Xtal Volume : 1000.00000000000 Lattice Vectors: A : 10.0000000000000 0.000000000000000 0.000000000000000 B : 0.000000000000000 10.0000000000000 0.000000000000000 C : 0.000000000000000 0.000000000000000 10.0000000000000 # Starting SCF on date 04/10/2007, 14:29:49.326 # Current Cartesian Positions in Bohr units #Atom_List CART_POSITION # P1 P 0.0000000E+00 0.0000000E+00 0.0000000E+00 # O1 O 1.8000000E+00 1.8000000E+00 1.8000000E+00 # O2 O -1.8000000E+00 -1.8000000E+00 1.8000000E+00 # O3 O -1.8000000E+00 1.8000000E+00 -1.8000000E+00 # O4 O 1.8000000E+00 -1.8000000E+00 -1.8000000E+00 # SCF results generated on date 04/10/2007, 14:34:21.601 RelaxElectrons: Converged in 20 iterations with a final Energy error of 5.176588047106634E-008 RelaxElectrons: Cohesive Energy: 1.66387983209165 RelaxElectrons: # iterations : 20 / 50 RelaxElectrons: Tolerance : 5.176588047106634E-008 / 1.000000000000000E-007 Energies for cluster 1 (DiskRec, Energy, Occ, Kpnt) * Size: 1 102 * -12.7172023141979 * 2.00000000000000 * 1 T Energies for cluster 2 (DiskRec, Energy, Occ, Kpnt) * Size: 3 103 * -9.20268186889919 * 2.00000000000000 * 1 T 104 * -9.20268173219164 * 2.00000000000000 * 1 T 105 * -9.20268172244380 * 2.00000000000000 * 1 T Energies for cluster 3 (DiskRec, Energy, Occ, Kpnt) * Size: 1 106 * -1.79607025322685 * 2.00000000000000 * 1 T Energies for cluster 4 (DiskRec, Energy, Occ, Kpnt) * Size: 3 107 * -1.64430329929102 * 2.00000000000000 * 1 T 108 * -1.64430329928979 * 2.00000000000000 * 1 T 109 * -1.64430329928735 * 2.00000000000000 * 1 T Energies for cluster 5 (DiskRec, Energy, Occ, Kpnt) * Size: 1 110 * -0.887070492499765 * 2.00000000000000 * 1 T Energies for cluster 6 (DiskRec, Energy, Occ, Kpnt) * Size: 3 111 * -0.678629464520830 * 2.00000000000000 * 1 T 112 * -0.678629458745157 * 2.00000000000000 * 1 T 113 * -0.678629457890116 * 2.00000000000000 * 1 T Energies for cluster 7 (DiskRec, Energy, Occ, Kpnt) * Size: 8 114 * -0.542228787337370 * 2.00000000000000 * 1 T 115 * -0.542228765748083 * 2.00000000000000 * 1 T 116 * -0.494644826793511 * 2.00000000000000 * 1 T 117 * -0.494644816170781 * 2.00000000000000 * 1 T 118 * -0.494644803903804 * 2.00000000000000 * 1 T 119 * -0.431395347151116 * 1.00000000000395 * 1 T 120 * -0.431395347151116 * 1.00000000000370 * 1 T 121 * -0.431395347151106 * 0.999999999992421 * 1 T Energies for cluster 8 (DiskRec, Energy, Occ, Kpnt) * Size: 1 122 * 2.799114178461732E-002 * 0.000000000000000 * 1 T Energies for cluster 9 (DiskRec, Energy, Occ, Kpnt) * Size: 4 123 * 0.241447415867294 * 0.000000000000000 * 1 T 124 * 0.241447416858300 * 0.000000000000000 * 1 T 125 * 0.241447501097128 * 0.000000000000000 * 1 T 126 * 0.277520620136967 * 0.000000000000000 * 1 T Energies for cluster 10 (DiskRec, Energy, Occ, Kpnt) * Size: 8 127 * 0.490953306097613 * 0.000000000000000 * 1 T 128 * 0.490953306213452 * 0.000000000000000 * 1 T 129 * 0.547803191094736 * 0.000000000000000 * 1 T 130 * 0.597281705735694 * 0.000000000000000 * 1 T 131 * 0.597281706754277 * 0.000000000000000 * 1 T 132 * 0.597281708535776 * 0.000000000000000 * 1 T 133 * 0.650580998360853 * 0.000000000000000 * 1 T 134 * 0.650580999151941 * 0.000000000000000 * 1 T Energies for cluster 11 (DiskRec, Energy, Occ, Kpnt) * Size: 6 135 * 0.837294301559932 * 0.000000000000000 * 1 T 136 * 0.837294301559934 * 0.000000000000000 * 1 T 137 * 0.837294301559936 * 0.000000000000000 * 1 T 138 * 0.868215421460345 * 0.000000000000000 * 1 T 139 * 0.868215421489211 * 0.000000000000000 * 1 T 140 * 0.868215421617085 * 0.000000000000000 * 1 T Energies for cluster 12 (DiskRec, Energy, Occ, Kpnt) * Size: 9 141 * 0.987097689691843 * 0.000000000000000 * 1 T 142 * 0.987097692548092 * 0.000000000000000 * 1 T 143 * 1.03824668083073 * 0.000000000000000 * 1 T 144 * 1.03824668084100 * 0.000000000000000 * 1 T 145 * 1.03824668087549 * 0.000000000000000 * 1 T 146 * 1.07703061830430 * 0.000000000000000 * 1 T 147 * 1.09470597560681 * 0.000000000000000 * 1 T 148 * 1.09470597561162 * 0.000000000000000 * 1 T 149 * 1.09470597568630 * 0.000000000000000 * 1 T Energies for cluster 13 (DiskRec, Energy, Occ, Kpnt) * Size: 1 150 * 1.23023297778084 * 0.000000000000000 * 1 T Energies for cluster 14 (DiskRec, Energy, Occ, Kpnt) * Size: 3 151 * 1.37181425012986 * 0.000000000000000 * 1 T 152 * 1.37181425264455 * 0.000000000000000 * 1 T 153 * 1.37181425465802 * 0.000000000000000 * 1 T Energies for cluster 15 (DiskRec, Energy, Occ, Kpnt) * Size: 8 154 * 1.50670081148660 * 0.000000000000000 * 1 T 155 * 1.50670084149756 * 0.000000000000000 * 1 T 156 * 1.50670088220342 * 0.000000000000000 * 1 T 157 * 1.56893806199541 * 0.000000000000000 * 1 T 158 * 1.56893806199542 * 0.000000000000000 * 1 T 159 * 1.56893806199542 * 0.000000000000000 * 1 T 160 * 1.61163096318431 * 0.000000000000000 * 1 T 161 * 1.61163096322949 * 0.000000000000000 * 1 T Energies for cluster 16 (DiskRec, Energy, Occ, Kpnt) * Size: 7 162 * 1.72623926789377 * 0.000000000000000 * 1 T 163 * 1.72623926843423 * 0.000000000000000 * 1 T 164 * 1.72623926931244 * 0.000000000000000 * 1 T 165 * 1.76490573290539 * 0.000000000000000 * 1 T 166 * 1.78861921047454 * 0.000000000000000 * 1 T 167 * 1.78861921047454 * 0.000000000000000 * 1 T 168 * 1.78861921047454 * 0.000000000000000 * 1 T Energies for cluster 17 (DiskRec, Energy, Occ, Kpnt) * Size: 3 169 * 1.88800459346012 * 0.000000000000000 * 1 T 170 * 1.89770826268897 * 0.000000000000000 * 1 T 171 * 1.89770826291174 * 0.000000000000000 * 1 T Energies for cluster 18 (DiskRec, Energy, Occ, Kpnt) * Size: 3 172 * 1.99072424783466 * 0.000000000000000 * 1 T 173 * 1.99072424839199 * 0.000000000000000 * 1 T 174 * 1.99072424993851 * 0.000000000000000 * 1 T Energies for cluster 19 (DiskRec, Energy, Occ, Kpnt) * Size: 18 175 * 2.10399238764842 * 0.000000000000000 * 1 T 176 * 2.10399238790032 * 0.000000000000000 * 1 T 177 * 2.10399238813181 * 0.000000000000000 * 1 T 178 * 2.12804780112395 * 0.000000000000000 * 1 T 179 * 2.12804780112396 * 0.000000000000000 * 1 T 180 * 2.12804780112396 * 0.000000000000000 * 1 T 181 * 2.16621222323606 * 0.000000000000000 * 1 T 182 * 2.16621222692005 * 0.000000000000000 * 1 T 183 * 2.16621223321675 * 0.000000000000000 * 1 T 184 * 2.16985136026320 * 0.000000000000000 * 1 T 185 * 2.16985136026321 * 0.000000000000000 * 1 T 186 * 2.16985136026321 * 0.000000000000000 * 1 T 187 * 2.21165498761808 * 0.000000000000000 * 1 T 188 * 2.21165498761879 * 0.000000000000000 * 1 T 189 * 2.22768843032059 * 0.000000000000000 * 1 T 190 * 2.25791274477037 * 0.000000000000000 * 1 T 191 * 2.25791274520952 * 0.000000000000000 * 1 T 192 * 2.25791274563773 * 0.000000000000000 * 1 T Energies for cluster 20 (DiskRec, Energy, Occ, Kpnt) * Size: 2 294 * 2.33151627090826 * 0.000000000000000 * 1 T 295 * 2.33151627395071 * 0.000000000000000 * 1 T Energies for cluster 21 (DiskRec, Energy, Occ, Kpnt) * Size: 3 296 * 2.44145790695550 * 0.000000000000000 * 1 T 297 * 2.44145790695551 * 0.000000000000000 * 1 T 298 * 2.44145790695551 * 0.000000000000000 * 1 T Energies for cluster 22 (DiskRec, Energy, Occ, Kpnt) * Size: 3 299 * 2.55434374997031 * 0.000000000000000 * 1 T 300 * 2.55434374999457 * 0.000000000000000 * 1 T 301 * 2.55434375004819 * 0.000000000000000 * 1 T Energies for cluster 23 (DiskRec, Energy, Occ, Kpnt) * Size: 2 302 * 2.67025852198005 * 0.000000000000000 * 1 T 303 * 2.67025852642183 * 0.000000000000000 * 1 T RelaxElectrons: Ntot = 37.0000000000001 Exiting PAW program