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: Nb bcc MEAM_LAMMPS_YangQi_2019_Nb__MO_360068930164_002 [3.322380468249321] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.61190234 0. 0. ] [ 0. 16.61190234 0. ] [ 0. 0. 16.61190234]] Unrelaxed Cell Vector: [16.611902341246605, 0.0, 16.611902341246605, 0.0, 0.0, 16.611902341246605] Unrelaxed Cell Energy: -1749.3253549235358 Energy of Unrelaxed Cell With Vacancy: -1749.3253549235358 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:41 -1740.038964* 0.3726 FIRE: 1 18:14:41 -1740.069349* 0.3370 FIRE: 2 18:14:41 -1740.118896* 0.2695 FIRE: 3 18:14:41 -1740.169771* 0.1771 FIRE: 4 18:14:41 -1740.204864* 0.0812 FIRE: 5 18:14:41 -1740.215515* 0.0891 FIRE: 6 18:14:41 -1740.216008* 0.0872 FIRE: 7 18:14:41 -1740.216948* 0.0835 FIRE: 8 18:14:41 -1740.218245* 0.0781 FIRE: 9 18:14:41 -1740.219779* 0.0712 FIRE: 10 18:14:41 -1740.221411* 0.0628 FIRE: 11 18:14:41 -1740.223001* 0.0533 FIRE: 12 18:14:41 -1740.224425* 0.0430 FIRE: 13 18:14:41 -1740.225697* 0.0310 FIRE: 14 18:14:41 -1740.226672* 0.0179 FIRE: 15 18:14:41 -1740.227278* 0.0197 FIRE: 16 18:14:41 -1740.227577* 0.0238 FIRE: 17 18:14:41 -1740.227730* 0.0243 FIRE: 18 18:14:41 -1740.227780* 0.0238 FIRE: 19 18:14:41 -1740.227875* 0.0228 FIRE: 20 18:14:41 -1740.228010* 0.0214 FIRE: 21 18:14:41 -1740.228172* 0.0195 FIRE: 22 18:14:41 -1740.228351* 0.0172 FIRE: 23 18:14:41 -1740.228533* 0.0146 FIRE: 24 18:14:41 -1740.228704* 0.0118 FIRE: 25 18:14:41 -1740.228865* 0.0083 FIRE: 26 18:14:41 -1740.228995* 0.0053 FIRE: 27 18:14:41 -1740.229067* 0.0039 FIRE: 28 18:14:41 -1740.229065* 0.0074 FIRE: 29 18:14:41 -1740.229066* 0.0073 FIRE: 30 18:14:41 -1740.229069* 0.0072 FIRE: 31 18:14:41 -1740.229072* 0.0071 FIRE: 32 18:14:41 -1740.229077* 0.0069 FIRE: 33 18:14:41 -1740.229082* 0.0066 FIRE: 34 18:14:41 -1740.229088* 0.0063 FIRE: 35 18:14:41 -1740.229095* 0.0060 FIRE: 36 18:14:41 -1740.229102* 0.0056 FIRE: 37 18:14:41 -1740.229110* 0.0051 FIRE: 38 18:14:41 -1740.229119* 0.0044 FIRE: 39 18:14:41 -1740.229128* 0.0037 FIRE: 40 18:14:41 -1740.229137* 0.0029 FIRE: 41 18:14:41 -1740.229144* 0.0020 FIRE: 42 18:14:41 -1740.229150* 0.0016 FIRE: 43 18:14:41 -1740.229155* 0.0017 FIRE: 44 18:14:41 -1740.229159* 0.0020 FIRE: 45 18:14:41 -1740.229163* 0.0021 FIRE: 46 18:14:41 -1740.229166* 0.0019 FIRE: 47 18:14:41 -1740.229169* 0.0016 FIRE: 48 18:14:41 -1740.229169* 0.0013 FIRE: 49 18:14:41 -1740.229169* 0.0013 FIRE: 50 18:14:41 -1740.229169* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.092343 Iterations: 163 Function evaluations: 379 Current VFE: 2.0923433181903874 Energy of Supercell: -1749.3253549235358 Unrelaxed Cell Volume: 4584.142484101107 Current Relaxed Cell Volume: 4576.678190709653 Current Relaxation Volume: 7.4642933914537934 Current Cell: [[ 1.66028810e+01 0.00000000e+00 0.00000000e+00] [-5.69224854e-05 1.66028809e+01 0.00000000e+00] [ 9.12440519e-05 9.00630788e-05 1.66028815e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:44 -1740.235710* 0.0074 FIRE: 1 18:14:44 -1740.235715* 0.0069 FIRE: 2 18:14:44 -1740.235724* 0.0060 FIRE: 3 18:14:44 -1740.235734* 0.0048 FIRE: 4 18:14:44 -1740.235743* 0.0034 FIRE: 5 18:14:44 -1740.235749* 0.0018 FIRE: 6 18:14:44 -1740.235752* 0.0016 FIRE: 7 18:14:44 -1740.235753* 0.0019 FIRE: 8 18:14:44 -1740.235753* 0.0019 FIRE: 9 18:14:44 -1740.235754* 0.0018 FIRE: 10 18:14:44 -1740.235754* 0.0017 FIRE: 11 18:14:44 -1740.235755* 0.0015 FIRE: 12 18:14:44 -1740.235755* 0.0014 FIRE: 13 18:14:44 -1740.235756* 0.0012 FIRE: 14 18:14:44 -1740.235756* 0.0009 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.092297 Iterations: 165 Function evaluations: 354 Current VFE: 2.0922968176234917 Energy of Supercell: -1749.3253549235358 Unrelaxed Cell Volume: 4584.142484101107 Current Relaxed Cell Volume: 4576.627623680897 Current Relaxation Volume: 7.514860420209516 Current Cell: [[ 1.66028205e+01 0.00000000e+00 0.00000000e+00] [-5.80496698e-05 1.66028194e+01 0.00000000e+00] [ 9.07093575e-05 9.12699324e-05 1.66028200e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:46 -1740.235757* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.092297 Iterations: 259 Function evaluations: 498 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:50 -1740.235757* 0.0009 FIRE: 1 18:14:50 -1740.235757* 0.0008 FIRE: 2 18:14:50 -1740.235757* 0.0007 FIRE: 3 18:14:50 -1740.235757* 0.0006 FIRE: 4 18:14:50 -1740.235758* 0.0004 FIRE: 5 18:14:50 -1740.235758* 0.0003 FIRE: 6 18:14:50 -1740.235758* 0.0004 FIRE: 7 18:14:50 -1740.235758* 0.0004 FIRE: 8 18:14:50 -1740.235758* 0.0004 FIRE: 9 18:14:50 -1740.235758* 0.0004 FIRE: 10 18:14:50 -1740.235758* 0.0004 FIRE: 11 18:14:50 -1740.235758* 0.0003 FIRE: 12 18:14:50 -1740.235758* 0.0003 FIRE: 13 18:14:50 -1740.235758* 0.0003 FIRE: 14 18:14:50 -1740.235758* 0.0002 FIRE: 15 18:14:50 -1740.235758* 0.0002 FIRE: 16 18:14:51 -1740.235758* 0.0001 FIRE: 17 18:14:51 -1740.235758* 0.0001 FIRE: 18 18:14:51 -1740.235758* 0.0001 FIRE: 19 18:14:51 -1740.235758* 0.0001 FIRE: 20 18:14:51 -1740.235758* 0.0001 Optimization terminated successfully. Current function value: 2.092295 Iterations: 299 Function evaluations: 614 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.0922954930167634 Vacancy Formation Energy (unrelaxed): 2.289089613464739 Unrelaxed Cell Volume: 4584.142484101107 Relaxed Cell Volume: 4576.627623680897 Relaxation Volume: 7.514860420209516 Relaxed Cell Vector: [16.602819528028235, -9.90301582777061e-07, 16.602819725495916, 3.49246888657103e-07, -5.584231805447509e-07, 16.602819809764114] Unrelaxed Cell Vector: [16.611902341246605, 0.0, 16.611902341246605, 0.0, 0.0, 16.611902341246605] Relaxed Cell: [[ 1.66028195e+01 0.00000000e+00 0.00000000e+00] [-9.90301583e-07 1.66028197e+01 0.00000000e+00] [ 3.49246889e-07 -5.58423181e-07 1.66028198e+01]] Unrelaxed Cell: [[16.61190234 0. 0. ] [ 0. 16.61190234 0. ] [ 0. 0. 16.61190234]] Supercell Size: 6 Unrelaxed Cell: [[19.93428281 0. 0. ] [ 0. 19.93428281 0. ] [ 0. 0. 19.93428281]] Unrelaxed Cell Vector: [19.934282809495926, 0.0, 19.934282809495926, 0.0, 0.0, 19.934282809495926] Unrelaxed Cell Energy: -3022.834213307697 Energy of Unrelaxed Cell With Vacancy: -3022.834213307697 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:54 -3013.547822* 0.3726 FIRE: 1 18:14:54 -3013.578204* 0.3370 FIRE: 2 18:14:54 -3013.627725* 0.2695 FIRE: 3 18:14:54 -3013.678536* 0.1772 FIRE: 4 18:14:54 -3013.713565* 0.0811 FIRE: 5 18:14:54 -3013.724290* 0.0899 FIRE: 6 18:14:54 -3013.724805* 0.0881 FIRE: 7 18:14:54 -3013.725788* 0.0844 FIRE: 8 18:14:54 -3013.727148* 0.0791 FIRE: 9 18:14:54 -3013.728762* 0.0722 FIRE: 10 18:14:54 -3013.730491* 0.0639 FIRE: 11 18:14:54 -3013.732191* 0.0545 FIRE: 12 18:14:54 -3013.733737* 0.0443 FIRE: 13 18:14:54 -3013.735153* 0.0325 FIRE: 14 18:14:54 -3013.736298* 0.0195 FIRE: 15 18:14:54 -3013.737092* 0.0211 FIRE: 16 18:14:54 -3013.737590* 0.0254 FIRE: 17 18:14:54 -3013.737942* 0.0261 FIRE: 18 18:14:54 -3013.738278* 0.0222 FIRE: 19 18:14:54 -3013.738573* 0.0221 FIRE: 20 18:14:55 -3013.738604* 0.0190 FIRE: 21 18:14:55 -3013.738640* 0.0186 FIRE: 22 18:14:55 -3013.738710* 0.0178 FIRE: 23 18:14:55 -3013.738808* 0.0167 FIRE: 24 18:14:55 -3013.738926* 0.0153 FIRE: 25 18:14:55 -3013.739057* 0.0136 FIRE: 26 18:14:55 -3013.739190* 0.0117 FIRE: 27 18:14:55 -3013.739318* 0.0096 FIRE: 28 18:14:55 -3013.739444* 0.0075 FIRE: 29 18:14:55 -3013.739556* 0.0051 FIRE: 30 18:14:55 -3013.739641* 0.0040 FIRE: 31 18:14:55 -3013.739688* 0.0038 FIRE: 32 18:14:55 -3013.739696* 0.0033 FIRE: 33 18:14:55 -3013.739698* 0.0032 FIRE: 34 18:14:55 -3013.739701* 0.0031 FIRE: 35 18:14:55 -3013.739705* 0.0029 FIRE: 36 18:14:55 -3013.739710* 0.0027 FIRE: 37 18:14:55 -3013.739716* 0.0024 FIRE: 38 18:14:55 -3013.739723* 0.0021 FIRE: 39 18:14:55 -3013.739728* 0.0018 FIRE: 40 18:14:55 -3013.739734* 0.0015 FIRE: 41 18:14:55 -3013.739739* 0.0011 FIRE: 42 18:14:55 -3013.739742* 0.0007 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.093352 Iterations: 187 Function evaluations: 409 Current VFE: 2.0933521592969555 Energy of Supercell: -3022.834213307697 Unrelaxed Cell Volume: 7921.398212526718 Current Relaxed Cell Volume: 7913.907060656706 Current Relaxation Volume: 7.4911518700128 Current Cell: [[ 1.99279970e+01 0.00000000e+00 0.00000000e+00] [-3.40790460e-05 1.99279975e+01 0.00000000e+00] [ 1.16895097e-04 7.09853086e-06 1.99279964e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:58 -3013.743560* 0.0044 FIRE: 1 18:14:58 -3013.743562* 0.0042 FIRE: 2 18:14:58 -3013.743565* 0.0037 FIRE: 3 18:14:58 -3013.743569* 0.0029 FIRE: 4 18:14:58 -3013.743573* 0.0021 FIRE: 5 18:14:58 -3013.743576* 0.0011 FIRE: 6 18:14:58 -3013.743577* 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.093335 Iterations: 198 Function evaluations: 411 Current VFE: 2.0933345350003947 Energy of Supercell: -3022.834213307697 Unrelaxed Cell Volume: 7921.398212526718 Current Relaxed Cell Volume: 7913.879875429738 Current Relaxation Volume: 7.518337096980758 Current Cell: [[ 1.99279743e+01 0.00000000e+00 0.00000000e+00] [-3.87512868e-05 1.99279742e+01 0.00000000e+00] [ 5.09860819e-07 1.14847687e-05 1.99279739e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:02 -3013.743577* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.093335 Iterations: 161 Function evaluations: 358 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:06 -3013.743577* 0.0009 FIRE: 1 18:15:06 -3013.743578* 0.0009 FIRE: 2 18:15:06 -3013.743578* 0.0007 FIRE: 3 18:15:06 -3013.743578* 0.0005 FIRE: 4 18:15:06 -3013.743579* 0.0005 FIRE: 5 18:15:06 -3013.743579* 0.0005 FIRE: 6 18:15:06 -3013.743579* 0.0006 FIRE: 7 18:15:06 -3013.743579* 0.0005 FIRE: 8 18:15:06 -3013.743579* 0.0003 FIRE: 9 18:15:06 -3013.743580* 0.0003 FIRE: 10 18:15:06 -3013.743580* 0.0003 FIRE: 11 18:15:06 -3013.743580* 0.0002 FIRE: 12 18:15:06 -3013.743580* 0.0002 FIRE: 13 18:15:06 -3013.743580* 0.0002 FIRE: 14 18:15:07 -3013.743580* 0.0002 FIRE: 15 18:15:07 -3013.743580* 0.0001 FIRE: 16 18:15:07 -3013.743580* 0.0001 FIRE: 17 18:15:07 -3013.743580* 0.0001 FIRE: 18 18:15:07 -3013.743580* 0.0001 FIRE: 19 18:15:07 -3013.743580* 0.0001 FIRE: 20 18:15:07 -3013.743580* 0.0001 Optimization terminated successfully. Current function value: 2.093332 Iterations: 230 Function evaluations: 500 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.093332274746899 Vacancy Formation Energy (unrelaxed): 2.2890896134672403 Unrelaxed Cell Volume: 7921.398212526718 Relaxed Cell Volume: 7913.879875429738 Relaxation Volume: 7.518337096980758 Relaxed Cell Vector: [19.92797084834568, -1.9101365684332523e-07, 19.92797062952413, 6.481446113387049e-07, 1.3993794688813413e-05, 19.927970164555564] Unrelaxed Cell Vector: [19.934282809495926, 0.0, 19.934282809495926, 0.0, 0.0, 19.934282809495926] Relaxed Cell: [[ 1.99279708e+01 0.00000000e+00 0.00000000e+00] [-1.91013657e-07 1.99279706e+01 0.00000000e+00] [ 6.48144611e-07 1.39937947e-05 1.99279702e+01]] Unrelaxed Cell: [[19.93428281 0. 0. ] [ 0. 19.93428281 0. ] [ 0. 0. 19.93428281]] Supercell Size: 7 Unrelaxed Cell: [[23.25666328 0. 0. ] [ 0. 23.25666328 0. ] [ 0. 0. 23.25666328]] Unrelaxed Cell Vector: [23.256663277745247, 0.0, 23.256663277745247, 0.0, 0.0, 23.256663277745247] Unrelaxed Cell Energy: -4800.148773910681 Energy of Unrelaxed Cell With Vacancy: -4800.148773910681 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:11 -4790.862383* 0.3726 FIRE: 1 18:15:11 -4790.892765* 0.3370 FIRE: 2 18:15:11 -4790.942285* 0.2695 FIRE: 3 18:15:11 -4790.993098* 0.1772 FIRE: 4 18:15:11 -4791.028138* 0.0811 FIRE: 5 18:15:11 -4791.038908* 0.0898 FIRE: 6 18:15:11 -4791.039429* 0.0880 FIRE: 7 18:15:11 -4791.040424* 0.0843 FIRE: 8 18:15:11 -4791.041802* 0.0790 FIRE: 9 18:15:11 -4791.043441* 0.0721 FIRE: 10 18:15:11 -4791.045203* 0.0638 FIRE: 11 18:15:11 -4791.046944* 0.0544 FIRE: 12 18:15:11 -4791.048539* 0.0442 FIRE: 13 18:15:11 -4791.050023* 0.0325 FIRE: 14 18:15:11 -4791.051256* 0.0196 FIRE: 15 18:15:11 -4791.052163* 0.0211 FIRE: 16 18:15:11 -4791.052796* 0.0257 FIRE: 17 18:15:11 -4791.053300* 0.0265 FIRE: 18 18:15:11 -4791.053798* 0.0229 FIRE: 19 18:15:11 -4791.054255* 0.0210 FIRE: 20 18:15:12 -4791.054419* 0.0175 FIRE: 21 18:15:12 -4791.054454* 0.0171 FIRE: 22 18:15:12 -4791.054521* 0.0165 FIRE: 23 18:15:12 -4791.054615* 0.0157 FIRE: 24 18:15:12 -4791.054730* 0.0146 FIRE: 25 18:15:12 -4791.054858* 0.0134 FIRE: 26 18:15:12 -4791.054988* 0.0119 FIRE: 27 18:15:12 -4791.055114* 0.0102 FIRE: 28 18:15:12 -4791.055239* 0.0082 FIRE: 29 18:15:12 -4791.055353* 0.0058 FIRE: 30 18:15:12 -4791.055442* 0.0046 FIRE: 31 18:15:12 -4791.055498* 0.0046 FIRE: 32 18:15:12 -4791.055516* 0.0038 FIRE: 33 18:15:12 -4791.055517* 0.0038 FIRE: 34 18:15:12 -4791.055520* 0.0036 FIRE: 35 18:15:12 -4791.055525* 0.0035 FIRE: 36 18:15:12 -4791.055530* 0.0032 FIRE: 37 18:15:12 -4791.055536* 0.0029 FIRE: 38 18:15:12 -4791.055543* 0.0026 FIRE: 39 18:15:12 -4791.055549* 0.0022 FIRE: 40 18:15:12 -4791.055555* 0.0018 FIRE: 41 18:15:12 -4791.055560* 0.0013 FIRE: 42 18:15:12 -4791.055564* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.093499 Iterations: 282 Function evaluations: 548 Current VFE: 2.093499308734863 Energy of Supercell: -4800.148773910681 Unrelaxed Cell Volume: 12578.886976373447 Current Relaxed Cell Volume: 12571.390542811872 Current Relaxation Volume: 7.4964335615750315 Current Cell: [[2.32520416e+01 0.00000000e+00 0.00000000e+00] [6.59984549e-05 2.32520434e+01 0.00000000e+00] [1.34437853e-05 4.81897591e-05 2.32520422e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:19 -4791.057973* 0.0034 FIRE: 1 18:15:19 -4791.057975* 0.0032 FIRE: 2 18:15:19 -4791.057977* 0.0028 FIRE: 3 18:15:19 -4791.057981* 0.0023 FIRE: 4 18:15:19 -4791.057984* 0.0017 FIRE: 5 18:15:19 -4791.057987* 0.0011 FIRE: 6 18:15:19 -4791.057990* 0.0006 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.093483 Iterations: 217 Function evaluations: 441 Current VFE: 2.0934828385461515 Energy of Supercell: -4800.148773910681 Unrelaxed Cell Volume: 12578.886976373447 Current Relaxed Cell Volume: 12571.371719180346 Current Relaxation Volume: 7.515257193101206 Current Cell: [[2.32520308e+01 0.00000000e+00 0.00000000e+00] [3.30261305e-06 2.32520310e+01 0.00000000e+00] [2.32383991e-05 3.43347018e-05 2.32520305e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:26 -4791.057990* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.093483 Iterations: 193 Function evaluations: 388 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:32 -4791.057990* 0.0006 FIRE: 1 18:15:32 -4791.057990* 0.0006 FIRE: 2 18:15:32 -4791.057990* 0.0005 FIRE: 3 18:15:32 -4791.057991* 0.0005 FIRE: 4 18:15:32 -4791.057992* 0.0005 FIRE: 5 18:15:32 -4791.057993* 0.0005 FIRE: 6 18:15:32 -4791.057993* 0.0005 FIRE: 7 18:15:32 -4791.057994* 0.0004 FIRE: 8 18:15:32 -4791.057995* 0.0003 FIRE: 9 18:15:32 -4791.057995* 0.0002 FIRE: 10 18:15:32 -4791.057995* 0.0001 FIRE: 11 18:15:32 -4791.057995* 0.0003 FIRE: 12 18:15:32 -4791.057995* 0.0003 FIRE: 13 18:15:32 -4791.057995* 0.0003 FIRE: 14 18:15:32 -4791.057995* 0.0003 FIRE: 15 18:15:32 -4791.057995* 0.0002 FIRE: 16 18:15:32 -4791.057995* 0.0002 FIRE: 17 18:15:32 -4791.057995* 0.0002 FIRE: 18 18:15:32 -4791.057995* 0.0001 FIRE: 19 18:15:32 -4791.057995* 0.0001 FIRE: 20 18:15:32 -4791.057995* 0.0001 Optimization terminated successfully. Current function value: 2.093477 Iterations: 192 Function evaluations: 441 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.093477238227024 Vacancy Formation Energy (unrelaxed): 2.289089613469514 Unrelaxed Cell Volume: 12578.886976373447 Relaxed Cell Volume: 12571.371719180346 Relaxation Volume: 7.515257193101206 Relaxed Cell Vector: [23.252026744048706, 3.4410144100972954e-06, 23.25202701318579, 2.3589304608958815e-05, 3.3343118733959414e-05, 23.252026609995532] Unrelaxed Cell Vector: [23.256663277745247, 0.0, 23.256663277745247, 0.0, 0.0, 23.256663277745247] Relaxed Cell: [[2.32520267e+01 0.00000000e+00 0.00000000e+00] [3.44101441e-06 2.32520270e+01 0.00000000e+00] [2.35893046e-05 3.33431187e-05 2.32520266e+01]] Unrelaxed Cell: [[23.25666328 0. 0. ] [ 0. 23.25666328 0. ] [ 0. 0. 23.25666328]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.289089613464739, 2.2890896134672403, 2.289089613469514] Formation Energy By Size: [2.0922954930167634, 2.093332274746899, 2.093477238227024] Relaxation Volume By Size: [7.514860420209516, 7.518337096980758, 7.515257193101206] [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: [2.28908961 2.28908961] Fitting Results: (array([ 2.28908961e+00, -7.42194781e-10]), 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: [2.09229549 2.09333227] Fitting Results: (array([ 2.09475643, -0.30761656]), 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: [7.51486042 7.5183371 ] Fitting Results: (array([ 7.52311275, -1.03154146]), 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: [2.28908961 2.28908961] Fitting Results: (array([ 2.28908961e+00, -1.32628830e-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: [2.09333227 2.09347724] Fitting Results: (array([ 2.09372379, -0.08456736]), 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: [7.5183371 7.51525719] Fitting Results: (array([7.51001893, 1.79672377]), 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: [2.28908961 2.28908961 2.28908961] Fitting Results: (array([ 2.28908961e+00, -9.11595395e-10]), array([2.84009582e-25]), 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: [2.09229549 2.09333227 2.09347724] Fitting Results: (array([ 2.0942935 , -0.24287341]), array([4.13597671e-08]), 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: [7.51486042 7.5183371 7.51525719] Fitting Results: (array([ 7.51724282, -0.2105979 ]), array([6.64992904e-06]), 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: [2.28908961 2.28908961 2.28908961] Fitting Results: (array([ 2.28908961e+00, -4.46121903e-09, 1.51320948e-08]), 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: [2.09229549 2.09333227 2.09347724] Fitting Results: (array([ 2.09264119, 1.1117072 , -5.7745959 ]), 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: [7.51486042 7.5183371 7.51525719] Fitting Results: (array([ 7.49629154, 16.96549244, -73.22191139]), 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: [2.28908961 2.28908961 2.28908961] Fitting Results: (array([ 2.28908961e+00, -2.75643547e-09, 3.54735099e-08]), 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: [2.09229549 2.09333227 2.09347724] Fitting Results: (array([ 2.09293825, 0.46114055, -13.53713335]), 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: [7.51486042 7.5183371 7.51525719] Fitting Results: (array([ 7.50005829, 8.71630339, -171.65093379]), 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: [2.28908961 2.28908961 2.28908961] Fitting Results: (array([ 2.28908961e+00, -2.19377063e-09, 1.14954444e-07]), 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: [2.09229549 2.09333227 2.09347724] Fitting Results: (array([ 2.09313168, 0.24642064, -43.86804803]), 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: [7.51486042 7.5183371 7.51525719] Fitting Results: (array([ 7.50251101, 5.99365362, -556.24711773]), 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: [[2.2890896134706766, 2.2890896134733807], [2.289089613471889], [2.289089613476218], [2.2890896134754395], [2.2890896134749337]] Formation Energy Fits By Size: [[2.094756425475108, 2.093723790287709], [2.0942934976280494], [2.0926411888815637], [2.0929382512767676], [2.0931316829554847]] Relaxation Volume Fits By Size: [[7.5231127518863135, 7.510018931384804], [7.517242823949997], [7.4962915389235425], [7.500058291914355], [7.5025110067853165]] [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" 2.2890896134733807 "source-unit" "eV" "source-std-uncert-value" 5.60031912755293e-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" 3.322380468249321 "source-unit" "angstrom" } "host-b" { "source-value" 3.322380468249321 "source-unit" "angstrom" } "host-c" { "source-value" 3.322380468249321 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.997301419694706 "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" 3.322380468249321 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.322380468249321 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.322380468249321 "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" [ "Nb" ] } } { "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" 2.093723790287709 "source-unit" "eV" "source-std-uncert-value" 0.0010826158913306934 } "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" 3.322380468249321 "source-unit" "angstrom" } "host-b" { "source-value" 3.322380468249321 "source-unit" "angstrom" } "host-c" { "source-value" 3.322380468249321 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.997301419694706 "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" 3.322380468249321 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.322380468249321 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.322380468249321 "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" [ "Nb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 7.510018931384804 "source-unit" "angstrom^3" "source-std-uncert-value" 0.015183879717172858 } "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" 3.322380468249321 "source-unit" "angstrom" } "host-b" { "source-value" 3.322380468249321 "source-unit" "angstrom" } "host-c" { "source-value" 3.322380468249321 "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" [ "Nb" ] } } ]