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: Ca fcc EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 [5.6709064245224] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[22.6836257 0. 0. ] [ 0. 22.6836257 0. ] [ 0. 0. 22.6836257]] Unrelaxed Cell Vector: [22.6836256980896, 0.0, 22.6836256980896, 0.0, 0.0, 22.6836256980896] Unrelaxed Cell Energy: -368.8099718251608 Energy of Unrelaxed Cell With Vacancy: -368.8099718251608 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:26 -366.538035* 0.1690 FIRE: 1 16:24:26 -366.542107* 0.1628 FIRE: 2 16:24:26 -366.549659* 0.1506 FIRE: 3 16:24:26 -366.559590* 0.1327 FIRE: 4 16:24:26 -366.570446* 0.1097 FIRE: 5 16:24:26 -366.580634* 0.0824 FIRE: 6 16:24:26 -366.588673* 0.0517 FIRE: 7 16:24:26 -366.593460* 0.0293 FIRE: 8 16:24:26 -366.594711* 0.0197 FIRE: 9 16:24:26 -366.594743* 0.0195 FIRE: 10 16:24:26 -366.594806* 0.0191 FIRE: 11 16:24:26 -366.594897* 0.0185 FIRE: 12 16:24:26 -366.595011* 0.0177 FIRE: 13 16:24:26 -366.595142* 0.0168 FIRE: 14 16:24:26 -366.595284* 0.0156 FIRE: 15 16:24:26 -366.595430* 0.0144 FIRE: 16 16:24:26 -366.595586* 0.0128 FIRE: 17 16:24:26 -366.595743* 0.0109 FIRE: 18 16:24:26 -366.595883* 0.0085 FIRE: 19 16:24:26 -366.595986* 0.0058 FIRE: 20 16:24:26 -366.596029* 0.0026 FIRE: 21 16:24:26 -366.596003* 0.0041 FIRE: 22 16:24:26 -366.596004* 0.0041 FIRE: 23 16:24:26 -366.596007* 0.0040 FIRE: 24 16:24:27 -366.596010* 0.0039 FIRE: 25 16:24:27 -366.596015* 0.0037 FIRE: 26 16:24:27 -366.596020* 0.0035 FIRE: 27 16:24:27 -366.596025* 0.0033 FIRE: 28 16:24:27 -366.596031* 0.0030 FIRE: 29 16:24:27 -366.596038* 0.0027 FIRE: 30 16:24:27 -366.596045* 0.0023 FIRE: 31 16:24:27 -366.596051* 0.0018 FIRE: 32 16:24:27 -366.596056* 0.0012 FIRE: 33 16:24:27 -366.596059* 0.0005 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.773217 Iterations: 428 Function evaluations: 766 Current VFE: 0.7732170105692262 Energy of Supercell: -368.8099718251608 Unrelaxed Cell Volume: 11671.788712335196 Current Relaxed Cell Volume: 11670.651086013697 Current Relaxation Volume: 1.1376263214988285 Current Cell: [[ 2.26828888e+01 0.00000000e+00 0.00000000e+00] [ 9.65614677e-08 2.26828886e+01 0.00000000e+00] [ 3.69900381e-07 -3.95812316e-07 2.26828887e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:30 -366.596091* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.773217 Iterations: 121 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:31 -366.596091* 0.0005 FIRE: 1 16:24:31 -366.596091* 0.0005 FIRE: 2 16:24:31 -366.596091* 0.0005 FIRE: 3 16:24:31 -366.596091* 0.0004 FIRE: 4 16:24:31 -366.596091* 0.0003 FIRE: 5 16:24:31 -366.596091* 0.0003 FIRE: 6 16:24:31 -366.596091* 0.0002 FIRE: 7 16:24:31 -366.596092* 0.0001 FIRE: 8 16:24:31 -366.596092* 0.0001 FIRE: 9 16:24:31 -366.596092* 0.0001 FIRE: 10 16:24:31 -366.596092* 0.0001 FIRE: 11 16:24:31 -366.596092* 0.0001 FIRE: 12 16:24:31 -366.596092* 0.0000 FIRE: 13 16:24:31 -366.596092* 0.0000 FIRE: 14 16:24:31 -366.596092* 0.0000 FIRE: 15 16:24:31 -366.596092* 0.0000 FIRE: 16 16:24:31 -366.596092* 0.0000 FIRE: 17 16:24:31 -366.596092* 0.0000 FIRE: 18 16:24:31 -366.596092* 0.0000 FIRE: 19 16:24:31 -366.596092* 0.0000 FIRE: 20 16:24:31 -366.596092* 0.0000 Optimization terminated successfully. Current function value: 0.773216 Iterations: 190 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.7732163160897585 Vacancy Formation Energy (unrelaxed): 0.8312725303421757 Unrelaxed Cell Volume: 11671.788712335196 Relaxed Cell Volume: 11670.651086013697 Relaxation Volume: 1.1376263214988285 Relaxed Cell Vector: [22.682888499547914, 9.672111555551808e-08, 22.682888335488606, 3.831518760609877e-07, -4.0514856173658643e-07, 22.682888390158972] Unrelaxed Cell Vector: [22.6836256980896, 0.0, 22.6836256980896, 0.0, 0.0, 22.6836256980896] Relaxed Cell: [[ 2.26828885e+01 0.00000000e+00 0.00000000e+00] [ 9.67211156e-08 2.26828883e+01 0.00000000e+00] [ 3.83151876e-07 -4.05148562e-07 2.26828884e+01]] Unrelaxed Cell: [[22.6836257 0. 0. ] [ 0. 22.6836257 0. ] [ 0. 0. 22.6836257]] Supercell Size: 5 Unrelaxed Cell: [[28.35453212 0. 0. ] [ 0. 28.35453212 0. ] [ 0. 0. 28.35453212]] Unrelaxed Cell Vector: [28.354532122612, 0.0, 28.354532122612, 0.0, 0.0, 28.354532122612] Unrelaxed Cell Energy: -720.3319762209215 Energy of Unrelaxed Cell With Vacancy: -720.3319762209215 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:33 -718.060040* 0.1690 FIRE: 1 16:24:33 -718.064111* 0.1628 FIRE: 2 16:24:33 -718.071661* 0.1506 FIRE: 3 16:24:33 -718.081584* 0.1328 FIRE: 4 16:24:33 -718.092428* 0.1098 FIRE: 5 16:24:33 -718.102602* 0.0825 FIRE: 6 16:24:33 -718.110636* 0.0520 FIRE: 7 16:24:33 -718.115448* 0.0284 FIRE: 8 16:24:33 -718.116782* 0.0187 FIRE: 9 16:24:33 -718.116818* 0.0185 FIRE: 10 16:24:33 -718.116888* 0.0181 FIRE: 11 16:24:33 -718.116988* 0.0175 FIRE: 12 16:24:33 -718.117114* 0.0168 FIRE: 13 16:24:33 -718.117258* 0.0158 FIRE: 14 16:24:33 -718.117414* 0.0147 FIRE: 15 16:24:33 -718.117574* 0.0135 FIRE: 16 16:24:33 -718.117746* 0.0119 FIRE: 17 16:24:33 -718.117917* 0.0100 FIRE: 18 16:24:33 -718.118070* 0.0078 FIRE: 19 16:24:33 -718.118181* 0.0051 FIRE: 20 16:24:33 -718.118227* 0.0028 FIRE: 21 16:24:33 -718.118200* 0.0046 FIRE: 22 16:24:33 -718.118201* 0.0046 FIRE: 23 16:24:33 -718.118204* 0.0045 FIRE: 24 16:24:33 -718.118208* 0.0043 FIRE: 25 16:24:33 -718.118213* 0.0041 FIRE: 26 16:24:33 -718.118219* 0.0039 FIRE: 27 16:24:33 -718.118226* 0.0036 FIRE: 28 16:24:33 -718.118233* 0.0033 FIRE: 29 16:24:33 -718.118241* 0.0030 FIRE: 30 16:24:33 -718.118249* 0.0025 FIRE: 31 16:24:33 -718.118257* 0.0020 FIRE: 32 16:24:33 -718.118263* 0.0013 FIRE: 33 16:24:33 -718.118267* 0.0006 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.773030 Iterations: 321 Function evaluations: 617 Current VFE: 0.7730299993070275 Energy of Supercell: -720.3319762209215 Unrelaxed Cell Volume: 22796.462328779657 Current Relaxed Cell Volume: 22795.342866168638 Current Relaxation Volume: 1.1194626110191166 Current Cell: [[ 2.83540680e+01 0.00000000e+00 0.00000000e+00] [ 6.78618386e-07 2.83540681e+01 0.00000000e+00] [ 6.54444543e-07 -5.52589805e-07 2.83540679e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:38 -718.118282* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.773030 Iterations: 145 Function evaluations: 312 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:41 -718.118282* 0.0006 FIRE: 1 16:24:41 -718.118282* 0.0006 FIRE: 2 16:24:41 -718.118282* 0.0005 FIRE: 3 16:24:41 -718.118283* 0.0005 FIRE: 4 16:24:41 -718.118283* 0.0004 FIRE: 5 16:24:41 -718.118283* 0.0003 FIRE: 6 16:24:41 -718.118283* 0.0002 FIRE: 7 16:24:41 -718.118283* 0.0001 FIRE: 8 16:24:41 -718.118283* 0.0001 FIRE: 9 16:24:41 -718.118283* 0.0001 FIRE: 10 16:24:41 -718.118283* 0.0001 FIRE: 11 16:24:41 -718.118283* 0.0001 FIRE: 12 16:24:41 -718.118283* 0.0001 FIRE: 13 16:24:41 -718.118283* 0.0001 FIRE: 14 16:24:41 -718.118283* 0.0001 FIRE: 15 16:24:41 -718.118283* 0.0001 FIRE: 16 16:24:41 -718.118283* 0.0001 FIRE: 17 16:24:41 -718.118283* 0.0001 FIRE: 18 16:24:41 -718.118283* 0.0000 FIRE: 19 16:24:41 -718.118283* 0.0000 FIRE: 20 16:24:41 -718.118283* 0.0000 Optimization terminated successfully. Current function value: 0.773029 Iterations: 172 Function evaluations: 408 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.7730289663090844 Vacancy Formation Energy (unrelaxed): 0.8312725303418347 Unrelaxed Cell Volume: 22796.462328779657 Relaxed Cell Volume: 22795.342866168638 Relaxation Volume: 1.1194626110191166 Relaxed Cell Vector: [28.35406839450137, 7.019070138926634e-07, 28.354068437238716, 6.704454562643497e-07, -5.396146485286919e-07, 28.354068392877284] Unrelaxed Cell Vector: [28.354532122612, 0.0, 28.354532122612, 0.0, 0.0, 28.354532122612] Relaxed Cell: [[ 2.83540684e+01 0.00000000e+00 0.00000000e+00] [ 7.01907014e-07 2.83540684e+01 0.00000000e+00] [ 6.70445456e-07 -5.39614649e-07 2.83540684e+01]] Unrelaxed Cell: [[28.35453212 0. 0. ] [ 0. 28.35453212 0. ] [ 0. 0. 28.35453212]] Supercell Size: 6 Unrelaxed Cell: [[34.02543855 0. 0. ] [ 0. 34.02543855 0. ] [ 0. 0. 34.02543855]] Unrelaxed Cell Vector: [34.0254385471344, 0.0, 34.0254385471344, 0.0, 0.0, 34.0254385471344] Unrelaxed Cell Energy: -1244.7336549095987 Energy of Unrelaxed Cell With Vacancy: -1244.7336549095987 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:44 -1242.461718* 0.1690 FIRE: 1 16:24:44 -1242.465790* 0.1628 FIRE: 2 16:24:44 -1242.473340* 0.1506 FIRE: 3 16:24:44 -1242.483264* 0.1328 FIRE: 4 16:24:44 -1242.494109* 0.1098 FIRE: 5 16:24:44 -1242.504289* 0.0825 FIRE: 6 16:24:44 -1242.512337* 0.0520 FIRE: 7 16:24:44 -1242.517176* 0.0285 FIRE: 8 16:24:44 -1242.518565* 0.0190 FIRE: 9 16:24:44 -1242.518603* 0.0188 FIRE: 10 16:24:44 -1242.518675* 0.0184 FIRE: 11 16:24:44 -1242.518779* 0.0178 FIRE: 12 16:24:44 -1242.518909* 0.0170 FIRE: 13 16:24:44 -1242.519059* 0.0161 FIRE: 14 16:24:44 -1242.519221* 0.0150 FIRE: 15 16:24:44 -1242.519387* 0.0138 FIRE: 16 16:24:44 -1242.519566* 0.0122 FIRE: 17 16:24:44 -1242.519745* 0.0103 FIRE: 18 16:24:44 -1242.519906* 0.0081 FIRE: 19 16:24:44 -1242.520025* 0.0054 FIRE: 20 16:24:44 -1242.520079* 0.0029 FIRE: 21 16:24:44 -1242.520059* 0.0047 FIRE: 22 16:24:44 -1242.520061* 0.0047 FIRE: 23 16:24:44 -1242.520064* 0.0046 FIRE: 24 16:24:44 -1242.520068* 0.0044 FIRE: 25 16:24:44 -1242.520074* 0.0043 FIRE: 26 16:24:44 -1242.520080* 0.0040 FIRE: 27 16:24:44 -1242.520088* 0.0038 FIRE: 28 16:24:44 -1242.520095* 0.0035 FIRE: 29 16:24:44 -1242.520103* 0.0031 FIRE: 30 16:24:44 -1242.520112* 0.0026 FIRE: 31 16:24:44 -1242.520120* 0.0021 FIRE: 32 16:24:44 -1242.520126* 0.0014 FIRE: 33 16:24:44 -1242.520130* 0.0007 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.772851 Iterations: 300 Function evaluations: 553 Current VFE: 0.7728514357468157 Energy of Supercell: -1244.7336549095987 Unrelaxed Cell Volume: 39392.28690413128 Current Relaxed Cell Volume: 39391.164695553445 Current Relaxation Volume: 1.1222085778354085 Current Cell: [[ 3.40251153e+01 0.00000000e+00 0.00000000e+00] [-5.61054936e-07 3.40251153e+01 0.00000000e+00] [ 1.10372888e-06 -3.48213025e-07 3.40251157e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:50 -1242.520140* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.772851 Iterations: 117 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:53 -1242.520140* 0.0007 FIRE: 1 16:24:53 -1242.520140* 0.0006 FIRE: 2 16:24:53 -1242.520140* 0.0006 FIRE: 3 16:24:53 -1242.520140* 0.0005 FIRE: 4 16:24:53 -1242.520140* 0.0005 FIRE: 5 16:24:53 -1242.520141* 0.0004 FIRE: 6 16:24:53 -1242.520141* 0.0003 FIRE: 7 16:24:53 -1242.520141* 0.0001 FIRE: 8 16:24:54 -1242.520141* 0.0001 FIRE: 9 16:24:54 -1242.520141* 0.0001 FIRE: 10 16:24:54 -1242.520141* 0.0002 FIRE: 11 16:24:54 -1242.520141* 0.0002 FIRE: 12 16:24:54 -1242.520141* 0.0002 FIRE: 13 16:24:54 -1242.520141* 0.0002 FIRE: 14 16:24:54 -1242.520141* 0.0002 FIRE: 15 16:24:54 -1242.520141* 0.0001 FIRE: 16 16:24:54 -1242.520141* 0.0001 FIRE: 17 16:24:54 -1242.520141* 0.0001 FIRE: 18 16:24:54 -1242.520141* 0.0001 FIRE: 19 16:24:54 -1242.520141* 0.0001 FIRE: 20 16:24:54 -1242.520141* 0.0000 Optimization terminated successfully. Current function value: 0.772850 Iterations: 164 Function evaluations: 398 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.7728495723945343 Vacancy Formation Energy (unrelaxed): 0.831272530339902 Unrelaxed Cell Volume: 39392.28690413128 Relaxed Cell Volume: 39391.164695553445 Relaxation Volume: 1.1222085778354085 Relaxed Cell Vector: [34.02511544692107, -5.656272297263531e-07, 34.025114888510444, 1.1157747261995258e-06, -3.4889349959988365e-07, 34.02511550453366] Unrelaxed Cell Vector: [34.0254385471344, 0.0, 34.0254385471344, 0.0, 0.0, 34.0254385471344] Relaxed Cell: [[ 3.40251154e+01 0.00000000e+00 0.00000000e+00] [-5.65627230e-07 3.40251149e+01 0.00000000e+00] [ 1.11577473e-06 -3.48893500e-07 3.40251155e+01]] Unrelaxed Cell: [[34.02543855 0. 0. ] [ 0. 34.02543855 0. ] [ 0. 0. 34.02543855]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.8312725303421757, 0.8312725303418347, 0.831272530339902] Formation Energy By Size: [0.7732163160897585, 0.7730289663090844, 0.7728495723945343] Relaxation Volume By Size: [1.1376263214988285, 1.1194626110191166, 1.1222085778354085] [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: [0.83127253 0.83127253] Fitting Results: (array([8.31272530e-01, 4.47244655e-11]), 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: [0.77321632 0.77302897] Fitting Results: (array([0.7728324 , 0.02457046]), 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: [1.13762632 1.11946261] Fitting Results: (array([1.1004056 , 2.38212596]), 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: [0.83127253 0.83127253] Fitting Results: (array([8.31272530e-01, 5.73463331e-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: [0.77302897 0.77284957] Fitting Results: (array([0.77260315, 0.05322677]), 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: [1.11946261 1.12220858] Fitting Results: (array([ 1.12598051, -0.81473741]), 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: [0.83127253 0.83127253 0.83127253] Fitting Results: (array([8.31272530e-01, 1.79198237e-10]), array([9.69499909e-25]), 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: [0.77321632 0.77302897 0.77284957] Fitting Results: (array([0.77273158, 0.0318577 ]), array([2.84847525e-09]), 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: [1.13762632 1.11946261 1.12220858] Fitting Results: (array([1.11165373, 1.56917021]), array([3.54503303e-05]), 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: [0.83127253 0.83127253 0.83127253] Fitting Results: (array([ 8.31272530e-01, 2.86632136e-09, -9.32874746e-09]), 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: [0.77321632 0.77302897 0.77284957] Fitting Results: (array([ 0.77241793, 0.17751086, -0.50565659]), 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: [1.13762632 1.11946261 1.12220858] Fitting Results: (array([ 1.14664368, -14.67972439, 56.41045375]), 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: [0.83127253 0.83127253 0.83127253] Fitting Results: (array([ 8.31272530e-01, 1.59747636e-09, -1.80325266e-08]), 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: [0.77321632 0.77302897 0.77284957] Fitting Results: (array([ 0.77247187, 0.10873423, -0.97743733]), 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: [1.13762632 1.11946261 1.12220858] Fitting Results: (array([ 1.14062592, -7.00708427, 109.04175613]), 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: [0.83127253 0.83127253 0.83127253] Fitting Results: (array([ 8.31272530e-01, 1.18068287e-09, -4.80814943e-08]), 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: [0.77321632 0.77302897 0.77284957] Fitting Results: (array([ 0.77250663, 0.0861423 , -2.60621533]), 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: [1.13762632 1.11946261 1.12220858] Fitting Results: (array([ 1.13674889, -4.48675563, 290.74631085]), 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: [[0.8312725303414763, 0.8312725303372472], [0.8312725303396165], [0.8312725303338306], [0.8312725303348258], [0.8312725303354661]] Formation Energy Fits By Size: [[0.7728324026047702, 0.7726031521822406], [0.7727315757437494], [0.772417929986554], [0.7724718724438001], [0.7725066256885432]] Relaxation Volume Fits By Size: [[1.100405603302697, 1.1259805102753702], [1.1116537290967459], [1.1466436801473308], [1.14062592318654], [1.1367488921586002]] [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" 0.8312725303372472 "source-unit" "eV" "source-std-uncert-value" 1.8633522813647178e-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" [ "fcc" ] } "host-a" { "source-value" 5.6709064245224 "source-unit" "angstrom" } "host-b" { "source-value" 5.6709064245224 "source-unit" "angstrom" } "host-c" { "source-value" 5.6709064245224 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.4406639524420812 "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" 5.6709064245224 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.6709064245224 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.6709064245224 "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" [ "Ca" ] } } { "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" 0.7726031521822406 "source-unit" "eV" "source-std-uncert-value" 0.00018523156819693677 } "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" 5.6709064245224 "source-unit" "angstrom" } "host-b" { "source-value" 5.6709064245224 "source-unit" "angstrom" } "host-c" { "source-value" 5.6709064245224 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.4406639524420812 "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" 5.6709064245224 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.6709064245224 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.6709064245224 "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" [ "Ca" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.1259805102753702 "source-unit" "angstrom^3" "source-std-uncert-value" 0.02067047315380053 } "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" 5.6709064245224 "source-unit" "angstrom" } "host-b" { "source-value" 5.6709064245224 "source-unit" "angstrom" } "host-c" { "source-value" 5.6709064245224 "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" [ "Ca" ] } } ]