Xtal Volume : 301.987406250000 Lattice Vectors: A : 5.32500000000000 5.32500000000000 0.000000000000000 B : 0.000000000000000 5.32500000000000 5.32500000000000 C : 5.32500000000000 0.000000000000000 5.32500000000000 # Starting SCF on date 07/01/2005, 16:06:41.603 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # I1 I 0.0000000E+00 0.0000000E+00 0.0000000E+00 # Li1 Li 5.3250000E+00 5.3250000E+00 5.3250000E+00 # SCF results generated on date 07/01/2005, 16:11:58.601 RelaxElectrons: Converged in 26 iterations with a final Energy error of 2.292333647346823E-006 RelaxElectrons: Cohesive Energy: 0.476419014418980 RelaxElectrons: # iterations : 26 / 100 RelaxElectrons: Tolerance : 2.292333647346823E-006 / 1.000000000000000E-005 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 5 85 * -3.54186604340690 * 6.250000000000000E-002 * 1 T 86 * -3.54186604339816 * 6.250000000000000E-002 * 1 T 87 * -3.54118097917331 * 6.250000000000000E-002 * 1 T 88 * -3.54117675910522 * 6.250000000000000E-002 * 1 T 89 * -3.54117675909937 * 6.250000000000000E-002 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 1 90 * -3.34416752316095 * 6.250000000000000E-002 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 1 91 * -0.922037203341731 * 6.250000000000000E-002 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 3 92 * -0.163137347299509 * 6.250000000000000E-002 * 1 T 93 * -0.105191088760371 * 6.250000000000000E-002 * 1 T 94 * -0.105191088760364 * 6.250000000000000E-002 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 1 95 * 7.940922081461920E-002 * 0.000000000000000 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 3 96 * 0.537715722840496 * 0.000000000000000 * 1 T 156 * 0.556938102452787 * 0.000000000000000 * 1 T 157 * 0.556938102452794 * 0.000000000000000 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 5 54 * -3.54186684835387 * 0.187500000000000 * 2 T 99 * -3.54186186042137 * 0.187500000000000 * 2 T 100 * -3.54116302006681 * 0.187500000000000 * 2 T 101 * -3.54114560979208 * 0.187500000000000 * 2 T 102 * -3.54113568730070 * 0.187500000000000 * 2 T Energies for cluster 8 (DiskRec, Energy, Occ, Kpnt) * Size: 1 103 * -3.34411799049349 * 0.187500000000000 * 2 T Energies for cluster 9 (DiskRec, Energy, Occ, Kpnt) * Size: 1 104 * -0.879411823218941 * 0.187500000000000 * 2 T Energies for cluster 10 (DiskRec, Energy, Occ, Kpnt) * Size: 1 105 * -0.302489808842770 * 0.187500000000000 * 2 T Energies for cluster 11 (DiskRec, Energy, Occ, Kpnt) * Size: 1 106 * -0.181515902523232 * 0.187500000000000 * 2 T Energies for cluster 12 (DiskRec, Energy, Occ, Kpnt) * Size: 1 107 * -0.110428393338282 * 0.187500000000000 * 2 T Energies for cluster 13 (DiskRec, Energy, Occ, Kpnt) * Size: 1 108 * 0.130004007217280 * 0.000000000000000 * 2 T Energies for cluster 14 (DiskRec, Energy, Occ, Kpnt) * Size: 2 109 * 0.452745633843965 * 0.000000000000000 * 2 T 110 * 0.473292678216972 * 0.000000000000000 * 2 T Energies for cluster 15 (DiskRec, Energy, Occ, Kpnt) * Size: 5 68 * -3.54187370987551 * 0.187500000000000 * 3 T 111 * -3.54185547680753 * 0.187500000000000 * 3 T 112 * -3.54115239323408 * 0.187500000000000 * 3 T 113 * -3.54112400416317 * 0.187500000000000 * 3 T 114 * -3.54111374594802 * 0.187500000000000 * 3 T Energies for cluster 16 (DiskRec, Energy, Occ, Kpnt) * Size: 1 115 * -3.34408667448705 * 0.187500000000000 * 3 T Energies for cluster 17 (DiskRec, Energy, Occ, Kpnt) * Size: 1 116 * -0.846850398185877 * 0.187500000000000 * 3 T Energies for cluster 18 (DiskRec, Energy, Occ, Kpnt) * Size: 1 117 * -0.387226229240167 * 0.187500000000000 * 3 T Energies for cluster 19 (DiskRec, Energy, Occ, Kpnt) * Size: 2 118 * -0.177198312252097 * 0.187500000000000 * 3 T 119 * -0.147658165619579 * 0.187500000000000 * 3 T Energies for cluster 20 (DiskRec, Energy, Occ, Kpnt) * Size: 1 120 * 0.137463640689150 * 0.000000000000000 * 3 T Energies for cluster 21 (DiskRec, Energy, Occ, Kpnt) * Size: 2 121 * 0.407256474487321 * 0.000000000000000 * 3 T 122 * 0.461855233041698 * 0.000000000000000 * 3 T Energies for cluster 22 (DiskRec, Energy, Occ, Kpnt) * Size: 5 83 * -3.54187741996297 * 0.187500000000000 * 4 T 123 * -3.54185313501284 * 0.187500000000000 * 4 T 124 * -3.54118702176944 * 0.187500000000000 * 4 T 125 * -3.54114888171975 * 0.187500000000000 * 4 T 126 * -3.54114644985725 * 0.187500000000000 * 4 T Energies for cluster 23 (DiskRec, Energy, Occ, Kpnt) * Size: 1 135 * -3.34413619931216 * 0.187500000000000 * 4 T Energies for cluster 24 (DiskRec, Energy, Occ, Kpnt) * Size: 1 136 * -0.898626294293031 * 0.187500000000000 * 4 T Energies for cluster 25 (DiskRec, Energy, Occ, Kpnt) * Size: 1 137 * -0.239728063385701 * 0.187500000000000 * 4 T Energies for cluster 26 (DiskRec, Energy, Occ, Kpnt) * Size: 2 138 * -0.142958133739600 * 0.187500000000000 * 4 T 139 * -0.133912634298699 * 0.187500000000000 * 4 T Energies for cluster 27 (DiskRec, Energy, Occ, Kpnt) * Size: 1 140 * 0.128842357166463 * 0.000000000000000 * 4 T Energies for cluster 28 (DiskRec, Energy, Occ, Kpnt) * Size: 2 154 * 0.442026613651568 * 0.000000000000000 * 4 T 155 * 0.483631245931706 * 0.000000000000000 * 4 T Energies for cluster 29 (DiskRec, Energy, Occ, Kpnt) * Size: 5 97 * -3.54190272220872 * 0.187500000000000 * 5 T 142 * -3.54183439068027 * 0.187500000000000 * 5 T 143 * -3.54119831658986 * 0.187500000000000 * 5 T 144 * -3.54110682330618 * 0.187500000000000 * 5 T 145 * -3.54110402976315 * 0.187500000000000 * 5 T Energies for cluster 30 (DiskRec, Energy, Occ, Kpnt) * Size: 1 146 * -3.34407289943464 * 0.187500000000000 * 5 T Energies for cluster 31 (DiskRec, Energy, Occ, Kpnt) * Size: 1 147 * -0.858432024778966 * 0.187500000000000 * 5 T Energies for cluster 32 (DiskRec, Energy, Occ, Kpnt) * Size: 1 148 * -0.319034244990127 * 0.187500000000000 * 5 T Energies for cluster 33 (DiskRec, Energy, Occ, Kpnt) * Size: 2 149 * -0.203004180429353 * 0.187500000000000 * 5 T 150 * -0.188855268060634 * 0.187500000000000 * 5 T Energies for cluster 34 (DiskRec, Energy, Occ, Kpnt) * Size: 1 151 * 0.174994831016832 * 0.000000000000000 * 5 T Energies for cluster 35 (DiskRec, Energy, Occ, Kpnt) * Size: 2 152 * 0.383968958086687 * 0.000000000000000 * 5 T 153 * 0.425965669659142 * 0.000000000000000 * 5 T Energies for cluster 36 (DiskRec, Energy, Occ, Kpnt) * Size: 5 56 * -3.54190642857378 * 0.375000000000000 * 6 T 70 * -3.54183532640418 * 0.375000000000000 * 6 T 82 * -3.54116805118649 * 0.375000000000000 * 6 T 84 * -3.54111404380217 * 0.375000000000000 * 6 T 98 * -3.54107531076295 * 0.375000000000000 * 6 T Energies for cluster 37 (DiskRec, Energy, Occ, Kpnt) * Size: 1 127 * -3.34402814890533 * 0.375000000000000 * 6 T Energies for cluster 38 (DiskRec, Energy, Occ, Kpnt) * Size: 1 128 * -0.821872076536761 * 0.375000000000000 * 6 T Energies for cluster 39 (DiskRec, Energy, Occ, Kpnt) * Size: 2 129 * -0.356429665520080 * 0.375000000000000 * 6 T 130 * -0.293709016017797 * 0.375000000000000 * 6 T Energies for cluster 40 (DiskRec, Energy, Occ, Kpnt) * Size: 1 131 * -0.208818339043926 * 0.375000000000000 * 6 T Energies for cluster 41 (DiskRec, Energy, Occ, Kpnt) * Size: 1 132 * 0.187785592944392 * 0.000000000000000 * 6 T Energies for cluster 42 (DiskRec, Energy, Occ, Kpnt) * Size: 1 133 * 0.417602455968689 * 0.000000000000000 * 6 T Energies for cluster 43 (DiskRec, Energy, Occ, Kpnt) * Size: 1 141 * 0.517900209326877 * 0.000000000000000 * 6 T Energies for cluster 44 (DiskRec, Energy, Occ, Kpnt) * Size: 5 17 * -3.54188572164507 * 0.375000000000000 * 7 T 18 * -3.54184759255636 * 0.375000000000000 * 7 T 19 * -3.54116368693108 * 0.375000000000000 * 7 T 20 * -3.54112275861545 * 0.375000000000000 * 7 T 21 * -3.54110616250759 * 0.375000000000000 * 7 T Energies for cluster 45 (DiskRec, Energy, Occ, Kpnt) * Size: 1 22 * -3.34407323194882 * 0.375000000000000 * 7 T Energies for cluster 46 (DiskRec, Energy, Occ, Kpnt) * Size: 1 23 * -0.848100046304415 * 0.375000000000000 * 7 T Energies for cluster 47 (DiskRec, Energy, Occ, Kpnt) * Size: 1 24 * -0.346004475882263 * 0.375000000000000 * 7 T Energies for cluster 48 (DiskRec, Energy, Occ, Kpnt) * Size: 1 25 * -0.238385647729323 * 0.375000000000000 * 7 T Energies for cluster 49 (DiskRec, Energy, Occ, Kpnt) * Size: 1 26 * -0.159400917102705 * 0.375000000000000 * 7 T Energies for cluster 50 (DiskRec, Energy, Occ, Kpnt) * Size: 1 27 * 0.166447291503615 * 0.000000000000000 * 7 T Energies for cluster 51 (DiskRec, Energy, Occ, Kpnt) * Size: 1 28 * 0.409559671892627 * 0.000000000000000 * 7 T Energies for cluster 52 (DiskRec, Energy, Occ, Kpnt) * Size: 1 134 * 0.508451058747728 * 0.000000000000000 * 7 T Energies for cluster 53 (DiskRec, Energy, Occ, Kpnt) * Size: 5 14 * -3.54192713937207 * 0.187500000000000 * 8 T 29 * -3.54182081569146 * 0.187500000000000 * 8 T 30 * -3.54120633749789 * 0.187500000000000 * 8 T 31 * -3.54107710550654 * 0.187500000000000 * 8 T 32 * -3.54107431961512 * 0.187500000000000 * 8 T Energies for cluster 54 (DiskRec, Energy, Occ, Kpnt) * Size: 1 33 * -3.34401471292063 * 0.187500000000000 * 8 T Energies for cluster 55 (DiskRec, Energy, Occ, Kpnt) * Size: 1 34 * -0.821696322676916 * 0.187500000000000 * 8 T Energies for cluster 56 (DiskRec, Energy, Occ, Kpnt) * Size: 1 35 * -0.380607656062380 * 0.187500000000000 * 8 T Energies for cluster 57 (DiskRec, Energy, Occ, Kpnt) * Size: 2 36 * -0.248216200722556 * 0.187500000000000 * 8 T 37 * -0.217452566369582 * 0.187500000000000 * 8 T Energies for cluster 58 (DiskRec, Energy, Occ, Kpnt) * Size: 1 38 * 0.178832881079449 * 0.000000000000000 * 8 T Energies for cluster 59 (DiskRec, Energy, Occ, Kpnt) * Size: 2 39 * 0.380746356832892 * 0.000000000000000 * 8 T 40 * 0.410189882303013 * 0.000000000000000 * 8 T Energies for cluster 60 (DiskRec, Energy, Occ, Kpnt) * Size: 5 16 * -3.54186326495593 * 6.250000000000000E-002 * 9 T 42 * -3.54186326494720 * 6.250000000000000E-002 * 9 T 43 * -3.54115780675452 * 6.250000000000000E-002 * 9 T 44 * -3.54113129405610 * 6.250000000000000E-002 * 9 T 45 * -3.54113129405022 * 6.250000000000000E-002 * 9 T Energies for cluster 61 (DiskRec, Energy, Occ, Kpnt) * Size: 1 46 * -3.34411289306829 * 6.250000000000000E-002 * 9 T Energies for cluster 62 (DiskRec, Energy, Occ, Kpnt) * Size: 1 47 * -0.866203861790613 * 6.250000000000000E-002 * 9 T Energies for cluster 63 (DiskRec, Energy, Occ, Kpnt) * Size: 1 48 * -0.362997637736798 * 6.250000000000000E-002 * 9 T Energies for cluster 64 (DiskRec, Energy, Occ, Kpnt) * Size: 2 49 * -0.125339315217733 * 6.250000000000000E-002 * 9 T 50 * -0.125339315217726 * 6.250000000000000E-002 * 9 T Energies for cluster 65 (DiskRec, Energy, Occ, Kpnt) * Size: 1 51 * 0.106526629977122 * 0.000000000000000 * 9 T Energies for cluster 66 (DiskRec, Energy, Occ, Kpnt) * Size: 2 52 * 0.439023273869754 * 0.000000000000000 * 9 T 53 * 0.439023273869764 * 0.000000000000000 * 9 T Energies for cluster 67 (DiskRec, Energy, Occ, Kpnt) * Size: 5 15 * -3.54188711745620 * 0.187500000000000 * 10 T 55 * -3.54184810250049 * 0.187500000000000 * 10 T 57 * -3.54114929268925 * 0.187500000000000 * 10 T 58 * -3.54111867527190 * 0.187500000000000 * 10 T 59 * -3.54110317614849 * 0.187500000000000 * 10 T Energies for cluster 68 (DiskRec, Energy, Occ, Kpnt) * Size: 1 60 * -3.34405469416916 * 0.187500000000000 * 10 T Energies for cluster 69 (DiskRec, Energy, Occ, Kpnt) * Size: 1 61 * -0.832937447114438 * 0.187500000000000 * 10 T Energies for cluster 70 (DiskRec, Energy, Occ, Kpnt) * Size: 1 62 * -0.359114391227321 * 0.187500000000000 * 10 T Energies for cluster 71 (DiskRec, Energy, Occ, Kpnt) * Size: 1 63 * -0.279601684567466 * 0.187500000000000 * 10 T Energies for cluster 72 (DiskRec, Energy, Occ, Kpnt) * Size: 1 64 * -0.163781150482312 * 0.187500000000000 * 10 T Energies for cluster 73 (DiskRec, Energy, Occ, Kpnt) * Size: 1 65 * 0.167443133668285 * 0.000000000000000 * 10 T Energies for cluster 74 (DiskRec, Energy, Occ, Kpnt) * Size: 1 66 * 0.412954606188825 * 0.000000000000000 * 10 T Energies for cluster 75 (DiskRec, Energy, Occ, Kpnt) * Size: 1 67 * 0.506645946987658 * 0.000000000000000 * 10 T RelaxElectrons: Ntot = 20.0000000000000 Exiting PAW program