Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Mo bcc EAM_Dynamo_Smirnova_UMoXe__MO_679329885632_004 [3.1474145352800003] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.73707268 0. 0. ] [ 0. 15.73707268 0. ] [ 0. 0. 15.73707268]] Unrelaxed Cell Vector: [15.7370726764, 0.0, 15.7370726764, 0.0, 0.0, 15.7370726764] Unrelaxed Cell Energy: -1732.34273807 Energy of Unrelaxed Cell With Vacancy: -1732.34273807 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 10:38:16 -1722.638420 0.6795 FIRE: 1 10:38:16 -1722.674711 0.5884 FIRE: 2 10:38:16 -1722.729098 0.4211 FIRE: 3 10:38:16 -1722.775573 0.2040 FIRE: 4 10:38:16 -1722.794930 0.1011 FIRE: 5 10:38:16 -1722.787503 0.2079 FIRE: 6 10:38:16 -1722.788654 0.2001 FIRE: 7 10:38:16 -1722.790773 0.1849 FIRE: 8 10:38:16 -1722.793528 0.1629 FIRE: 9 10:38:16 -1722.796486 0.1348 FIRE: 10 10:38:16 -1722.799189 0.1017 FIRE: 11 10:38:16 -1722.801227 0.0649 FIRE: 12 10:38:16 -1722.802317 0.0260 FIRE: 13 10:38:16 -1722.802351 0.0218 FIRE: 14 10:38:17 -1722.802362 0.0216 FIRE: 15 10:38:17 -1722.802384 0.0211 FIRE: 16 10:38:17 -1722.802414 0.0204 FIRE: 17 10:38:17 -1722.802452 0.0195 FIRE: 18 10:38:17 -1722.802496 0.0184 FIRE: 19 10:38:17 -1722.802544 0.0171 FIRE: 20 10:38:17 -1722.802592 0.0156 FIRE: 21 10:38:17 -1722.802643 0.0137 FIRE: 22 10:38:17 -1722.802694 0.0115 FIRE: 23 10:38:17 -1722.802738 0.0088 FIRE: 24 10:38:17 -1722.802768 0.0056 FIRE: 25 10:38:17 -1722.802777 0.0034 FIRE: 26 10:38:17 -1722.802777 0.0034 FIRE: 27 10:38:17 -1722.802777 0.0033 FIRE: 28 10:38:17 -1722.802778 0.0033 FIRE: 29 10:38:17 -1722.802778 0.0032 FIRE: 30 10:38:17 -1722.802778 0.0031 FIRE: 31 10:38:17 -1722.802779 0.0029 FIRE: 32 10:38:17 -1722.802780 0.0028 FIRE: 33 10:38:17 -1722.802780 0.0026 FIRE: 34 10:38:17 -1722.802781 0.0024 FIRE: 35 10:38:17 -1722.802782 0.0021 FIRE: 36 10:38:17 -1722.802783 0.0017 FIRE: 37 10:38:17 -1722.802784 0.0013 FIRE: 38 10:38:17 -1722.802785 0.0011 FIRE: 39 10:38:17 -1722.802785 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.608385 Iterations: 258 Function evaluations: 516 Current VFE: 2.60838511716 Energy of Supercell: -1732.34273807 Unrelaxed Cell Volume: 3897.37191642 Current Relaxed Cell Volume: 3894.53418347 Current Relaxation Volume: 2.83773295437 Current Cell: [[1.57332523e+01 0.00000000e+00 0.00000000e+00] [8.22869379e-05 1.57332524e+01 0.00000000e+00] [2.27093605e-06 2.50126798e-05 1.57332522e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 10:38:24 -1722.804982 0.0030 FIRE: 1 10:38:24 -1722.804983 0.0026 FIRE: 2 10:38:24 -1722.804985 0.0018 FIRE: 3 10:38:24 -1722.804986 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.608381 Iterations: 226 Function evaluations: 453 Current VFE: 2.60838132329 Energy of Supercell: -1732.34273807 Unrelaxed Cell Volume: 3897.37191642 Current Relaxed Cell Volume: 3894.5312714 Current Relaxation Volume: 2.84064502705 Current Cell: [[1.57332482e+01 0.00000000e+00 0.00000000e+00] [1.30495964e-07 1.57332481e+01 0.00000000e+00] [7.11101113e-06 8.40484360e-07 1.57332488e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 10:38:33 -1722.804986 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.608381 Iterations: 124 Function evaluations: 296 Step Time Energy fmax FIRE: 0 10:38:38 -1722.804986 0.0008 FIRE: 1 10:38:38 -1722.804986 0.0007 FIRE: 2 10:38:38 -1722.804986 0.0005 FIRE: 3 10:38:38 -1722.804986 0.0003 FIRE: 4 10:38:38 -1722.804986 0.0001 FIRE: 5 10:38:38 -1722.804986 0.0002 FIRE: 6 10:38:38 -1722.804986 0.0002 FIRE: 7 10:38:38 -1722.804986 0.0002 FIRE: 8 10:38:38 -1722.804986 0.0001 FIRE: 9 10:38:38 -1722.804986 0.0001 FIRE: 10 10:38:38 -1722.804986 0.0001 FIRE: 11 10:38:38 -1722.804986 0.0001 FIRE: 12 10:38:38 -1722.804986 0.0000 FIRE: 13 10:38:38 -1722.804986 0.0000 FIRE: 14 10:38:38 -1722.804986 0.0000 FIRE: 15 10:38:38 -1722.804986 0.0000 FIRE: 16 10:38:38 -1722.804986 0.0000 FIRE: 17 10:38:38 -1722.804986 0.0000 FIRE: 18 10:38:38 -1722.804986 0.0000 FIRE: 19 10:38:38 -1722.804986 0.0000 Optimization terminated successfully. Current function value: 2.608381 Iterations: 206 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.60838064057 Vacancy Formation Energy (unrelaxed): 2.77494662798 Unrelaxed Cell Volume: 3897.37191642 Relaxed Cell Volume: 3894.5312714 Relaxation Volume: 2.84064502705 Relaxed Cell Vector: [15.733246220994042, 1.3540765173826965e-07, 15.73324608694139, 6.9303594529319874e-06, 8.512694073300768e-07, 15.733246208417832] Unrelaxed Cell Vector: [15.7370726764, 0.0, 15.7370726764, 0.0, 0.0, 15.7370726764] Relaxed Cell: [[1.57332462e+01 0.00000000e+00 0.00000000e+00] [1.35407652e-07 1.57332461e+01 0.00000000e+00] [6.93035945e-06 8.51269407e-07 1.57332462e+01]] Unrelaxed Cell: [[15.73707268 0. 0. ] [ 0. 15.73707268 0. ] [ 0. 0. 15.73707268]] Supercell Size: 6 Unrelaxed Cell: [[18.88448721 0. 0. ] [ 0. 18.88448721 0. ] [ 0. 0. 18.88448721]] Unrelaxed Cell Vector: [18.884487211680003, 0.0, 18.884487211680003, 0.0, 0.0, 18.884487211680003] Unrelaxed Cell Energy: -2993.48825138 Energy of Unrelaxed Cell With Vacancy: -2993.48825138 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 10:38:43 -2983.783934 0.6795 FIRE: 1 10:38:43 -2983.820225 0.5884 FIRE: 2 10:38:44 -2983.874616 0.4211 FIRE: 3 10:38:44 -2983.921084 0.2040 FIRE: 4 10:38:44 -2983.940401 0.1012 FIRE: 5 10:38:44 -2983.932959 0.2081 FIRE: 6 10:38:44 -2983.934125 0.2003 FIRE: 7 10:38:44 -2983.936276 0.1851 FIRE: 8 10:38:44 -2983.939078 0.1630 FIRE: 9 10:38:44 -2983.942100 0.1349 FIRE: 10 10:38:44 -2983.944881 0.1017 FIRE: 11 10:38:44 -2983.947006 0.0649 FIRE: 12 10:38:44 -2983.948189 0.0260 FIRE: 13 10:38:44 -2983.948314 0.0228 FIRE: 14 10:38:44 -2983.948325 0.0225 FIRE: 15 10:38:44 -2983.948346 0.0220 FIRE: 16 10:38:44 -2983.948377 0.0214 FIRE: 17 10:38:44 -2983.948415 0.0204 FIRE: 18 10:38:44 -2983.948459 0.0193 FIRE: 19 10:38:44 -2983.948507 0.0180 FIRE: 20 10:38:44 -2983.948556 0.0165 FIRE: 21 10:38:44 -2983.948610 0.0146 FIRE: 22 10:38:44 -2983.948664 0.0123 FIRE: 23 10:38:44 -2983.948715 0.0096 FIRE: 24 10:38:44 -2983.948755 0.0064 FIRE: 25 10:38:44 -2983.948778 0.0028 FIRE: 26 10:38:44 -2983.948782 0.0051 FIRE: 27 10:38:44 -2983.948783 0.0050 FIRE: 28 10:38:44 -2983.948784 0.0049 FIRE: 29 10:38:44 -2983.948786 0.0048 FIRE: 30 10:38:44 -2983.948788 0.0045 FIRE: 31 10:38:44 -2983.948790 0.0043 FIRE: 32 10:38:44 -2983.948793 0.0040 FIRE: 33 10:38:44 -2983.948796 0.0036 FIRE: 34 10:38:44 -2983.948799 0.0032 FIRE: 35 10:38:44 -2983.948803 0.0027 FIRE: 36 10:38:44 -2983.948807 0.0021 FIRE: 37 10:38:44 -2983.948810 0.0015 FIRE: 38 10:38:44 -2983.948814 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.608795 Iterations: 409 Function evaluations: 720 Current VFE: 2.60879541326 Energy of Supercell: -2993.48825138 Unrelaxed Cell Volume: 6734.65867158 Current Relaxed Cell Volume: 6731.82458506 Current Relaxation Volume: 2.83408651847 Current Cell: [[ 1.88818405e+01 0.00000000e+00 0.00000000e+00] [ 4.71743768e-05 1.88818361e+01 0.00000000e+00] [-3.14284467e-05 -9.23449640e-06 1.88818369e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 10:39:01 -2983.950085 0.0017 FIRE: 1 10:39:01 -2983.950086 0.0015 FIRE: 2 10:39:01 -2983.950089 0.0011 FIRE: 3 10:39:01 -2983.950092 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.608788 Iterations: 226 Function evaluations: 434 Current VFE: 2.60878833076 Energy of Supercell: -2993.48825138 Unrelaxed Cell Volume: 6734.65867158 Current Relaxed Cell Volume: 6731.82326886 Current Relaxation Volume: 2.83540272277 Current Cell: [[ 1.88818359e+01 0.00000000e+00 0.00000000e+00] [ 1.56977991e-06 1.88818372e+01 0.00000000e+00] [-3.49994136e-06 -1.88847886e-05 1.88818368e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 10:39:12 -2983.950092 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.608788 Iterations: 176 Function evaluations: 366 Step Time Energy fmax FIRE: 0 10:39:21 -2983.950092 0.0008 FIRE: 1 10:39:21 -2983.950093 0.0007 FIRE: 2 10:39:21 -2983.950094 0.0006 FIRE: 3 10:39:21 -2983.950095 0.0005 FIRE: 4 10:39:21 -2983.950097 0.0004 FIRE: 5 10:39:21 -2983.950097 0.0002 FIRE: 6 10:39:21 -2983.950098 0.0002 FIRE: 7 10:39:21 -2983.950098 0.0002 FIRE: 8 10:39:21 -2983.950098 0.0002 FIRE: 9 10:39:21 -2983.950098 0.0002 FIRE: 10 10:39:21 -2983.950098 0.0001 FIRE: 11 10:39:21 -2983.950098 0.0001 FIRE: 12 10:39:21 -2983.950098 0.0001 FIRE: 13 10:39:21 -2983.950098 0.0001 FIRE: 14 10:39:21 -2983.950098 0.0001 FIRE: 15 10:39:21 -2983.950098 0.0001 FIRE: 16 10:39:21 -2983.950098 0.0001 FIRE: 17 10:39:21 -2983.950098 0.0000 FIRE: 18 10:39:21 -2983.950098 0.0000 FIRE: 19 10:39:21 -2983.950098 0.0000 Optimization terminated successfully. Current function value: 2.608782 Iterations: 237 Function evaluations: 503 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.60878249267 Vacancy Formation Energy (unrelaxed): 2.77494662799 Unrelaxed Cell Volume: 6734.65867158 Relaxed Cell Volume: 6731.82326886 Relaxation Volume: 2.83540272277 Relaxed Cell Vector: [18.88183497097245, 2.0298281165781194e-06, 18.881834086792285, -5.295941868388942e-06, -1.0184970486507746e-07, 18.88183551560605] Unrelaxed Cell Vector: [18.884487211680003, 0.0, 18.884487211680003, 0.0, 0.0, 18.884487211680003] Relaxed Cell: [[ 1.88818350e+01 0.00000000e+00 0.00000000e+00] [ 2.02982812e-06 1.88818341e+01 0.00000000e+00] [-5.29594187e-06 -1.01849705e-07 1.88818355e+01]] Unrelaxed Cell: [[18.88448721 0. 0. ] [ 0. 18.88448721 0. ] [ 0. 0. 18.88448721]] Supercell Size: 7 Unrelaxed Cell: [[22.03190175 0. 0. ] [ 0. 22.03190175 0. ] [ 0. 0. 22.03190175]] Unrelaxed Cell Vector: [22.031901746960003, 0.0, 22.031901746960003, 0.0, 0.0, 22.031901746960003] Unrelaxed Cell Energy: -4753.54847324 Energy of Unrelaxed Cell With Vacancy: -4753.54847324 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 10:39:33 -4743.844156 0.6795 FIRE: 1 10:39:33 -4743.880447 0.5884 FIRE: 2 10:39:33 -4743.934838 0.4211 FIRE: 3 10:39:33 -4743.981307 0.2040 FIRE: 4 10:39:33 -4744.000622 0.1013 FIRE: 5 10:39:33 -4743.993167 0.2081 FIRE: 6 10:39:33 -4743.994333 0.2003 FIRE: 7 10:39:33 -4743.996485 0.1851 FIRE: 8 10:39:33 -4743.999289 0.1630 FIRE: 9 10:39:33 -4744.002318 0.1349 FIRE: 10 10:39:33 -4744.005111 0.1017 FIRE: 11 10:39:33 -4744.007260 0.0650 FIRE: 12 10:39:33 -4744.008478 0.0262 FIRE: 13 10:39:33 -4744.008663 0.0228 FIRE: 14 10:39:33 -4744.008675 0.0226 FIRE: 15 10:39:33 -4744.008698 0.0221 FIRE: 16 10:39:33 -4744.008730 0.0214 FIRE: 17 10:39:33 -4744.008772 0.0205 FIRE: 18 10:39:33 -4744.008819 0.0194 FIRE: 19 10:39:33 -4744.008871 0.0181 FIRE: 20 10:39:33 -4744.008925 0.0166 FIRE: 21 10:39:33 -4744.008984 0.0148 FIRE: 22 10:39:33 -4744.009046 0.0126 FIRE: 23 10:39:33 -4744.009104 0.0099 FIRE: 24 10:39:33 -4744.009153 0.0068 FIRE: 25 10:39:33 -4744.009188 0.0034 FIRE: 26 10:39:33 -4744.009206 0.0047 FIRE: 27 10:39:33 -4744.009212 0.0066 FIRE: 28 10:39:33 -4744.009214 0.0065 FIRE: 29 10:39:33 -4744.009217 0.0063 FIRE: 30 10:39:33 -4744.009221 0.0060 FIRE: 31 10:39:33 -4744.009226 0.0057 FIRE: 32 10:39:33 -4744.009232 0.0052 FIRE: 33 10:39:33 -4744.009239 0.0047 FIRE: 34 10:39:33 -4744.009246 0.0042 FIRE: 35 10:39:33 -4744.009254 0.0035 FIRE: 36 10:39:34 -4744.009262 0.0027 FIRE: 37 10:39:34 -4744.009270 0.0021 FIRE: 38 10:39:34 -4744.009277 0.0015 FIRE: 39 10:39:34 -4744.009283 0.0011 FIRE: 40 10:39:34 -4744.009287 0.0018 FIRE: 41 10:39:34 -4744.009290 0.0028 FIRE: 42 10:39:34 -4744.009292 0.0034 FIRE: 43 10:39:34 -4744.009295 0.0037 FIRE: 44 10:39:34 -4744.009300 0.0034 FIRE: 45 10:39:34 -4744.009304 0.0025 FIRE: 46 10:39:34 -4744.009306 0.0011 FIRE: 47 10:39:34 -4744.009306 0.0010 FIRE: 48 10:39:34 -4744.009306 0.0010 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.608994 Iterations: 481 Function evaluations: 823 Current VFE: 2.60899417891 Energy of Supercell: -4753.54847324 Unrelaxed Cell Volume: 10694.3885387 Current Relaxed Cell Volume: 10691.5547637 Current Relaxation Volume: 2.83377497498 Current Cell: [[ 2.20299544e+01 0.00000000e+00 0.00000000e+00] [ 1.15876990e-06 2.20299559e+01 0.00000000e+00] [-1.26203615e-06 -2.15126124e-06 2.20299565e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 10:39:59 -4744.010108 0.0019 FIRE: 1 10:39:59 -4744.010109 0.0016 FIRE: 2 10:39:59 -4744.010110 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.608993 Iterations: 118 Function evaluations: 294 Current VFE: 2.60899262743 Energy of Supercell: -4753.54847324 Unrelaxed Cell Volume: 10694.3885387 Current Relaxed Cell Volume: 10691.554207 Current Relaxation Volume: 2.83433166997 Current Cell: [[ 2.20299554e+01 0.00000000e+00 0.00000000e+00] [ 1.16148578e-06 2.20299550e+01 0.00000000e+00] [-1.29260110e-06 -2.17647136e-06 2.20299552e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 10:40:07 -4744.010110 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.608993 Iterations: 124 Function evaluations: 296 Step Time Energy fmax FIRE: 0 10:40:17 -4744.010110 0.0010 FIRE: 1 10:40:17 -4744.010110 0.0008 FIRE: 2 10:40:17 -4744.010110 0.0005 FIRE: 3 10:40:17 -4744.010111 0.0002 FIRE: 4 10:40:17 -4744.010111 0.0002 FIRE: 5 10:40:17 -4744.010111 0.0005 FIRE: 6 10:40:17 -4744.010111 0.0005 FIRE: 7 10:40:17 -4744.010111 0.0005 FIRE: 8 10:40:17 -4744.010111 0.0004 FIRE: 9 10:40:17 -4744.010111 0.0003 FIRE: 10 10:40:17 -4744.010111 0.0002 FIRE: 11 10:40:17 -4744.010111 0.0002 FIRE: 12 10:40:17 -4744.010111 0.0001 FIRE: 13 10:40:17 -4744.010111 0.0001 FIRE: 14 10:40:17 -4744.010111 0.0001 FIRE: 15 10:40:17 -4744.010111 0.0001 FIRE: 16 10:40:17 -4744.010111 0.0001 FIRE: 17 10:40:17 -4744.010111 0.0001 FIRE: 18 10:40:17 -4744.010111 0.0001 FIRE: 19 10:40:17 -4744.010111 0.0001 Optimization terminated successfully. Current function value: 2.608991 Iterations: 168 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.60899135928 Vacancy Formation Energy (unrelaxed): 2.77494662798 Unrelaxed Cell Volume: 10694.3885387 Relaxed Cell Volume: 10691.554207 Relaxation Volume: 2.83433166997 Relaxed Cell Vector: [22.029954413868836, 1.1760026466377988e-06, 22.02995622260272, -1.3087625556412233e-06, -2.2036793885429963e-06, 22.029953287581463] Unrelaxed Cell Vector: [22.031901746960003, 0.0, 22.031901746960003, 0.0, 0.0, 22.031901746960003] Relaxed Cell: [[ 2.20299544e+01 0.00000000e+00 0.00000000e+00] [ 1.17600265e-06 2.20299562e+01 0.00000000e+00] [-1.30876256e-06 -2.20367939e-06 2.20299533e+01]] Unrelaxed Cell: [[22.03190175 0. 0. ] [ 0. 22.03190175 0. ] [ 0. 0. 22.03190175]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.774946627981535, 2.7749466279865374, 2.7749466279792614] Formation Energy By Size: [2.6083806405661107, 2.608782492674436, 2.60899135928139] Relaxation Volume By Size: [2.8406450270476853, 2.8354027227669576, 2.8343316699720162] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.77494663 2.77494663] Fitting Results: (array([ 2.77494663e+00, -1.48438956e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.60838064 2.60878249] Fitting Results: (array([ 2.60933449, -0.11923085]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.84064503 2.83540272] Fitting Results: (array([2.82820176, 1.55540896]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.77494663 2.77494663] Fitting Results: (array([2.77494663e+00, 4.24448895e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.60878249 2.60899136] Fitting Results: (array([ 2.6093466 , -0.12184653]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.83540272 2.83433167] Fitting Results: (array([2.83251004, 0.62482015]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.77494663 2.77494663 2.77494663] Fitting Results: (array([2.77494663e+00, 1.78613285e-10]), array([2.72841131e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.60838064 2.60878249 2.60899136] Fitting Results: (array([ 2.60933992, -0.11999008]), array([5.68783733e-12]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.84064503 2.83540272 2.83433167] Fitting Results: (array([2.83013315, 1.28529254]), array([7.19933518e-07]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.77494663 2.77494663 2.77494663] Fitting Results: (array([ 2.77494663e+00, 3.49699192e-08, -1.48315820e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.60838064 2.60878249 2.60899136] Fitting Results: (array([ 2.60935929, -0.13587516, 0.06771831]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.84064503 2.83540272 2.83433167] Fitting Results: (array([ 2.83702678, -4.36618501, 24.09232721]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.77494663 2.77494663 2.77494663] Fitting Results: (array([ 2.77494663e+00, 1.82606417e-08, -3.47690309e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.60838064 2.60878249 2.60899136] Fitting Results: (array([ 2.60935581, -0.12824601, 0.15874909]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.84064503 2.83540272 2.83433167] Fitting Results: (array([ 2.8357874 , -1.65194063, 56.47859206]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.77494663 2.77494663 2.77494663] Fitting Results: (array([ 2.77494663e+00, 1.27457347e-08, -1.12671529e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.60838064 2.60878249 2.60899136] Fitting Results: (array([ 2.60935354, -0.125728 , 0.51443778]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.84064503 2.83540272 2.83433167] Fitting Results: (array([ 2.83498038, -0.75610265, 183.02291372]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([2.77494662799341, 2.774946627966886]) list([2.7749466279815196]) list([2.7749466279390806]) list([2.7749466279467097]) list([2.7749466279516795])] Formation Energy Fits By Size: [list([2.60933448732873, 2.609346596975107]) list([2.609339916053796]) list([2.6093592925721145]) list([2.609355808940527]) list([2.6093535405796815])] Relaxation Volume Fits By Size: [list([2.8282017553483763, 2.832510036871958]) list([2.830133147493998]) list([2.8370267836305527]) list([2.8357874026330565]) list([2.8349803817822714])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 2.774946627966886 "source-unit" "eV" "source-std-uncert-value" 1.2681475712589988e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "host-b" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "host-c" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.9293709522589815 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.609346596975107 "source-unit" "eV" "source-std-uncert-value" 1.2758776651282158e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "host-b" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "host-c" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.9293709522589815 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.832510036871958 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004590642562137201 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "host-b" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "host-c" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } } ]