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: Fe bcc EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005 [2.855324655771256] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.27662328 0. 0. ] [ 0. 14.27662328 0. ] [ 0. 0. 14.27662328]] Unrelaxed Cell Vector: [14.27662327885628, 0.0, 14.27662327885628, 0.0, 0.0, 14.27662327885628] Unrelaxed Cell Energy: -1030.6087751834787 Energy of Unrelaxed Cell With Vacancy: -1030.6087751834787 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:41 -1024.649981* 0.3779 FIRE: 1 15:53:41 -1024.662344* 0.3501 FIRE: 2 15:53:41 -1024.683676* 0.2973 FIRE: 3 15:53:41 -1024.708478* 0.2249 FIRE: 4 15:53:42 -1024.731202* 0.1414 FIRE: 5 15:53:42 -1024.748302* 0.0985 FIRE: 6 15:53:42 -1024.758990* 0.0897 FIRE: 7 15:53:42 -1024.763985* 0.0665 FIRE: 8 15:53:42 -1024.764220* 0.0896 FIRE: 9 15:53:42 -1024.764609* 0.0873 FIRE: 10 15:53:42 -1024.765349* 0.0827 FIRE: 11 15:53:42 -1024.766365* 0.0759 FIRE: 12 15:53:42 -1024.767558* 0.0672 FIRE: 13 15:53:42 -1024.768812* 0.0568 FIRE: 14 15:53:42 -1024.770008* 0.0450 FIRE: 15 15:53:42 -1024.771041* 0.0322 FIRE: 16 15:53:42 -1024.771896* 0.0175 FIRE: 17 15:53:42 -1024.772424* 0.0118 FIRE: 18 15:53:42 -1024.772536* 0.0137 FIRE: 19 15:53:42 -1024.772546* 0.0135 FIRE: 20 15:53:42 -1024.772564* 0.0131 FIRE: 21 15:53:42 -1024.772591* 0.0124 FIRE: 22 15:53:42 -1024.772624* 0.0116 FIRE: 23 15:53:42 -1024.772662* 0.0106 FIRE: 24 15:53:42 -1024.772703* 0.0094 FIRE: 25 15:53:42 -1024.772743* 0.0080 FIRE: 26 15:53:42 -1024.772787* 0.0064 FIRE: 27 15:53:42 -1024.772829* 0.0046 FIRE: 28 15:53:42 -1024.772866* 0.0032 FIRE: 29 15:53:42 -1024.772892* 0.0025 FIRE: 30 15:53:42 -1024.772904* 0.0034 FIRE: 31 15:53:42 -1024.772904* 0.0042 FIRE: 32 15:53:42 -1024.772904* 0.0042 FIRE: 33 15:53:42 -1024.772906* 0.0041 FIRE: 34 15:53:42 -1024.772908* 0.0039 FIRE: 35 15:53:42 -1024.772911* 0.0037 FIRE: 36 15:53:42 -1024.772914* 0.0035 FIRE: 37 15:53:42 -1024.772917* 0.0032 FIRE: 38 15:53:42 -1024.772921* 0.0030 FIRE: 39 15:53:42 -1024.772924* 0.0026 FIRE: 40 15:53:42 -1024.772928* 0.0023 FIRE: 41 15:53:42 -1024.772932* 0.0018 FIRE: 42 15:53:42 -1024.772936* 0.0013 FIRE: 43 15:53:42 -1024.772938* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712048 Iterations: 269 Function evaluations: 522 Current VFE: 1.7120478534779977 Energy of Supercell: -1030.6087751834787 Unrelaxed Cell Volume: 2909.88951371508 Current Relaxed Cell Volume: 2907.2153924706954 Current Relaxation Volume: 2.6741212443844233 Current Cell: [[1.42722483e+01 0.00000000e+00 0.00000000e+00] [6.20989421e-05 1.42722487e+01 0.00000000e+00] [4.00847074e-05 3.81327866e-05 1.42722489e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:44 -1024.774292* 0.0033 FIRE: 1 15:53:44 -1024.774294* 0.0031 FIRE: 2 15:53:44 -1024.774297* 0.0026 FIRE: 3 15:53:44 -1024.774300* 0.0020 FIRE: 4 15:53:44 -1024.774303* 0.0013 FIRE: 5 15:53:44 -1024.774306* 0.0013 FIRE: 6 15:53:44 -1024.774309* 0.0010 FIRE: 7 15:53:44 -1024.774311* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712029 Iterations: 302 Function evaluations: 562 Current VFE: 1.7120292290724137 Energy of Supercell: -1030.6087751834787 Unrelaxed Cell Volume: 2909.88951371508 Current Relaxed Cell Volume: 2907.198792797381 Current Relaxation Volume: 2.6907209176988545 Current Cell: [[ 1.42722226e+01 0.00000000e+00 0.00000000e+00] [ 1.34361359e-05 1.42722225e+01 0.00000000e+00] [-5.66303245e-06 4.67046583e-05 1.42722194e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:47 -1024.774311* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712029 Iterations: 184 Function evaluations: 377 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:48 -1024.774311* 0.0009 FIRE: 1 15:53:48 -1024.774311* 0.0008 FIRE: 2 15:53:48 -1024.774311* 0.0006 FIRE: 3 15:53:48 -1024.774312* 0.0004 FIRE: 4 15:53:48 -1024.774312* 0.0003 FIRE: 5 15:53:48 -1024.774312* 0.0005 FIRE: 6 15:53:48 -1024.774312* 0.0006 FIRE: 7 15:53:48 -1024.774313* 0.0005 FIRE: 8 15:53:48 -1024.774313* 0.0004 FIRE: 9 15:53:48 -1024.774313* 0.0002 FIRE: 10 15:53:48 -1024.774313* 0.0002 FIRE: 11 15:53:48 -1024.774313* 0.0002 FIRE: 12 15:53:48 -1024.774313* 0.0002 FIRE: 13 15:53:48 -1024.774313* 0.0001 FIRE: 14 15:53:48 -1024.774313* 0.0001 FIRE: 15 15:53:48 -1024.774313* 0.0001 FIRE: 16 15:53:48 -1024.774313* 0.0000 FIRE: 17 15:53:48 -1024.774313* 0.0000 FIRE: 18 15:53:48 -1024.774313* 0.0001 FIRE: 19 15:53:48 -1024.774313* 0.0001 FIRE: 20 15:53:48 -1024.774313* 0.0001 Optimization terminated successfully. Current function value: 1.712027 Iterations: 335 Function evaluations: 640 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7120272549248057 Vacancy Formation Energy (unrelaxed): 1.836359399452931 Unrelaxed Cell Volume: 2909.88951371508 Relaxed Cell Volume: 2907.198792797381 Relaxation Volume: 2.6907209176988545 Relaxed Cell Vector: [14.272216967443413, -6.970873054801598e-07, 14.27221977855981, -2.211086503435123e-06, 5.664877148358872e-07, 14.272219609088095] Unrelaxed Cell Vector: [14.27662327885628, 0.0, 14.27662327885628, 0.0, 0.0, 14.27662327885628] Relaxed Cell: [[ 1.42722170e+01 0.00000000e+00 0.00000000e+00] [-6.97087305e-07 1.42722198e+01 0.00000000e+00] [-2.21108650e-06 5.66487715e-07 1.42722196e+01]] Unrelaxed Cell: [[14.27662328 0. 0. ] [ 0. 14.27662328 0. ] [ 0. 0. 14.27662328]] Supercell Size: 6 Unrelaxed Cell: [[17.13194793 0. 0. ] [ 0. 17.13194793 0. ] [ 0. 0. 17.13194793]] Unrelaxed Cell Vector: [17.131947934627537, 0.0, 17.131947934627537, 0.0, 0.0, 17.131947934627537] Unrelaxed Cell Energy: -1780.8919635164723 Energy of Unrelaxed Cell With Vacancy: -1780.8919635164723 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:51 -1774.933169* 0.3779 FIRE: 1 15:53:51 -1774.945532* 0.3501 FIRE: 2 15:53:51 -1774.966864* 0.2973 FIRE: 3 15:53:51 -1774.991666* 0.2249 FIRE: 4 15:53:51 -1775.014391* 0.1414 FIRE: 5 15:53:51 -1775.031492* 0.0985 FIRE: 6 15:53:51 -1775.042182* 0.0897 FIRE: 7 15:53:51 -1775.047181* 0.0665 FIRE: 8 15:53:51 -1775.047419* 0.0896 FIRE: 9 15:53:51 -1775.047809* 0.0872 FIRE: 10 15:53:51 -1775.048550* 0.0826 FIRE: 11 15:53:51 -1775.049568* 0.0759 FIRE: 12 15:53:51 -1775.050764* 0.0672 FIRE: 13 15:53:51 -1775.052024* 0.0568 FIRE: 14 15:53:51 -1775.053230* 0.0450 FIRE: 15 15:53:51 -1775.054277* 0.0322 FIRE: 16 15:53:51 -1775.055154* 0.0175 FIRE: 17 15:53:51 -1775.055721* 0.0119 FIRE: 18 15:53:51 -1775.055896* 0.0137 FIRE: 19 15:53:51 -1775.055908* 0.0135 FIRE: 20 15:53:51 -1775.055930* 0.0130 FIRE: 21 15:53:51 -1775.055962* 0.0124 FIRE: 22 15:53:51 -1775.056002* 0.0116 FIRE: 23 15:53:51 -1775.056049* 0.0105 FIRE: 24 15:53:51 -1775.056099* 0.0094 FIRE: 25 15:53:51 -1775.056152* 0.0081 FIRE: 26 15:53:51 -1775.056209* 0.0065 FIRE: 27 15:53:51 -1775.056269* 0.0046 FIRE: 28 15:53:51 -1775.056328* 0.0036 FIRE: 29 15:53:51 -1775.056380* 0.0029 FIRE: 30 15:53:51 -1775.056422* 0.0039 FIRE: 31 15:53:51 -1775.056452* 0.0047 FIRE: 32 15:53:51 -1775.056476* 0.0056 FIRE: 33 15:53:51 -1775.056496* 0.0061 FIRE: 34 15:53:51 -1775.056519* 0.0057 FIRE: 35 15:53:51 -1775.056541* 0.0044 FIRE: 36 15:53:51 -1775.056557* 0.0023 FIRE: 37 15:53:51 -1775.056556* 0.0024 FIRE: 38 15:53:51 -1775.056557* 0.0023 FIRE: 39 15:53:51 -1775.056560* 0.0022 FIRE: 40 15:53:51 -1775.056564* 0.0020 FIRE: 41 15:53:51 -1775.056569* 0.0018 FIRE: 42 15:53:51 -1775.056574* 0.0015 FIRE: 43 15:53:51 -1775.056579* 0.0015 FIRE: 44 15:53:51 -1775.056583* 0.0014 FIRE: 45 15:53:51 -1775.056587* 0.0012 FIRE: 46 15:53:51 -1775.056591* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712147 Iterations: 274 Function evaluations: 544 Current VFE: 1.7121467114197912 Energy of Supercell: -1780.8919635164723 Unrelaxed Cell Volume: 5028.289079699662 Current Relaxed Cell Volume: 5025.606119262795 Current Relaxation Volume: 2.6829604368667788 Current Cell: [[ 1.71288997e+01 0.00000000e+00 0.00000000e+00] [-1.18931865e-05 1.71289003e+01 0.00000000e+00] [ 3.54056302e-06 -2.95389151e-06 1.71289010e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:54 -1775.057382* 0.0018 FIRE: 1 15:53:54 -1775.057383* 0.0017 FIRE: 2 15:53:54 -1775.057384* 0.0015 FIRE: 3 15:53:54 -1775.057386* 0.0013 FIRE: 4 15:53:54 -1775.057387* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712141 Iterations: 137 Function evaluations: 313 Current VFE: 1.712140963937145 Energy of Supercell: -1780.8919635164723 Unrelaxed Cell Volume: 5028.289079699662 Current Relaxed Cell Volume: 5025.602418309601 Current Relaxation Volume: 2.68666139006109 Current Cell: [[ 1.71288950e+01 0.00000000e+00 0.00000000e+00] [-1.16552884e-05 1.71288963e+01 0.00000000e+00] [ 3.64176806e-06 -2.99123718e-06 1.71288971e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:56 -1775.057387* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712141 Iterations: 158 Function evaluations: 352 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:59 -1775.057387* 0.0009 FIRE: 1 15:53:59 -1775.057388* 0.0009 FIRE: 2 15:53:59 -1775.057388* 0.0008 FIRE: 3 15:53:59 -1775.057389* 0.0006 FIRE: 4 15:53:59 -1775.057389* 0.0005 FIRE: 5 15:53:59 -1775.057390* 0.0003 FIRE: 6 15:53:59 -1775.057390* 0.0002 FIRE: 7 15:53:59 -1775.057391* 0.0001 FIRE: 8 15:53:59 -1775.057391* 0.0003 FIRE: 9 15:53:59 -1775.057391* 0.0003 FIRE: 10 15:53:59 -1775.057391* 0.0002 FIRE: 11 15:53:59 -1775.057391* 0.0002 FIRE: 12 15:53:59 -1775.057391* 0.0002 FIRE: 13 15:53:59 -1775.057391* 0.0002 FIRE: 14 15:53:59 -1775.057391* 0.0002 FIRE: 15 15:53:59 -1775.057391* 0.0002 FIRE: 16 15:53:59 -1775.057391* 0.0001 FIRE: 17 15:53:59 -1775.057391* 0.0001 FIRE: 18 15:53:59 -1775.057391* 0.0001 FIRE: 19 15:53:59 -1775.057391* 0.0000 FIRE: 20 15:53:59 -1775.057391* 0.0000 Optimization terminated successfully. Current function value: 1.712138 Iterations: 195 Function evaluations: 450 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.712137743172434 Vacancy Formation Energy (unrelaxed): 1.8363593994351959 Unrelaxed Cell Volume: 5028.289079699662 Relaxed Cell Volume: 5025.602418309601 Relaxation Volume: 2.68666139006109 Relaxed Cell Vector: [17.128892008047274, -1.1178913129500575e-05, 17.128892451329936, 3.7117281635080484e-06, -3.1060647275751585e-06, 17.128893253747528] Unrelaxed Cell Vector: [17.131947934627537, 0.0, 17.131947934627537, 0.0, 0.0, 17.131947934627537] Relaxed Cell: [[ 1.71288920e+01 0.00000000e+00 0.00000000e+00] [-1.11789131e-05 1.71288925e+01 0.00000000e+00] [ 3.71172816e-06 -3.10606473e-06 1.71288933e+01]] Unrelaxed Cell: [[17.13194793 0. 0. ] [ 0. 17.13194793 0. ] [ 0. 0. 17.13194793]] Supercell Size: 7 Unrelaxed Cell: [[19.98727259 0. 0. ] [ 0. 19.98727259 0. ] [ 0. 0. 19.98727259]] Unrelaxed Cell Vector: [19.987272590398792, 0.0, 19.987272590398792, 0.0, 0.0, 19.987272590398792] Unrelaxed Cell Energy: -2827.9904791016966 Energy of Unrelaxed Cell With Vacancy: -2827.9904791016966 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:02 -2822.031685* 0.3779 FIRE: 1 15:54:02 -2822.044048* 0.3501 FIRE: 2 15:54:02 -2822.065380* 0.2973 FIRE: 3 15:54:02 -2822.090182* 0.2249 FIRE: 4 15:54:02 -2822.112906* 0.1414 FIRE: 5 15:54:02 -2822.130008* 0.0985 FIRE: 6 15:54:02 -2822.140698* 0.0897 FIRE: 7 15:54:02 -2822.145697* 0.0665 FIRE: 8 15:54:02 -2822.145936* 0.0896 FIRE: 9 15:54:02 -2822.146325* 0.0872 FIRE: 10 15:54:02 -2822.147066* 0.0826 FIRE: 11 15:54:02 -2822.148085* 0.0759 FIRE: 12 15:54:02 -2822.149281* 0.0672 FIRE: 13 15:54:02 -2822.150541* 0.0568 FIRE: 14 15:54:02 -2822.151748* 0.0450 FIRE: 15 15:54:02 -2822.152797* 0.0322 FIRE: 16 15:54:02 -2822.153676* 0.0175 FIRE: 17 15:54:02 -2822.154248* 0.0119 FIRE: 18 15:54:02 -2822.154433* 0.0137 FIRE: 19 15:54:02 -2822.154445* 0.0135 FIRE: 20 15:54:02 -2822.154468* 0.0130 FIRE: 21 15:54:02 -2822.154501* 0.0124 FIRE: 22 15:54:02 -2822.154542* 0.0115 FIRE: 23 15:54:02 -2822.154590* 0.0105 FIRE: 24 15:54:02 -2822.154643* 0.0094 FIRE: 25 15:54:02 -2822.154698* 0.0081 FIRE: 26 15:54:02 -2822.154760* 0.0065 FIRE: 27 15:54:02 -2822.154824* 0.0047 FIRE: 28 15:54:02 -2822.154889* 0.0038 FIRE: 29 15:54:02 -2822.154949* 0.0030 FIRE: 30 15:54:02 -2822.155001* 0.0040 FIRE: 31 15:54:02 -2822.155047* 0.0048 FIRE: 32 15:54:02 -2822.155088* 0.0057 FIRE: 33 15:54:02 -2822.155130* 0.0062 FIRE: 34 15:54:02 -2822.155177* 0.0059 FIRE: 35 15:54:02 -2822.155227* 0.0046 FIRE: 36 15:54:02 -2822.155268* 0.0024 FIRE: 37 15:54:02 -2822.155286* 0.0027 FIRE: 38 15:54:02 -2822.155287* 0.0026 FIRE: 39 15:54:02 -2822.155289* 0.0025 FIRE: 40 15:54:02 -2822.155292* 0.0023 FIRE: 41 15:54:02 -2822.155296* 0.0020 FIRE: 42 15:54:02 -2822.155300* 0.0017 FIRE: 43 15:54:02 -2822.155304* 0.0013 FIRE: 44 15:54:02 -2822.155307* 0.0013 FIRE: 45 15:54:02 -2822.155310* 0.0011 FIRE: 46 15:54:02 -2822.155312* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712234 Iterations: 225 Function evaluations: 456 Current VFE: 1.712233821330301 Energy of Supercell: -2827.9904791016966 Unrelaxed Cell Volume: 7984.736825634186 Current Relaxed Cell Volume: 7982.056623283968 Current Relaxation Volume: 2.680202350217769 Current Cell: [[1.99850346e+01 0.00000000e+00 0.00000000e+00] [2.82561975e-05 1.99850375e+01 0.00000000e+00] [4.07282914e-05 2.53823257e-05 1.99850358e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:06 -2822.155810* 0.0013 FIRE: 1 15:54:06 -2822.155811* 0.0013 FIRE: 2 15:54:06 -2822.155812* 0.0012 FIRE: 3 15:54:06 -2822.155813* 0.0011 FIRE: 4 15:54:06 -2822.155814* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712230 Iterations: 214 Function evaluations: 425 Current VFE: 1.7122300282499054 Energy of Supercell: -2827.9904791016966 Unrelaxed Cell Volume: 7984.736825634186 Current Relaxed Cell Volume: 7982.052917329702 Current Relaxation Volume: 2.683908304484248 Current Cell: [[ 1.99850333e+01 0.00000000e+00 0.00000000e+00] [-6.00364378e-06 1.99850337e+01 0.00000000e+00] [-3.08461285e-07 1.18172647e-05 1.99850317e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:10 -2822.155814* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.712230 Iterations: 139 Function evaluations: 323 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:12 -2822.155814* 0.0009 FIRE: 1 15:54:12 -2822.155814* 0.0008 FIRE: 2 15:54:12 -2822.155814* 0.0008 FIRE: 3 15:54:12 -2822.155815* 0.0006 FIRE: 4 15:54:12 -2822.155815* 0.0005 FIRE: 5 15:54:12 -2822.155816* 0.0003 FIRE: 6 15:54:12 -2822.155816* 0.0002 FIRE: 7 15:54:12 -2822.155816* 0.0001 FIRE: 8 15:54:12 -2822.155817* 0.0001 FIRE: 9 15:54:12 -2822.155817* 0.0002 FIRE: 10 15:54:12 -2822.155817* 0.0002 FIRE: 11 15:54:12 -2822.155817* 0.0002 FIRE: 12 15:54:12 -2822.155817* 0.0002 FIRE: 13 15:54:12 -2822.155817* 0.0002 FIRE: 14 15:54:12 -2822.155817* 0.0002 FIRE: 15 15:54:12 -2822.155817* 0.0002 FIRE: 16 15:54:12 -2822.155817* 0.0001 FIRE: 17 15:54:12 -2822.155817* 0.0001 FIRE: 18 15:54:12 -2822.155817* 0.0001 FIRE: 19 15:54:12 -2822.155817* 0.0000 FIRE: 20 15:54:12 -2822.155817* 0.0000 Optimization terminated successfully. Current function value: 1.712227 Iterations: 220 Function evaluations: 496 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.712227122067361 Vacancy Formation Energy (unrelaxed): 1.8363593994458824 Unrelaxed Cell Volume: 7984.736825634186 Relaxed Cell Volume: 7982.052917329702 Relaxation Volume: 2.683908304484248 Relaxed Cell Vector: [19.985028949409458, -6.06385675571383e-06, 19.98502924536007, -4.206952226974003e-07, -8.397117372984679e-07, 19.985030224203236] Unrelaxed Cell Vector: [19.987272590398792, 0.0, 19.987272590398792, 0.0, 0.0, 19.987272590398792] Relaxed Cell: [[ 1.99850289e+01 0.00000000e+00 0.00000000e+00] [-6.06385676e-06 1.99850292e+01 0.00000000e+00] [-4.20695223e-07 -8.39711737e-07 1.99850302e+01]] Unrelaxed Cell: [[19.98727259 0. 0. ] [ 0. 19.98727259 0. ] [ 0. 0. 19.98727259]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.836359399452931, 1.8363593994351959, 1.8363593994458824] Formation Energy By Size: [1.7120272549248057, 1.712137743172434, 1.712227122067361] Relaxation Volume By Size: [2.6907209176988545, 2.68666139006109, 2.683908304484248] [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: [1.8363594 1.8363594] Fitting Results: (array([1.83635940e+00, 5.26198026e-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: [1.71202725 1.71213774] Fitting Results: (array([ 1.71228951, -0.03278223]), 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: [2.69072092 2.68666139] Fitting Results: (array([2.68108512, 1.20447523]), 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: [1.8363594 1.8363594] Fitting Results: (array([ 1.83635940e+00, -6.23447097e-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: [1.71213774 1.71222712] Fitting Results: (array([ 1.71237914, -0.05214097]), 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: [2.68666139 2.6839083 ] Fitting Results: (array([2.67922589, 1.60606775]), 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: [1.8363594 1.8363594 1.8363594] Fitting Results: (array([1.83635940e+00, 1.92513442e-09]), array([1.09873956e-22]), 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: [1.71202725 1.71213774 1.71222712] Fitting Results: (array([ 1.71232969, -0.03840137]), array([3.11552449e-10]), 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: [2.69072092 2.68666139 2.6839083 ] Fitting Results: (array([2.68025163, 1.32104308]), array([1.34075049e-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: [1.8363594 1.8363594 1.8363594] Fitting Results: (array([ 1.83635940e+00, -6.78921883e-08, 2.97632215e-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: [1.71202725 1.71213774 1.71222712] Fitting Results: (array([ 1.7124731 , -0.15596728, 0.50118509]), 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: [2.69072092 2.68666139 2.6839083 ] Fitting Results: (array([ 2.6772767 , 3.75991949, -10.39696396]), 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: [1.8363594 1.8363594 1.8363594] Fitting Results: (array([ 1.83635940e+00, -3.43609083e-08, 6.97726223e-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: [1.71202725 1.71213774 1.71222712] Fitting Results: (array([ 1.71244731, -0.09950371, 1.17490635]), 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: [2.69072092 2.68666139 2.6839083 ] Fitting Results: (array([ 2.67781155, 2.58859632, -24.37314923]), 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: [1.8363594 1.8363594 1.8363594] Fitting Results: (array([ 1.83635940e+00, -2.32938894e-08, 2.26103169e-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: [1.71202725 1.71213774 1.71222712] Fitting Results: (array([ 1.71243053, -0.08086787, 3.80736798]), 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: [2.69072092 2.68666139 2.6839083 ] Fitting Results: (array([ 2.67815982, 2.20200041, -78.98293187]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.8363593994108351, 1.8363593994640586], [1.836359399434695], [1.836359399519857], [1.8363593995045462], [1.836359399494577]] Formation Energy Fits By Size: [[1.7122895127433528, 1.7123791365658199], [1.7123296908853398], [1.7124730970248567], [1.7124473145726475], [1.7124305263722799]] Relaxation Volume Fits By Size: [[2.681085115833392, 2.679225891219698], [2.6802516299536565], [2.677276704124697], [2.6778115548868118], [2.678159822060472]] [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" 1.8363593994640586 "source-unit" "eV" "source-std-uncert-value" 2.9061825449288953e-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" 2.855324655771256 "source-unit" "angstrom" } "host-b" { "source-value" 2.855324655771256 "source-unit" "angstrom" } "host-c" { "source-value" 2.855324655771256 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.122435100732802 "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" 2.855324655771256 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855324655771256 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855324655771256 "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" [ "Fe" ] } } { "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" 1.7123791365658199 "source-unit" "eV" "source-std-uncert-value" 9.400539218257806e-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" 2.855324655771256 "source-unit" "angstrom" } "host-b" { "source-value" 2.855324655771256 "source-unit" "angstrom" } "host-c" { "source-value" 2.855324655771256 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.122435100732802 "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" 2.855324655771256 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855324655771256 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855324655771256 "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" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.679225891219698 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004545255394139701 } "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" 2.855324655771256 "source-unit" "angstrom" } "host-b" { "source-value" 2.855324655771256 "source-unit" "angstrom" } "host-c" { "source-value" 2.855324655771256 "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" [ "Fe" ] } } ]