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: Pd fcc EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pd__MO_786012902615_000 [3.8900000274181403] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.56000011 0. 0. ] [ 0. 15.56000011 0. ] [ 0. 0. 15.56000011]] Unrelaxed Cell Vector: [15.560000109672561, 0.0, 15.560000109672561, 0.0, 0.0, 15.560000109672561] Unrelaxed Cell Energy: -1000.9600000382643 Energy of Unrelaxed Cell With Vacancy: -1000.9600000382643 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:15 -995.545583* 0.1726 FIRE: 1 13:49:15 -995.549995* 0.1644 FIRE: 2 13:49:15 -995.558072* 0.1484 FIRE: 3 13:49:15 -995.568461* 0.1253 FIRE: 4 13:49:15 -995.579454* 0.0961 FIRE: 5 13:49:15 -995.589317* 0.0626 FIRE: 6 13:49:15 -995.596656* 0.0313 FIRE: 7 13:49:15 -995.600781* 0.0245 FIRE: 8 13:49:15 -995.601958* 0.0383 FIRE: 9 13:49:15 -995.602081* 0.0375 FIRE: 10 13:49:15 -995.602317* 0.0357 FIRE: 11 13:49:15 -995.602650* 0.0332 FIRE: 12 13:49:15 -995.603056* 0.0298 FIRE: 13 13:49:15 -995.603505* 0.0258 FIRE: 14 13:49:15 -995.603968* 0.0213 FIRE: 15 13:49:15 -995.604412* 0.0162 FIRE: 16 13:49:15 -995.604848* 0.0103 FIRE: 17 13:49:15 -995.605227* 0.0078 FIRE: 18 13:49:15 -995.605493* 0.0053 FIRE: 19 13:49:15 -995.605606* 0.0103 FIRE: 20 13:49:15 -995.605573* 0.0156 FIRE: 21 13:49:15 -995.605580* 0.0154 FIRE: 22 13:49:15 -995.605594* 0.0150 FIRE: 23 13:49:15 -995.605614* 0.0144 FIRE: 24 13:49:15 -995.605639* 0.0136 FIRE: 25 13:49:15 -995.605668* 0.0127 FIRE: 26 13:49:15 -995.605699* 0.0116 FIRE: 27 13:49:15 -995.605731* 0.0103 FIRE: 28 13:49:15 -995.605764* 0.0088 FIRE: 29 13:49:15 -995.605798* 0.0070 FIRE: 30 13:49:15 -995.605827* 0.0048 FIRE: 31 13:49:15 -995.605849* 0.0024 FIRE: 32 13:49:15 -995.605860* 0.0018 FIRE: 33 13:49:15 -995.605858* 0.0025 FIRE: 34 13:49:15 -995.605858* 0.0025 FIRE: 35 13:49:15 -995.605859* 0.0024 FIRE: 36 13:49:15 -995.605861* 0.0023 FIRE: 37 13:49:15 -995.605862* 0.0022 FIRE: 38 13:49:15 -995.605864* 0.0020 FIRE: 39 13:49:15 -995.605866* 0.0018 FIRE: 40 13:49:15 -995.605868* 0.0016 FIRE: 41 13:49:15 -995.605871* 0.0013 FIRE: 42 13:49:15 -995.605873* 0.0012 FIRE: 43 13:49:15 -995.605876* 0.0011 FIRE: 44 13:49:15 -995.605878* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.438774 Iterations: 419 Function evaluations: 738 Current VFE: 1.4387735158223904 Energy of Supercell: -1000.9600000382643 Unrelaxed Cell Volume: 3767.287695659656 Current Relaxed Cell Volume: 3761.5252673333484 Current Relaxation Volume: 5.7624283263075995 Current Cell: [[1.55520631e+01 0.00000000e+00 0.00000000e+00] [4.47771824e-05 1.55520631e+01 0.00000000e+00] [2.08129285e-05 5.62669376e-05 1.55520615e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:21 -995.611227* 0.0039 FIRE: 1 13:49:21 -995.611229* 0.0036 FIRE: 2 13:49:21 -995.611232* 0.0032 FIRE: 3 13:49:21 -995.611237* 0.0025 FIRE: 4 13:49:21 -995.611242* 0.0018 FIRE: 5 13:49:21 -995.611246* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.438754 Iterations: 211 Function evaluations: 439 Current VFE: 1.4387542962192583 Energy of Supercell: -1000.9600000382643 Unrelaxed Cell Volume: 3767.287695659656 Current Relaxed Cell Volume: 3761.5124104139472 Current Relaxation Volume: 5.775285245708801 Current Cell: [[ 1.55520451e+01 0.00000000e+00 0.00000000e+00] [ 2.54343584e-05 1.55520452e+01 0.00000000e+00] [ 3.40029634e-05 -1.33031724e-06 1.55520442e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:24 -995.611246* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.438754 Iterations: 184 Function evaluations: 383 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:26 -995.611246* 0.0009 FIRE: 1 13:49:26 -995.611246* 0.0009 FIRE: 2 13:49:26 -995.611247* 0.0009 FIRE: 3 13:49:26 -995.611248* 0.0008 FIRE: 4 13:49:26 -995.611250* 0.0007 FIRE: 5 13:49:26 -995.611251* 0.0006 FIRE: 6 13:49:26 -995.611252* 0.0004 FIRE: 7 13:49:26 -995.611253* 0.0004 FIRE: 8 13:49:26 -995.611254* 0.0003 FIRE: 9 13:49:26 -995.611254* 0.0001 FIRE: 10 13:49:26 -995.611254* 0.0003 FIRE: 11 13:49:26 -995.611254* 0.0003 FIRE: 12 13:49:26 -995.611254* 0.0003 FIRE: 13 13:49:26 -995.611254* 0.0003 FIRE: 14 13:49:26 -995.611254* 0.0002 FIRE: 15 13:49:26 -995.611254* 0.0002 FIRE: 16 13:49:26 -995.611254* 0.0002 FIRE: 17 13:49:26 -995.611254* 0.0001 FIRE: 18 13:49:26 -995.611254* 0.0001 FIRE: 19 13:49:26 -995.611254* 0.0001 FIRE: 20 13:49:26 -995.611254* 0.0001 Optimization terminated successfully. Current function value: 1.438746 Iterations: 313 Function evaluations: 633 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.4387457972231914 Vacancy Formation Energy (unrelaxed): 1.5044169218285788 Unrelaxed Cell Volume: 3767.287695659656 Relaxed Cell Volume: 3761.5124104139472 Relaxation Volume: 5.775285245708801 Relaxed Cell Vector: [15.552034481609745, 6.177104685546461e-07, 15.552034362963266, 5.841185479430465e-07, -3.639847427103669e-06, 15.552033097873279] Unrelaxed Cell Vector: [15.560000109672561, 0.0, 15.560000109672561, 0.0, 0.0, 15.560000109672561] Relaxed Cell: [[ 1.55520345e+01 0.00000000e+00 0.00000000e+00] [ 6.17710469e-07 1.55520344e+01 0.00000000e+00] [ 5.84118548e-07 -3.63984743e-06 1.55520331e+01]] Unrelaxed Cell: [[15.56000011 0. 0. ] [ 0. 15.56000011 0. ] [ 0. 0. 15.56000011]] Supercell Size: 5 Unrelaxed Cell: [[19.45000014 0. 0. ] [ 0. 19.45000014 0. ] [ 0. 0. 19.45000014]] Unrelaxed Cell Vector: [19.4500001370907, 0.0, 19.4500001370907, 0.0, 0.0, 19.4500001370907] Unrelaxed Cell Energy: -1955.000000074734 Energy of Unrelaxed Cell With Vacancy: -1955.000000074734 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:28 -1949.585583* 0.1726 FIRE: 1 13:49:28 -1949.589995* 0.1644 FIRE: 2 13:49:28 -1949.598072* 0.1484 FIRE: 3 13:49:28 -1949.608464* 0.1253 FIRE: 4 13:49:28 -1949.619464* 0.0961 FIRE: 5 13:49:28 -1949.629346* 0.0626 FIRE: 6 13:49:28 -1949.636730* 0.0314 FIRE: 7 13:49:28 -1949.640954* 0.0248 FIRE: 8 13:49:28 -1949.642350* 0.0383 FIRE: 9 13:49:28 -1949.642485* 0.0374 FIRE: 10 13:49:28 -1949.642746* 0.0356 FIRE: 11 13:49:28 -1949.643115* 0.0330 FIRE: 12 13:49:28 -1949.643569* 0.0297 FIRE: 13 13:49:28 -1949.644080* 0.0257 FIRE: 14 13:49:29 -1949.644614* 0.0211 FIRE: 15 13:49:29 -1949.645143* 0.0160 FIRE: 16 13:49:29 -1949.645685* 0.0108 FIRE: 17 13:49:29 -1949.646199* 0.0088 FIRE: 18 13:49:29 -1949.646636* 0.0066 FIRE: 19 13:49:29 -1949.646960* 0.0105 FIRE: 20 13:49:29 -1949.647170* 0.0162 FIRE: 21 13:49:29 -1949.647306* 0.0197 FIRE: 22 13:49:29 -1949.647424* 0.0204 FIRE: 23 13:49:29 -1949.647556* 0.0179 FIRE: 24 13:49:29 -1949.647678* 0.0122 FIRE: 25 13:49:29 -1949.647703* 0.0054 FIRE: 26 13:49:29 -1949.647716* 0.0053 FIRE: 27 13:49:29 -1949.647741* 0.0050 FIRE: 28 13:49:29 -1949.647776* 0.0047 FIRE: 29 13:49:29 -1949.647818* 0.0043 FIRE: 30 13:49:29 -1949.647862* 0.0038 FIRE: 31 13:49:29 -1949.647905* 0.0032 FIRE: 32 13:49:29 -1949.647944* 0.0025 FIRE: 33 13:49:29 -1949.647980* 0.0018 FIRE: 34 13:49:29 -1949.648008* 0.0015 FIRE: 35 13:49:29 -1949.648026* 0.0017 FIRE: 36 13:49:29 -1949.648036* 0.0023 FIRE: 37 13:49:29 -1949.648039* 0.0029 FIRE: 38 13:49:29 -1949.648040* 0.0029 FIRE: 39 13:49:29 -1949.648043* 0.0028 FIRE: 40 13:49:29 -1949.648046* 0.0027 FIRE: 41 13:49:29 -1949.648050* 0.0025 FIRE: 42 13:49:29 -1949.648054* 0.0023 FIRE: 43 13:49:29 -1949.648058* 0.0021 FIRE: 44 13:49:29 -1949.648062* 0.0018 FIRE: 45 13:49:29 -1949.648066* 0.0014 FIRE: 46 13:49:29 -1949.648070* 0.0010 FIRE: 47 13:49:29 -1949.648072* 0.0005 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.439169 Iterations: 287 Function evaluations: 546 Current VFE: 1.4391693865698016 Energy of Supercell: -1955.000000074734 Unrelaxed Cell Volume: 7357.983780585271 Current Relaxed Cell Volume: 7352.209008213755 Current Relaxation Volume: 5.774772371516519 Current Cell: [[1.94449114e+01 0.00000000e+00 0.00000000e+00] [5.30823323e-05 1.94449093e+01 0.00000000e+00] [6.50431792e-05 3.62670069e-05 1.94449108e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:33 -1949.650831* 0.0015 FIRE: 1 13:49:33 -1949.650831* 0.0014 FIRE: 2 13:49:33 -1949.650832* 0.0012 FIRE: 3 13:49:33 -1949.650832* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.439168 Iterations: 222 Function evaluations: 453 Current VFE: 1.4391676853194895 Energy of Supercell: -1955.000000074734 Unrelaxed Cell Volume: 7357.983780585271 Current Relaxed Cell Volume: 7352.207271021569 Current Relaxation Volume: 5.776509563702348 Current Cell: [[ 1.94449161e+01 0.00000000e+00 0.00000000e+00] [-6.53735003e-06 1.94449081e+01 0.00000000e+00] [ 5.19548603e-06 1.50135346e-05 1.94449027e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:36 -1949.650832* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.439168 Iterations: 138 Function evaluations: 318 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:38 -1949.650832* 0.0009 FIRE: 1 13:49:38 -1949.650833* 0.0008 FIRE: 2 13:49:38 -1949.650833* 0.0007 FIRE: 3 13:49:38 -1949.650833* 0.0005 FIRE: 4 13:49:38 -1949.650833* 0.0003 FIRE: 5 13:49:38 -1949.650834* 0.0001 FIRE: 6 13:49:38 -1949.650834* 0.0001 FIRE: 7 13:49:38 -1949.650834* 0.0003 FIRE: 8 13:49:38 -1949.650834* 0.0003 FIRE: 9 13:49:38 -1949.650834* 0.0002 FIRE: 10 13:49:38 -1949.650834* 0.0002 FIRE: 11 13:49:38 -1949.650834* 0.0002 FIRE: 12 13:49:38 -1949.650834* 0.0002 FIRE: 13 13:49:38 -1949.650834* 0.0002 FIRE: 14 13:49:38 -1949.650834* 0.0001 FIRE: 15 13:49:38 -1949.650834* 0.0001 FIRE: 16 13:49:38 -1949.650834* 0.0001 FIRE: 17 13:49:38 -1949.650834* 0.0001 FIRE: 18 13:49:38 -1949.650834* 0.0000 FIRE: 19 13:49:38 -1949.650834* 0.0001 FIRE: 20 13:49:38 -1949.650834* 0.0001 Optimization terminated successfully. Current function value: 1.439166 Iterations: 248 Function evaluations: 525 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.4391662146865656 Vacancy Formation Energy (unrelaxed): 1.5044169218313073 Unrelaxed Cell Volume: 7357.983780585271 Relaxed Cell Volume: 7352.207271021569 Relaxation Volume: 5.776509563702348 Relaxed Cell Vector: [19.444903763805154, -5.885084906545045e-06, 19.44490373279819, 6.1192844902015806e-06, 7.710165964677837e-07, 19.444910146957398] Unrelaxed Cell Vector: [19.4500001370907, 0.0, 19.4500001370907, 0.0, 0.0, 19.4500001370907] Relaxed Cell: [[ 1.94449038e+01 0.00000000e+00 0.00000000e+00] [-5.88508491e-06 1.94449037e+01 0.00000000e+00] [ 6.11928449e-06 7.71016596e-07 1.94449101e+01]] Unrelaxed Cell: [[19.45000014 0. 0. ] [ 0. 19.45000014 0. ] [ 0. 0. 19.45000014]] Supercell Size: 6 Unrelaxed Cell: [[23.34000016 0. 0. ] [ 0. 23.34000016 0. ] [ 0. 0. 23.34000016]] Unrelaxed Cell Vector: [23.340000164508844, 0.0, 23.340000164508844, 0.0, 0.0, 23.340000164508844] Unrelaxed Cell Energy: -3378.2400001308806 Energy of Unrelaxed Cell With Vacancy: -3378.2400001308806 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:41 -3372.825583* 0.1726 FIRE: 1 13:49:41 -3372.829995* 0.1644 FIRE: 2 13:49:41 -3372.838072* 0.1484 FIRE: 3 13:49:41 -3372.848464* 0.1253 FIRE: 4 13:49:41 -3372.859464* 0.0961 FIRE: 5 13:49:41 -3372.869347* 0.0626 FIRE: 6 13:49:41 -3372.876733* 0.0314 FIRE: 7 13:49:41 -3372.880963* 0.0248 FIRE: 8 13:49:41 -3372.882380* 0.0383 FIRE: 9 13:49:41 -3372.882516* 0.0374 FIRE: 10 13:49:41 -3372.882781* 0.0356 FIRE: 11 13:49:41 -3372.883156* 0.0330 FIRE: 12 13:49:41 -3372.883618* 0.0297 FIRE: 13 13:49:41 -3372.884139* 0.0257 FIRE: 14 13:49:41 -3372.884687* 0.0211 FIRE: 15 13:49:41 -3372.885231* 0.0160 FIRE: 16 13:49:41 -3372.885796* 0.0109 FIRE: 17 13:49:41 -3372.886342* 0.0089 FIRE: 18 13:49:41 -3372.886823* 0.0067 FIRE: 19 13:49:41 -3372.887209* 0.0105 FIRE: 20 13:49:41 -3372.887502* 0.0162 FIRE: 21 13:49:41 -3372.887745* 0.0199 FIRE: 22 13:49:41 -3372.887994* 0.0208 FIRE: 23 13:49:41 -3372.888283* 0.0184 FIRE: 24 13:49:41 -3372.888580* 0.0126 FIRE: 25 13:49:41 -3372.888777* 0.0042 FIRE: 26 13:49:41 -3372.888754* 0.0055 FIRE: 27 13:49:41 -3372.888767* 0.0052 FIRE: 28 13:49:41 -3372.888793* 0.0047 FIRE: 29 13:49:41 -3372.888828* 0.0040 FIRE: 30 13:49:41 -3372.888867* 0.0031 FIRE: 31 13:49:41 -3372.888906* 0.0022 FIRE: 32 13:49:41 -3372.888941* 0.0019 FIRE: 33 13:49:41 -3372.888970* 0.0017 FIRE: 34 13:49:41 -3372.888994* 0.0020 FIRE: 35 13:49:41 -3372.889012* 0.0023 FIRE: 36 13:49:41 -3372.889025* 0.0023 FIRE: 37 13:49:41 -3372.889035* 0.0019 FIRE: 38 13:49:41 -3372.889042* 0.0011 FIRE: 39 13:49:41 -3372.889043* 0.0011 FIRE: 40 13:49:41 -3372.889044* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.439357 Iterations: 258 Function evaluations: 513 Current VFE: 1.4393571087757664 Energy of Supercell: -3378.2400001308806 Unrelaxed Cell Volume: 12714.595972851337 Current Relaxed Cell Volume: 12708.821148457724 Current Relaxation Volume: 5.774824393613017 Current Cell: [[2.33364672e+01 0.00000000e+00 0.00000000e+00] [5.58199803e-05 2.33364670e+01 0.00000000e+00] [9.71709232e-05 3.79666357e-05 2.33364639e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:46 -3372.890643* 0.0016 FIRE: 1 13:49:46 -3372.890645* 0.0015 FIRE: 2 13:49:46 -3372.890649* 0.0012 FIRE: 3 13:49:46 -3372.890654* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.439346 Iterations: 293 Function evaluations: 554 Current VFE: 1.43934584221779 Energy of Supercell: -3378.2400001308806 Unrelaxed Cell Volume: 12714.595972851337 Current Relaxed Cell Volume: 12708.818242197101 Current Relaxation Volume: 5.777730654235711 Current Cell: [[2.33364648e+01 0.00000000e+00 0.00000000e+00] [5.55811719e-07 2.33364650e+01 0.00000000e+00] [4.36328572e-08 1.42531359e-06 2.33364631e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:52 -3372.890654* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.439346 Iterations: 130 Function evaluations: 302 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:55 -3372.890654* 0.0008 FIRE: 1 13:49:55 -3372.890655* 0.0007 FIRE: 2 13:49:55 -3372.890657* 0.0006 FIRE: 3 13:49:55 -3372.890660* 0.0005 FIRE: 4 13:49:55 -3372.890662* 0.0004 FIRE: 5 13:49:55 -3372.890664* 0.0004 FIRE: 6 13:49:55 -3372.890665* 0.0003 FIRE: 7 13:49:55 -3372.890666* 0.0004 FIRE: 8 13:49:55 -3372.890666* 0.0004 FIRE: 9 13:49:55 -3372.890667* 0.0003 FIRE: 10 13:49:55 -3372.890667* 0.0003 FIRE: 11 13:49:55 -3372.890667* 0.0003 FIRE: 12 13:49:55 -3372.890667* 0.0003 FIRE: 13 13:49:55 -3372.890667* 0.0002 FIRE: 14 13:49:55 -3372.890667* 0.0002 FIRE: 15 13:49:55 -3372.890667* 0.0002 FIRE: 16 13:49:55 -3372.890668* 0.0001 FIRE: 17 13:49:55 -3372.890668* 0.0001 FIRE: 18 13:49:55 -3372.890668* 0.0001 FIRE: 19 13:49:55 -3372.890668* 0.0001 FIRE: 20 13:49:55 -3372.890668* 0.0001 Optimization terminated successfully. Current function value: 1.439332 Iterations: 176 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.4393322037617509 Vacancy Formation Energy (unrelaxed): 1.504416921849952 Unrelaxed Cell Volume: 12714.595972851337 Relaxed Cell Volume: 12708.818242197101 Relaxation Volume: 5.777730654235711 Relaxed Cell Vector: [23.336462108549917, 5.482843502739653e-07, 23.33646438487163, 4.588546908245156e-08, 1.4709910660297937e-06, 23.336462517624497] Unrelaxed Cell Vector: [23.340000164508844, 0.0, 23.340000164508844, 0.0, 0.0, 23.340000164508844] Relaxed Cell: [[2.33364621e+01 0.00000000e+00 0.00000000e+00] [5.48284350e-07 2.33364644e+01 0.00000000e+00] [4.58854691e-08 1.47099107e-06 2.33364625e+01]] Unrelaxed Cell: [[23.34000016 0. 0. ] [ 0. 23.34000016 0. ] [ 0. 0. 23.34000016]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5044169218285788, 1.5044169218313073, 1.504416921849952] Formation Energy By Size: [1.4387457972231914, 1.4391662146865656, 1.4393322037617509] Relaxation Volume By Size: [5.775285245708801, 5.776509563702348, 5.777730654235711] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.50441692 1.50441692] Fitting Results: (array([ 1.50441692e+00, -3.57878130e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.4387458 1.43916621] Fitting Results: (array([ 1.43960731, -0.05513672]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [5.77528525 5.77650956] Fitting Results: (array([ 5.77779409, -0.16056629]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.50441692 1.50441692] Fitting Results: (array([ 1.50441692e+00, -5.53189468e-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: [1.43916621 1.4393322 ] Fitting Results: (array([ 1.43956021, -0.04924951]), 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: [5.77650956 5.77773065] Fitting Results: (array([ 5.77940798, -0.36230159]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.50441692 1.50441692 1.50441692] Fitting Results: (array([ 1.50441692e+00, -1.67359679e-09]), array([9.28624494e-23]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.4387458 1.43916621 1.4393322 ] Fitting Results: (array([ 1.43958659, -0.05363961]), array([1.20224032e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [5.77528525 5.77650956 5.77773065] Fitting Results: (array([ 5.7785039 , -0.21186716]), array([1.41167882e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.50441692 1.50441692 1.50441692] Fitting Results: (array([ 1.50441692e+00, -2.79722644e-08, 9.12997351e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.4387458 1.43916621 1.4393322 ] Fitting Results: (array([ 1.43952216, -0.02371632, -0.10388315]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [5.77528525 5.77650956 5.77773065] Fitting Results: (array([ 5.78071191, -1.23723957, 3.5597328 ]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.50441692 1.50441692 1.50441692] Fitting Results: (array([ 1.50441692e+00, -1.55541758e-08, 1.76482953e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.4387458 1.43916621 1.4393322 ] Fitting Results: (array([ 1.43953324, -0.03784594, -0.20080676]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [5.77528525 5.77650956 5.77773065] Fitting Results: (array([ 5.78033216, -0.75306427, 6.88098552]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.50441692 1.50441692 1.50441692] Fitting Results: (array([ 1.50441692e+00, -1.14750500e-08, 4.70569893e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.4387458 1.43916621 1.4393322 ] Fitting Results: (array([ 1.43954038, -0.04248727, -0.53542632]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [5.77528525 5.77650956 5.77773065] Fitting Results: (array([ 5.78008751, -0.59402111, 18.34729398]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[1.5044169218341694, 1.5044169218755628], [1.5044169218523746], [1.5044169219090067], [1.5044169218992667], [1.5044169218929908]] Formation Energy Fits By Size: [[1.43960730841863, 1.439560210733159], [1.4395865943377792], [1.439522158298541], [1.4395332403495875], [1.4395403801287503]] Relaxation Volume Fits By Size: [[5.777794094056229, 5.779407976396927], [5.7785038972865745], [5.780711907824506], [5.7803321624866255], [5.780087505803531]] [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" 1.5044169218755628 "source-unit" "eV" "source-std-uncert-value" 1.36384560392299e-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" [ "fcc" ] } "host-a" { "source-value" 3.8900000274181403 "source-unit" "angstrom" } "host-b" { "source-value" 3.8900000274181403 "source-unit" "angstrom" } "host-c" { "source-value" 3.8900000274181403 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9100000001503825 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.8900000274181403 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.8900000274181403 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8900000274181403 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pd" ] } } { "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" 1.439560210733159 "source-unit" "eV" "source-std-uncert-value" 4.042270727578948e-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" [ "fcc" ] } "host-a" { "source-value" 3.8900000274181403 "source-unit" "angstrom" } "host-b" { "source-value" 3.8900000274181403 "source-unit" "angstrom" } "host-c" { "source-value" 3.8900000274181403 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9100000001503825 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.8900000274181403 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.8900000274181403 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8900000274181403 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.779407976396927 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0024362425202897183 } "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" [ "fcc" ] } "host-a" { "source-value" 3.8900000274181403 "source-unit" "angstrom" } "host-b" { "source-value" 3.8900000274181403 "source-unit" "angstrom" } "host-c" { "source-value" 3.8900000274181403 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pd" ] } } ]