * -2.59052256166697 * 0.187500000000000 * 4 T 28 * -2.59024679931259 * 0.187500000000000 * 4 T Energies for cluster 31 (DiskRec, Energy, Occ, Kpnt) * Size: 1 29 * -1.04395527679249 * 0.187500000000000 * 4 T Energies for cluster 32 (DiskRec, Energy, Occ, Kpnt) * Size: 1 30 * 3.310963225448545E-002 * 0.187500000000000 * 4 T Energies for cluster 33 (DiskRec, Energy, Occ, Kpnt) * Size: 2 31 * 0.175345906652653 * 0.187500000000000 * 4 T 32 * 0.177342131759487 * 0.187500000000000 * 4 T Energies for cluster 34 (DiskRec, Energy, Occ, Kpnt) * Size: 1 33 * 0.899443935268510 * 0.000000000000000 * 4 T Energies for cluster 35 (DiskRec, Energy, Occ, Kpnt) * Size: 1 34 * 1.16574346319033 * 0.000000000000000 * 4 T Energies for cluster 36 (DiskRec, Energy, Occ, Kpnt) * Size: 2 35 * 1.54681488406852 * 0.000000000000000 * 4 T 36 * 1.57175104109783 * 0.000000000000000 * 4 T Energies for cluster 37 (DiskRec, Energy, Occ, Kpnt) * Size: 1 149 * 1.69347259787959 * 0.000000000000000 * 4 T Energies for cluster 38 (DiskRec, Energy, Occ, Kpnt) * Size: 1 37 * -4.96255463779349 * 0.187500000000000 * 5 T Energies for cluster 39 (DiskRec, Energy, Occ, Kpnt) * Size: 3 38 * -2.59867927152172 * 0.187500000000000 * 5 T 39 * -2.59249835424739 * 0.187500000000000 * 5 T 40 * -2.59215741674724 * 0.187500000000000 * 5 T Energies for cluster 40 (DiskRec, Energy, Occ, Kpnt) * Size: 1 41 * -0.983913431402109 * 0.187500000000000 * 5 T Energies for cluster 41 (DiskRec, Energy, Occ, Kpnt) * Size: 1 42 * -7.066322003286612E-002 * 0.187500000000000 * 5 T Energies for cluster 42 (DiskRec, Energy, Occ, Kpnt) * Size: 2 43 * 0.112371882485189 * 0.187500000000000 * 5 T 44 * 0.135312498304642 * 0.187500000000000 * 5 T Energies for cluster 43 (DiskRec, Energy, Occ, Kpnt) * Size: 1 45 * 1.00206332637230 * 0.000000000000000 * 5 T Energies for cluster 44 (DiskRec, Energy, Occ, Kpnt) * Size: 1 46 * 1.07293969680581 * 0.000000000000000 * 5 T Energies for cluster 45 (DiskRec, Energy, Occ, Kpnt) * Size: 1 47 * 1.41405565859734 * 0.000000000000000 * 5 T Energies for cluster 46 (DiskRec, Energy, Occ, Kpnt) * Size: 2 48 * 1.70144446434089 * 0.000000000000000 * 5 T 150 * 1.73897268644572 * 0.000000000000000 * 5 T Energies for cluster 47 (DiskRec, Energy, Occ, Kpnt) * Size: 1 49 * -4.96193600274103 * 0.375000000000000 * 6 T Energies for cluster 48 (DiskRec, Energy, Occ, Kpnt) * Size: 3 50 * -2.59936230292286 * 0.375000000000000 * 6 T 51 * -2.59609280747566 * 0.375000000000000 * 6 T 52 * -2.59312084959835 * 0.375000000000000 * 6 T Energies for cluster 49 (DiskRec, Energy, Occ, Kpnt) * Size: 1 53 * -0.934995696374371 * 0.375000000000000 * 6 T Energies for cluster 50 (DiskRec, Energy, Occ, Kpnt) * Size: 1 54 * -9.034888897163039E-002 * 0.375000000000000 * 6 T Energies for cluster 51 (DiskRec, Energy, Occ, Kpnt) * Size: 1 55 * -2.438134005212012E-003 * 0.375000000000000 * 6 T Energies for cluster 52 (DiskRec, Energy, Occ, Kpnt) * Size: 1 56 * 9.559924104844907E-002 * 0.375000000000000 * 6 T Energies for cluster 53 (DiskRec, Energy, Occ, Kpnt) * Size: 1 57 * 1.06601288900288 * 0.000000000000000 * 6 T Energies for cluster 54 (DiskRec, Energy, Occ, Kpnt) * Size: 1 58 * 1.21625974169554 * 0.000000000000000 * 6 T Energies for cluster 55 (DiskRec, Energy, Occ, Kpnt) * Size: 1 59 * 1.29190959596895 * 0.000000000000000 * 6 T Energies for cluster 56 (DiskRec, Energy, Occ, Kpnt) * Size: 1 60 * 1.63309319082726 * 0.000000000000000 * 6 T Energies for cluster 57 (DiskRec, Energy, Occ, Kpnt) * Size: 1 151 * 1.89045095946691 * 0.000000000000000 * 6 T Energies for cluster 58 (DiskRec, Energy, Occ, Kpnt) * Size: 1 61 * -4.96236757415970 * 0.375000000000000 * 7 T Energies for cluster 59 (DiskRec, Energy, Occ, Kpnt) * Size: 3 62 * -2.60025569798305 * 0.375000000000000 * 7 T 63 * -2.59366270857586 * 0.375000000000000 * 7 T 64 * -2.59126483548879 * 0.375000000000000 * 7 T Energies for cluster 60 (DiskRec, Energy, Occ, Kpnt) * Size: 1 65 * -0.962680790093624 * 0.375000000000000 * 7 T Energies for cluster 61 (DiskRec, Energy, Occ, Kpnt) * Size: 1 66 * -0.103896721622598 * 0.375000000000000 * 7 T Energies for cluster 62 (DiskRec, Energy, Occ, Kpnt) * Size: 1 67 * 6.342529812258517E-002 * 0.375000000000000 * 7 T Energies for cluster 63 (DiskRec, Energy, Occ, Kpnt) * Size: 1 68 * 0.138180376947172 * 0.375000000000000 * 7 T Energies for cluster 64 (DiskRec, Energy, Occ, Kpnt) * Size: 1 69 * 1.02886934790413 * 0.000000000000000 * 7 T Energies for cluster 65 (DiskRec, Energy, Occ, Kpnt) * Size: 1 70 * 1.17336214671036 * 0.000000000000000 * 7 T Energies for cluster 66 (DiskRec, Energy, Occ, Kpnt) * Size: 1 71 * 1.40307177079812 * 0.000000000000000 * 7 T Energies for cluster 67 (DiskRec, Energy, Occ, Kpnt) * Size: 1 72 * 1.65475053353521 * 0.000000000000000 * 7 T Energies for cluster 68 (DiskRec, Energy, Occ, Kpnt) * Size: 1 152 * 1.81633234007666 * 0.000000000000000 * 7 T Energies for cluster 69 (DiskRec, Energy, Occ, Kpnt) * Size: 1 73 * -4.96194184807565 * 0.187500000000000 * 8 T Energies for cluster 70 (DiskRec, Energy, Occ, Kpnt) * Size: 3 74 * -2.60044927829845 * 0.187500000000000 * 8 T 75 * -2.59448208927217 * 0.187500000000000 * 8 T 76 * -2.59332182626860 * 0.187500000000000 * 8 T Energies for cluster 71 (DiskRec, Energy, Occ, Kpnt) * Size: 1 77 * -0.942355816948669 * 0.187500000000000 * 8 T Energies for cluster 72 (DiskRec, Energy, Occ, Kpnt) * Size: 1 78 * -0.120626449152094 * 0.187500000000000 * 8 T Energies for cluster 73 (DiskRec, Energy, Occ, Kpnt) * Size: 2 79 * 6.722556584324818E-002 * 0.187500000000000 * 8 T 80 * 0.109471768792999 * 0.187500000000000 * 8 T Energies for cluster 74 (DiskRec, Energy, Occ, Kpnt) * Size: 1 81 * 0.940003893434797 * 0.000000000000000 * 8 T Energies for cluster 75 (DiskRec, Energy, Occ, Kpnt) * Size: 1 82 * 1.14452241301924 * 0.000000000000000 * 8 T Energies for cluster 76 (DiskRec, Energy, Occ, Kpnt) * Size: 1 83 * 1.32252469588400 * 0.000000000000000 * 8 T Energies for cluster 77 (DiskRec, Energy, Occ, Kpnt) * Size: 2 84 * 1.80197322263782 * 0.000000000000000 * 8 T 153 * 1.80289981993919 * 0.000000000000000 * 8 T Energies for cluster 78 (DiskRec, Energy, Occ, Kpnt) * Size: 1 85 * -4.96272389120846 * 6.250000000000000E-002 * 9 T Energies for cluster 79 (DiskRec, Energy, Occ, Kpnt) * Size: 3 86 * -2.60178507293652 * 6.250000000000000E-002 * 9 T 87 * -2.59030391246344 * 6.250000000000000E-002 * 9 T 88 * -2.59030391246342 * 6.250000000000000E-002 * 9 T Energies for cluster 80 (DiskRec, Energy, Occ, Kpnt) * Size: 1 89 * -0.982327956802713 * 6.250000000000000E-002 * 9 T Energies for cluster 81 (DiskRec, Energy, Occ, Kpnt) * Size: 1 90 * -0.134849337429642 * 6.250000000000000E-002 * 9 T Energies for cluster 82 (DiskRec, Energy, Occ, Kpnt) * Size: 2 91 * 0.163937042073590 * 6.250000000000000E-002 * 9 T 92 * 0.163937042073592 * 6.250000000000000E-002 * 9 T Energies for cluster 83 (DiskRec, Energy, Occ, Kpnt) * Size: 1 93 * 0.890848281941097 * 0.000000000000000 * 9 T Energies for cluster 84 (DiskRec, Energy, Occ, Kpnt) * Size: 1 94 * 1.26953700464266 * 0.000000000000000 * 9 T Energies for cluster 85 (DiskRec, Energy, Occ, Kpnt) * Size: 2 95 * 1.56367905829563 * 0.000000000000000 * 9 T 96 * 1.56367905829563 * 0.000000000000000 * 9 T Energies for cluster 86 (DiskRec, Energy, Occ, Kpnt) * Size: 1 154 * 2.01566223295109 * 0.000000000000000 * 9 T Energies for cluster 87 (DiskRec, Energy, Occ, Kpnt) * Size: 1 98 * -4.96211121407991 * 0.187500000000000 * 10 T Energies for cluster 88 (DiskRec, Energy, Occ, Kpnt) * Size: 3 99 * -2.60045415470870 * 0.187500000000000 * 10 T 100 * -2.59542707786622 * 0.187500000000000 * 10 T 101 * -2.59147141922962 * 0.187500000000000 * 10 T Energies for cluster 89 (DiskRec, Energy, Occ, Kpnt) * Size: 1 102 * -0.941793879071167 * 0.187500000000000 * 10 T Energies for cluster 90 (DiskRec, Energy, Occ, Kpnt) * Size: 1 103 * -0.112385880095658 * 0.187500000000000 * 10 T Energies for cluster 91 (DiskRec, Energy, Occ, Kpnt) * Size: 1 104 * 6.718869522014696E-003 * 0.187500000000000 * 10 T Energies for cluster 92 (DiskRec, Energy, Occ, Kpnt) * Size: 1 105 * 0.135171380787140 * 0.187500000000000 * 10 T Energies for cluster 93 (DiskRec, Energy, Occ, Kpnt) * Size: 1 106 * 1.04336387227579 * 0.000000000000000 * 10 T Energies for cluster 94 (DiskRec, Energy, Occ, Kpnt) * Size: 1 107 * 1.22901707729962 * 0.000000000000000 * 10 T Energies for cluster 95 (DiskRec, Energy, Occ, Kpnt) * Size: 1 108 * 1.35919749180693 * 0.000000000000000 * 10 T Energies for cluster 96 (DiskRec, Energy, Occ, Kpnt) * Size: 1 155 * 1.68591864088141 * 0.000000000000000 * 10 T Energies for cluster 97 (DiskRec, Energy, Occ, Kpnt) * Size: 1 156 * 1.83099970386287 * 0.000000000000000 * 10 T RelaxElectrons: Ntot = 16.0000000000000 Exiting PAW program