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: Yb fcc LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [5.143477164208889] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[20.57390866 0. 0. ] [ 0. 20.57390866 0. ] [ 0. 0. 20.57390866]] Unrelaxed Cell Vector: [20.573908656835556, 0.0, 20.573908656835556, 0.0, 0.0, 20.573908656835556] Unrelaxed Cell Energy: -277.90318861263194 Energy of Unrelaxed Cell With Vacancy: -277.90318861263194 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:44 -275.732070* 0.0928 FIRE: 1 13:44:44 -275.733193* 0.0886 FIRE: 2 13:44:44 -275.735229* 0.0803 FIRE: 3 13:44:44 -275.737800* 0.0684 FIRE: 4 13:44:44 -275.740449* 0.0535 FIRE: 5 13:44:44 -275.742730* 0.0365 FIRE: 6 13:44:44 -275.744318* 0.0185 FIRE: 7 13:44:44 -275.745097* 0.0154 FIRE: 8 13:44:44 -275.745195* 0.0154 FIRE: 9 13:44:44 -275.745229* 0.0151 FIRE: 10 13:44:44 -275.745293* 0.0145 FIRE: 11 13:44:44 -275.745385* 0.0138 FIRE: 12 13:44:44 -275.745497* 0.0129 FIRE: 13 13:44:44 -275.745622* 0.0119 FIRE: 14 13:44:44 -275.745753* 0.0106 FIRE: 15 13:44:44 -275.745881* 0.0093 FIRE: 16 13:44:44 -275.746010* 0.0076 FIRE: 17 13:44:44 -275.746127* 0.0057 FIRE: 18 13:44:44 -275.746220* 0.0035 FIRE: 19 13:44:44 -275.746277* 0.0044 FIRE: 20 13:44:44 -275.746300* 0.0071 FIRE: 21 13:44:44 -275.746302* 0.0070 FIRE: 22 13:44:44 -275.746307* 0.0068 FIRE: 23 13:44:45 -275.746314* 0.0066 FIRE: 24 13:44:45 -275.746323* 0.0064 FIRE: 25 13:44:45 -275.746333* 0.0060 FIRE: 26 13:44:45 -275.746345* 0.0057 FIRE: 27 13:44:45 -275.746357* 0.0052 FIRE: 28 13:44:45 -275.746371* 0.0047 FIRE: 29 13:44:45 -275.746386* 0.0040 FIRE: 30 13:44:45 -275.746402* 0.0033 FIRE: 31 13:44:45 -275.746417* 0.0024 FIRE: 32 13:44:45 -275.746431* 0.0016 FIRE: 33 13:44:45 -275.746444* 0.0020 FIRE: 34 13:44:45 -275.746455* 0.0022 FIRE: 35 13:44:45 -275.746466* 0.0023 FIRE: 36 13:44:45 -275.746478* 0.0021 FIRE: 37 13:44:45 -275.746490* 0.0018 FIRE: 38 13:44:45 -275.746501* 0.0015 FIRE: 39 13:44:45 -275.746506* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.071098 Iterations: 313 Function evaluations: 580 Current VFE: 1.0710979466103936 Energy of Supercell: -277.90318861263194 Unrelaxed Cell Volume: 8708.641685938339 Current Relaxed Cell Volume: 8707.344695137379 Current Relaxation Volume: 1.2969908009599749 Current Cell: [[ 2.05728872e+01 0.00000000e+00 0.00000000e+00] [ 3.80112506e-07 2.05728873e+01 0.00000000e+00] [ 2.53327799e-07 -2.81333767e-07 2.05728872e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:58 -275.746531* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.071098 Iterations: 110 Function evaluations: 278 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:04 -275.746531* 0.0008 FIRE: 1 13:45:04 -275.746532* 0.0007 FIRE: 2 13:45:04 -275.746532* 0.0007 FIRE: 3 13:45:04 -275.746533* 0.0006 FIRE: 4 13:45:04 -275.746533* 0.0004 FIRE: 5 13:45:04 -275.746534* 0.0003 FIRE: 6 13:45:04 -275.746535* 0.0003 FIRE: 7 13:45:04 -275.746535* 0.0002 FIRE: 8 13:45:04 -275.746535* 0.0002 FIRE: 9 13:45:04 -275.746536* 0.0002 FIRE: 10 13:45:04 -275.746536* 0.0003 FIRE: 11 13:45:04 -275.746536* 0.0003 FIRE: 12 13:45:04 -275.746536* 0.0003 FIRE: 13 13:45:04 -275.746536* 0.0003 FIRE: 14 13:45:04 -275.746536* 0.0002 FIRE: 15 13:45:04 -275.746536* 0.0002 FIRE: 16 13:45:04 -275.746536* 0.0002 FIRE: 17 13:45:04 -275.746536* 0.0002 FIRE: 18 13:45:04 -275.746536* 0.0001 FIRE: 19 13:45:04 -275.746536* 0.0001 FIRE: 20 13:45:04 -275.746536* 0.0001 Optimization terminated successfully. Current function value: 1.071093 Iterations: 191 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.0710931023117496 Vacancy Formation Energy (unrelaxed): 1.0855593305205389 Unrelaxed Cell Volume: 8708.641685938339 Relaxed Cell Volume: 8707.344695137379 Relaxation Volume: 1.2969908009599749 Relaxed Cell Vector: [20.572893395659825, 3.868148360317546e-07, 20.572893322466545, 2.564075420189415e-07, -2.8891651924976714e-07, 20.57289311927851] Unrelaxed Cell Vector: [20.573908656835556, 0.0, 20.573908656835556, 0.0, 0.0, 20.573908656835556] Relaxed Cell: [[ 2.05728934e+01 0.00000000e+00 0.00000000e+00] [ 3.86814836e-07 2.05728933e+01 0.00000000e+00] [ 2.56407542e-07 -2.88916519e-07 2.05728931e+01]] Unrelaxed Cell: [[20.57390866 0. 0. ] [ 0. 20.57390866 0. ] [ 0. 0. 20.57390866]] Supercell Size: 5 Unrelaxed Cell: [[25.71738582 0. 0. ] [ 0. 25.71738582 0. ] [ 0. 0. 25.71738582]] Unrelaxed Cell Vector: [25.717385821044445, 0.0, 25.717385821044445, 0.0, 0.0, 25.717385821044445] Unrelaxed Cell Energy: -542.7796652592268 Energy of Unrelaxed Cell With Vacancy: -542.7796652592268 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:14 -540.608547* 0.0928 FIRE: 1 13:45:14 -540.609670* 0.0886 FIRE: 2 13:45:14 -540.611705* 0.0803 FIRE: 3 13:45:14 -540.614278* 0.0684 FIRE: 4 13:45:14 -540.616927* 0.0535 FIRE: 5 13:45:14 -540.619209* 0.0365 FIRE: 6 13:45:14 -540.620798* 0.0185 FIRE: 7 13:45:14 -540.621578* 0.0154 FIRE: 8 13:45:14 -540.621680* 0.0154 FIRE: 9 13:45:14 -540.621713* 0.0151 FIRE: 10 13:45:14 -540.621778* 0.0145 FIRE: 11 13:45:14 -540.621870* 0.0138 FIRE: 12 13:45:14 -540.621982* 0.0129 FIRE: 13 13:45:14 -540.622108* 0.0119 FIRE: 14 13:45:14 -540.622239* 0.0106 FIRE: 15 13:45:14 -540.622367* 0.0092 FIRE: 16 13:45:14 -540.622495* 0.0076 FIRE: 17 13:45:14 -540.622613* 0.0057 FIRE: 18 13:45:14 -540.622705* 0.0035 FIRE: 19 13:45:14 -540.622761* 0.0044 FIRE: 20 13:45:14 -540.622782* 0.0071 FIRE: 21 13:45:14 -540.622785* 0.0070 FIRE: 22 13:45:14 -540.622789* 0.0068 FIRE: 23 13:45:14 -540.622796* 0.0066 FIRE: 24 13:45:14 -540.622805* 0.0064 FIRE: 25 13:45:14 -540.622816* 0.0060 FIRE: 26 13:45:14 -540.622828* 0.0056 FIRE: 27 13:45:14 -540.622840* 0.0052 FIRE: 28 13:45:14 -540.622855* 0.0047 FIRE: 29 13:45:14 -540.622870* 0.0040 FIRE: 30 13:45:14 -540.622887* 0.0033 FIRE: 31 13:45:14 -540.622904* 0.0024 FIRE: 32 13:45:14 -540.622920* 0.0016 FIRE: 33 13:45:14 -540.622935* 0.0019 FIRE: 34 13:45:14 -540.622950* 0.0022 FIRE: 35 13:45:14 -540.622964* 0.0023 FIRE: 36 13:45:14 -540.622980* 0.0021 FIRE: 37 13:45:14 -540.622998* 0.0018 FIRE: 38 13:45:14 -540.623014* 0.0015 FIRE: 39 13:45:14 -540.623026* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.071068 Iterations: 305 Function evaluations: 580 Current VFE: 1.0710676397508223 Energy of Supercell: -542.7796652592268 Unrelaxed Cell Volume: 17009.06579284833 Current Relaxed Cell Volume: 17007.774680153158 Current Relaxation Volume: 1.2911126951730694 Current Cell: [[ 2.57167360e+01 0.00000000e+00 0.00000000e+00] [ 6.07937816e-07 2.57167346e+01 0.00000000e+00] [-5.26161039e-07 -1.12568650e-07 2.57167347e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:39 -540.623038* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.071068 Iterations: 97 Function evaluations: 256 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:49 -540.623038* 0.0008 FIRE: 1 13:45:49 -540.623039* 0.0007 FIRE: 2 13:45:49 -540.623039* 0.0007 FIRE: 3 13:45:49 -540.623040* 0.0006 FIRE: 4 13:45:49 -540.623041* 0.0004 FIRE: 5 13:45:49 -540.623043* 0.0003 FIRE: 6 13:45:49 -540.623044* 0.0003 FIRE: 7 13:45:49 -540.623045* 0.0003 FIRE: 8 13:45:49 -540.623046* 0.0003 FIRE: 9 13:45:49 -540.623047* 0.0003 FIRE: 10 13:45:49 -540.623048* 0.0004 FIRE: 11 13:45:49 -540.623048* 0.0004 FIRE: 12 13:45:49 -540.623049* 0.0003 FIRE: 13 13:45:49 -540.623050* 0.0002 FIRE: 14 13:45:49 -540.623050* 0.0002 FIRE: 15 13:45:49 -540.623050* 0.0002 FIRE: 16 13:45:49 -540.623050* 0.0002 FIRE: 17 13:45:49 -540.623050* 0.0002 FIRE: 18 13:45:49 -540.623050* 0.0002 FIRE: 19 13:45:49 -540.623050* 0.0001 FIRE: 20 13:45:49 -540.623050* 0.0001 Optimization terminated successfully. Current function value: 1.071056 Iterations: 180 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.0710556056033056 Vacancy Formation Energy (unrelaxed): 1.0855593305184357 Unrelaxed Cell Volume: 17009.06579284833 Relaxed Cell Volume: 17007.774680153158 Relaxation Volume: 1.2911126951730694 Relaxed Cell Vector: [25.71673671214686, 6.020918972205268e-07, 25.71673593799301, -5.401325317859814e-07, -1.145776796989906e-07, 25.716736333799403] Unrelaxed Cell Vector: [25.717385821044445, 0.0, 25.717385821044445, 0.0, 0.0, 25.717385821044445] Relaxed Cell: [[ 2.57167367e+01 0.00000000e+00 0.00000000e+00] [ 6.02091897e-07 2.57167359e+01 0.00000000e+00] [-5.40132532e-07 -1.14577680e-07 2.57167363e+01]] Unrelaxed Cell: [[25.71738582 0. 0. ] [ 0. 25.71738582 0. ] [ 0. 0. 25.71738582]] Supercell Size: 6 Unrelaxed Cell: [[30.86086299 0. 0. ] [ 0. 30.86086299 0. ] [ 0. 0. 30.86086299]] Unrelaxed Cell Vector: [30.860862985253334, 0.0, 30.860862985253334, 0.0, 0.0, 30.860862985253334] Unrelaxed Cell Energy: -937.9232615679897 Energy of Unrelaxed Cell With Vacancy: -937.9232615679897 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:07 -935.752143* 0.0928 FIRE: 1 13:46:07 -935.753266* 0.0886 FIRE: 2 13:46:07 -935.755302* 0.0803 FIRE: 3 13:46:07 -935.757874* 0.0684 FIRE: 4 13:46:07 -935.760523* 0.0535 FIRE: 5 13:46:07 -935.762805* 0.0365 FIRE: 6 13:46:08 -935.764394* 0.0185 FIRE: 7 13:46:08 -935.765174* 0.0154 FIRE: 8 13:46:08 -935.765276* 0.0154 FIRE: 9 13:46:08 -935.765310* 0.0151 FIRE: 10 13:46:08 -935.765374* 0.0145 FIRE: 11 13:46:08 -935.765466* 0.0138 FIRE: 12 13:46:08 -935.765578* 0.0129 FIRE: 13 13:46:08 -935.765704* 0.0119 FIRE: 14 13:46:08 -935.765835* 0.0106 FIRE: 15 13:46:08 -935.765963* 0.0092 FIRE: 16 13:46:08 -935.766092* 0.0076 FIRE: 17 13:46:08 -935.766210* 0.0057 FIRE: 18 13:46:09 -935.766302* 0.0035 FIRE: 19 13:46:09 -935.766358* 0.0044 FIRE: 20 13:46:09 -935.766379* 0.0071 FIRE: 21 13:46:09 -935.766382* 0.0070 FIRE: 22 13:46:09 -935.766387* 0.0068 FIRE: 23 13:46:09 -935.766394* 0.0066 FIRE: 24 13:46:09 -935.766403* 0.0064 FIRE: 25 13:46:09 -935.766413* 0.0060 FIRE: 26 13:46:09 -935.766425* 0.0056 FIRE: 27 13:46:09 -935.766438* 0.0052 FIRE: 28 13:46:09 -935.766452* 0.0047 FIRE: 29 13:46:10 -935.766468* 0.0040 FIRE: 30 13:46:10 -935.766484* 0.0033 FIRE: 31 13:46:10 -935.766501* 0.0024 FIRE: 32 13:46:10 -935.766517* 0.0016 FIRE: 33 13:46:10 -935.766532* 0.0019 FIRE: 34 13:46:10 -935.766546* 0.0021 FIRE: 35 13:46:10 -935.766560* 0.0023 FIRE: 36 13:46:10 -935.766576* 0.0021 FIRE: 37 13:46:10 -935.766594* 0.0018 FIRE: 38 13:46:10 -935.766612* 0.0016 FIRE: 39 13:46:10 -935.766625* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.071070 Iterations: 274 Function evaluations: 518 Current VFE: 1.0710702709565112 Energy of Supercell: -937.9232615679897 Unrelaxed Cell Volume: 29391.66569004194 Current Relaxed Cell Volume: 29390.37627146514 Current Relaxation Volume: 1.289418576801836 Current Cell: [[ 3.08604118e+01 0.00000000e+00 0.00000000e+00] [-3.58703337e-07 3.08604116e+01 0.00000000e+00] [-6.11377575e-08 2.70890027e-07 3.08604117e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:47:16 -935.766632* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.071070 Iterations: 100 Function evaluations: 259 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:47:44 -935.766632* 0.0009 FIRE: 1 13:47:44 -935.766632* 0.0008 FIRE: 2 13:47:44 -935.766633* 0.0007 FIRE: 3 13:47:44 -935.766635* 0.0006 FIRE: 4 13:47:44 -935.766636* 0.0005 FIRE: 5 13:47:44 -935.766638* 0.0003 FIRE: 6 13:47:44 -935.766639* 0.0003 FIRE: 7 13:47:44 -935.766641* 0.0004 FIRE: 8 13:47:44 -935.766643* 0.0004 FIRE: 9 13:47:44 -935.766645* 0.0003 FIRE: 10 13:47:44 -935.766646* 0.0004 FIRE: 11 13:47:44 -935.766648* 0.0004 FIRE: 12 13:47:44 -935.766650* 0.0003 FIRE: 13 13:47:45 -935.766652* 0.0002 FIRE: 14 13:47:45 -935.766652* 0.0003 FIRE: 15 13:47:45 -935.766653* 0.0002 FIRE: 16 13:47:45 -935.766653* 0.0002 FIRE: 17 13:47:45 -935.766653* 0.0002 FIRE: 18 13:47:45 -935.766653* 0.0002 FIRE: 19 13:47:45 -935.766653* 0.0001 FIRE: 20 13:47:45 -935.766653* 0.0001 Optimization terminated successfully. Current function value: 1.071049 Iterations: 153 Function evaluations: 401 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.0710490206882923 Vacancy Formation Energy (unrelaxed): 1.0855593305198 Unrelaxed Cell Volume: 29391.66569004194 Relaxed Cell Volume: 29390.37627146514 Relaxation Volume: 1.289418576801836 Relaxed Cell Vector: [30.860411781403315, -3.597743916437382e-07, 30.860411555435164, -6.114115992509545e-08, 2.8360299333714487e-07, 30.860411724801274] Unrelaxed Cell Vector: [30.860862985253334, 0.0, 30.860862985253334, 0.0, 0.0, 30.860862985253334] Relaxed Cell: [[ 3.08604118e+01 0.00000000e+00 0.00000000e+00] [-3.59774392e-07 3.08604116e+01 0.00000000e+00] [-6.11411599e-08 2.83602993e-07 3.08604117e+01]] Unrelaxed Cell: [[30.86086299 0. 0. ] [ 0. 30.86086299 0. ] [ 0. 0. 30.86086299]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0855593305205389, 1.0855593305184357, 1.0855593305198] Formation Energy By Size: [1.0710931023117496, 1.0710556056033056, 1.0710490206882923] Relaxation Volume By Size: [1.2969908009599749, 1.2911126951730694, 1.289418576801836] [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: [1.08555933 1.08555933] Fitting Results: (array([1.08555933e+00, 2.75800893e-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: [1.0710931 1.07105561] Fitting Results: (array([1.07101626, 0.0049176 ]), 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: [1.2969908 1.2911127] Fitting Results: (array([1.2849455 , 0.77089912]), 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: [1.08555933 1.08555933] Fitting Results: (array([ 1.08555933e+00, -4.04731876e-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: [1.07105561 1.07104902] Fitting Results: (array([1.07103998, 0.00195377]), 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: [1.2911127 1.28941858] Fitting Results: (array([1.28709149, 0.50265051]), 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: [1.08555933 1.08555933 1.08555933] Fitting Results: (array([1.08555933e+00, 1.02752221e-10]), array([1.60679446e-24]), 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: [1.0710931 1.07105561 1.07104902] Fitting Results: (array([1.07102669, 0.0041639 ]), array([3.04705443e-11]), 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: [1.2969908 1.2911127 1.28941858] Fitting Results: (array([1.28588933, 0.70268405]), array([2.49601452e-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: [1.08555933 1.08555933 1.08555933] Fitting Results: (array([ 1.08555933e+00, -3.35659250e-09, 1.20096296e-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: [1.0710931 1.07105561 1.07104902] Fitting Results: (array([ 1.07105913, -0.01090056, 0.05229854]), 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: [1.2969908 1.2911127 1.28941858] Fitting Results: (array([ 1.28882534, -0.66075972, 4.73339779]), 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: [1.08555933 1.08555933 1.08555933] Fitting Results: (array([ 1.08555933e+00, -1.72310863e-09, 2.32146883e-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: [1.0710931 1.07105561 1.07104902] Fitting Results: (array([ 1.07105355, -0.0037872 , 0.1010934 ]), 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: [1.2969908 1.2911127 1.28941858] Fitting Results: (array([ 1.28832039, -0.01694895, 9.14968722]), 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: [1.08555933 1.08555933 1.08555933] Fitting Results: (array([ 1.08555933e+00, -1.18653765e-09, 6.18990855e-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: [1.0710931 1.07105561 1.07104902] Fitting Results: (array([ 1.07104996, -0.00145059, 0.269553 ]), 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: [1.2969908 1.2911127 1.28941858] Fitting Results: (array([ 1.28799507, 0.19453168, 24.39650551]), 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: [[1.0855593305162285, 1.0855593305216735], [1.0855593305186233], [1.0855593305260733], [1.0855593305247921], [1.0855593305239664]] Formation Energy Fits By Size: [[1.071016264794446, 1.0710399754753623], [1.071026693013086], [1.0710591324493473], [1.0710535533434182], [1.0710499589199578]] Relaxation Volume Fits By Size: [[1.2849455022163154, 1.2870914911270652], [1.28588933177732], [1.2888253364721738], [1.2883203868463846], [1.2879950654052748]] [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" 1.0855593305216735 "source-unit" "eV" "source-std-uncert-value" 2.1250268218864675e-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" 5.143477164208889 "source-unit" "angstrom" } "host-b" { "source-value" 5.143477164208889 "source-unit" "angstrom" } "host-c" { "source-value" 5.143477164208889 "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" [ "Yb" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.0855593305177578 "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" 5.143477164208889 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.143477164208889 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.143477164208889 "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" [ "Yb" ] } } { "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" 1.0710399754753623 "source-unit" "eV" "source-std-uncert-value" 2.8610549656242192e-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" 5.143477164208889 "source-unit" "angstrom" } "host-b" { "source-value" 5.143477164208889 "source-unit" "angstrom" } "host-c" { "source-value" 5.143477164208889 "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" [ "Yb" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.0855593305177578 "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" 5.143477164208889 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.143477164208889 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.143477164208889 "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" [ "Yb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.2870914911270652 "source-unit" "angstrom^3" "source-std-uncert-value" 0.001733846145566959 } "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" 5.143477164208889 "source-unit" "angstrom" } "host-b" { "source-value" 5.143477164208889 "source-unit" "angstrom" } "host-c" { "source-value" 5.143477164208889 "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" [ "Yb" ] } } ]