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: Ni fcc EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 [3.518121123313904] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.07248449 0. 0. ] [ 0. 14.07248449 0. ] [ 0. 0. 14.07248449]] Unrelaxed Cell Vector: [14.072484493255615, 0.0, 14.072484493255615, 0.0, 0.0, 14.072484493255615] Unrelaxed Cell Energy: -1122.6902450052407 Energy of Unrelaxed Cell With Vacancy: -1122.6902450052407 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:53 -1116.526590* 0.2073 FIRE: 1 14:02:53 -1116.529432* 0.1884 FIRE: 2 14:02:53 -1116.534153* 0.1524 FIRE: 3 14:02:53 -1116.539198* 0.1033 FIRE: 4 14:02:53 -1116.543046* 0.0466 FIRE: 5 14:02:53 -1116.544841* 0.0282 FIRE: 6 14:02:53 -1116.544849* 0.0543 FIRE: 7 14:02:53 -1116.544941* 0.0526 FIRE: 8 14:02:53 -1116.545115* 0.0493 FIRE: 9 14:02:53 -1116.545352* 0.0445 FIRE: 10 14:02:53 -1116.545625* 0.0384 FIRE: 11 14:02:53 -1116.545905* 0.0310 FIRE: 12 14:02:53 -1116.546165* 0.0228 FIRE: 13 14:02:53 -1116.546379* 0.0140 FIRE: 14 14:02:53 -1116.546543* 0.0068 FIRE: 15 14:02:53 -1116.546631* 0.0063 FIRE: 16 14:02:53 -1116.546641* 0.0158 FIRE: 17 14:02:53 -1116.546644* 0.0156 FIRE: 18 14:02:53 -1116.546652* 0.0152 FIRE: 19 14:02:53 -1116.546662* 0.0146 FIRE: 20 14:02:53 -1116.546675* 0.0138 FIRE: 21 14:02:53 -1116.546690* 0.0129 FIRE: 22 14:02:53 -1116.546706* 0.0118 FIRE: 23 14:02:53 -1116.546723* 0.0106 FIRE: 24 14:02:53 -1116.546741* 0.0091 FIRE: 25 14:02:53 -1116.546759* 0.0073 FIRE: 26 14:02:53 -1116.546776* 0.0053 FIRE: 27 14:02:53 -1116.546790* 0.0030 FIRE: 28 14:02:53 -1116.546800* 0.0027 FIRE: 29 14:02:53 -1116.546806* 0.0034 FIRE: 30 14:02:53 -1116.546810* 0.0039 FIRE: 31 14:02:53 -1116.546813* 0.0051 FIRE: 32 14:02:53 -1116.546818* 0.0057 FIRE: 33 14:02:53 -1116.546825* 0.0053 FIRE: 34 14:02:53 -1116.546829* 0.0040 FIRE: 35 14:02:53 -1116.546830* 0.0039 FIRE: 36 14:02:53 -1116.546830* 0.0038 FIRE: 37 14:02:53 -1116.546831* 0.0035 FIRE: 38 14:02:53 -1116.546832* 0.0031 FIRE: 39 14:02:53 -1116.546834* 0.0027 FIRE: 40 14:02:53 -1116.546835* 0.0022 FIRE: 41 14:02:53 -1116.546836* 0.0017 FIRE: 42 14:02:53 -1116.546837* 0.0011 FIRE: 43 14:02:53 -1116.546837* 0.0005 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.757863 Iterations: 279 Function evaluations: 522 Current VFE: 1.7578631386102188 Energy of Supercell: -1122.6902450052407 Unrelaxed Cell Volume: 2786.841930941984 Current Relaxed Cell Volume: 2787.2691433226087 Current Relaxation Volume: -0.4272123806244963 Current Cell: [[ 1.40732031e+01 0.00000000e+00 0.00000000e+00] [-8.73809292e-07 1.40732039e+01 0.00000000e+00] [-3.07504723e-07 -7.29117671e-07 1.40732036e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:58 -1116.546873* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.757863 Iterations: 119 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:01 -1116.546873* 0.0006 FIRE: 1 14:03:01 -1116.546873* 0.0006 FIRE: 2 14:03:01 -1116.546874* 0.0005 FIRE: 3 14:03:01 -1116.546874* 0.0005 FIRE: 4 14:03:01 -1116.546874* 0.0003 FIRE: 5 14:03:01 -1116.546875* 0.0002 FIRE: 6 14:03:01 -1116.546875* 0.0002 FIRE: 7 14:03:01 -1116.546875* 0.0002 FIRE: 8 14:03:01 -1116.546875* 0.0001 FIRE: 9 14:03:01 -1116.546875* 0.0001 FIRE: 10 14:03:01 -1116.546875* 0.0001 FIRE: 11 14:03:01 -1116.546875* 0.0001 FIRE: 12 14:03:01 -1116.546875* 0.0001 FIRE: 13 14:03:01 -1116.546875* 0.0001 FIRE: 14 14:03:01 -1116.546875* 0.0001 FIRE: 15 14:03:01 -1116.546875* 0.0001 FIRE: 16 14:03:01 -1116.546875* 0.0000 FIRE: 17 14:03:01 -1116.546875* 0.0000 FIRE: 18 14:03:01 -1116.546875* 0.0000 FIRE: 19 14:03:01 -1116.546875* 0.0000 FIRE: 20 14:03:01 -1116.546875* 0.0000 Optimization terminated successfully. Current function value: 1.757861 Iterations: 188 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.7578608926455672 Vacancy Formation Energy (unrelaxed): 1.7781465497018871 Unrelaxed Cell Volume: 2786.841930941984 Relaxed Cell Volume: 2787.2691433226087 Relaxation Volume: -0.4272123806244963 Relaxed Cell Vector: [14.073213318014876, -8.718395886414905e-07, 14.07321277431985, -3.157306866339362e-07, -7.50613694506747e-07, 14.07321321905083] Unrelaxed Cell Vector: [14.072484493255615, 0.0, 14.072484493255615, 0.0, 0.0, 14.072484493255615] Relaxed Cell: [[ 1.40732133e+01 0.00000000e+00 0.00000000e+00] [-8.71839589e-07 1.40732128e+01 0.00000000e+00] [-3.15730687e-07 -7.50613695e-07 1.40732132e+01]] Unrelaxed Cell: [[14.07248449 0. 0. ] [ 0. 14.07248449 0. ] [ 0. 0. 14.07248449]] Supercell Size: 5 Unrelaxed Cell: [[17.59060562 0. 0. ] [ 0. 17.59060562 0. ] [ 0. 0. 17.59060562]] Unrelaxed Cell Vector: [17.59060561656952, 0.0, 17.59060561656952, 0.0, 0.0, 17.59060561656952] Unrelaxed Cell Energy: -2192.7543847789743 Energy of Unrelaxed Cell With Vacancy: -2192.7543847789743 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:05 -2186.590729* 0.2073 FIRE: 1 14:03:05 -2186.593572* 0.1884 FIRE: 2 14:03:05 -2186.598294* 0.1525 FIRE: 3 14:03:05 -2186.603344* 0.1034 FIRE: 4 14:03:05 -2186.607206* 0.0468 FIRE: 5 14:03:05 -2186.609031* 0.0284 FIRE: 6 14:03:05 -2186.609075* 0.0536 FIRE: 7 14:03:05 -2186.609167* 0.0519 FIRE: 8 14:03:05 -2186.609340* 0.0486 FIRE: 9 14:03:05 -2186.609575* 0.0438 FIRE: 10 14:03:05 -2186.609845* 0.0377 FIRE: 11 14:03:05 -2186.610123* 0.0304 FIRE: 12 14:03:05 -2186.610378* 0.0222 FIRE: 13 14:03:05 -2186.610586* 0.0134 FIRE: 14 14:03:05 -2186.610743* 0.0049 FIRE: 15 14:03:05 -2186.610824* 0.0067 FIRE: 16 14:03:05 -2186.610828* 0.0160 FIRE: 17 14:03:05 -2186.610832* 0.0158 FIRE: 18 14:03:05 -2186.610840* 0.0154 FIRE: 19 14:03:05 -2186.610851* 0.0148 FIRE: 20 14:03:05 -2186.610865* 0.0140 FIRE: 21 14:03:05 -2186.610881* 0.0130 FIRE: 22 14:03:05 -2186.610899* 0.0119 FIRE: 23 14:03:05 -2186.610917* 0.0107 FIRE: 24 14:03:05 -2186.610937* 0.0091 FIRE: 25 14:03:05 -2186.610958* 0.0073 FIRE: 26 14:03:05 -2186.610979* 0.0052 FIRE: 27 14:03:05 -2186.610997* 0.0029 FIRE: 28 14:03:05 -2186.611013* 0.0027 FIRE: 29 14:03:05 -2186.611026* 0.0035 FIRE: 30 14:03:05 -2186.611037* 0.0039 FIRE: 31 14:03:05 -2186.611048* 0.0053 FIRE: 32 14:03:06 -2186.611062* 0.0058 FIRE: 33 14:03:06 -2186.611077* 0.0053 FIRE: 34 14:03:06 -2186.611089* 0.0038 FIRE: 35 14:03:06 -2186.611091* 0.0012 FIRE: 36 14:03:06 -2186.611092* 0.0012 FIRE: 37 14:03:06 -2186.611092* 0.0012 FIRE: 38 14:03:06 -2186.611093* 0.0012 FIRE: 39 14:03:06 -2186.611094* 0.0011 FIRE: 40 14:03:06 -2186.611094* 0.0010 FIRE: 41 14:03:06 -2186.611095* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.757763 Iterations: 276 Function evaluations: 536 Current VFE: 1.75776320184832 Energy of Supercell: -2192.7543847789743 Unrelaxed Cell Volume: 5443.050646371057 Current Relaxed Cell Volume: 5443.467041643066 Current Relaxation Volume: -0.41639527200914017 Current Cell: [[ 1.75910530e+01 0.00000000e+00 0.00000000e+00] [ 7.31084355e-08 1.75910545e+01 0.00000000e+00] [ 3.68341977e-08 -6.26214037e-07 1.75910550e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:14 -2186.611113* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.757763 Iterations: 121 Function evaluations: 296 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:19 -2186.611113* 0.0008 FIRE: 1 14:03:19 -2186.611113* 0.0008 FIRE: 2 14:03:19 -2186.611114* 0.0007 FIRE: 3 14:03:19 -2186.611114* 0.0005 FIRE: 4 14:03:19 -2186.611115* 0.0004 FIRE: 5 14:03:19 -2186.611115* 0.0002 FIRE: 6 14:03:19 -2186.611115* 0.0002 FIRE: 7 14:03:19 -2186.611116* 0.0002 FIRE: 8 14:03:19 -2186.611116* 0.0003 FIRE: 9 14:03:19 -2186.611116* 0.0003 FIRE: 10 14:03:19 -2186.611116* 0.0003 FIRE: 11 14:03:19 -2186.611116* 0.0003 FIRE: 12 14:03:19 -2186.611116* 0.0002 FIRE: 13 14:03:19 -2186.611116* 0.0002 FIRE: 14 14:03:19 -2186.611116* 0.0002 FIRE: 15 14:03:19 -2186.611116* 0.0001 FIRE: 16 14:03:19 -2186.611116* 0.0001 FIRE: 17 14:03:19 -2186.611116* 0.0001 FIRE: 18 14:03:19 -2186.611116* 0.0001 FIRE: 19 14:03:19 -2186.611116* 0.0001 FIRE: 20 14:03:19 -2186.611116* 0.0001 Optimization terminated successfully. Current function value: 1.757760 Iterations: 188 Function evaluations: 432 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.7577602529345313 Vacancy Formation Energy (unrelaxed): 1.7781465497137106 Unrelaxed Cell Volume: 5443.050646371057 Relaxed Cell Volume: 5443.467041643066 Relaxation Volume: -0.41639527200914017 Relaxed Cell Vector: [17.591058700545048, 7.480221589668911e-08, 17.591057885488098, 3.721687845324449e-08, -6.444165110455496e-07, 17.591058547963605] Unrelaxed Cell Vector: [17.59060561656952, 0.0, 17.59060561656952, 0.0, 0.0, 17.59060561656952] Relaxed Cell: [[ 1.75910587e+01 0.00000000e+00 0.00000000e+00] [ 7.48022159e-08 1.75910579e+01 0.00000000e+00] [ 3.72168785e-08 -6.44416511e-07 1.75910585e+01]] Unrelaxed Cell: [[17.59060562 0. 0. ] [ 0. 17.59060562 0. ] [ 0. 0. 17.59060562]] Supercell Size: 6 Unrelaxed Cell: [[21.10872674 0. 0. ] [ 0. 21.10872674 0. ] [ 0. 0. 21.10872674]] Unrelaxed Cell Vector: [21.108726739883423, 0.0, 21.108726739883423, 0.0, 0.0, 21.108726739883423] Unrelaxed Cell Energy: -3789.079576902035 Energy of Unrelaxed Cell With Vacancy: -3789.079576902035 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:26 -3782.915922* 0.2073 FIRE: 1 14:03:26 -3782.918764* 0.1884 FIRE: 2 14:03:26 -3782.923486* 0.1525 FIRE: 3 14:03:26 -3782.928536* 0.1034 FIRE: 4 14:03:26 -3782.932398* 0.0468 FIRE: 5 14:03:26 -3782.934222* 0.0284 FIRE: 6 14:03:26 -3782.934265* 0.0536 FIRE: 7 14:03:26 -3782.934357* 0.0519 FIRE: 8 14:03:26 -3782.934530* 0.0486 FIRE: 9 14:03:26 -3782.934765* 0.0438 FIRE: 10 14:03:26 -3782.935035* 0.0377 FIRE: 11 14:03:26 -3782.935312* 0.0304 FIRE: 12 14:03:26 -3782.935567* 0.0222 FIRE: 13 14:03:26 -3782.935776* 0.0135 FIRE: 14 14:03:26 -3782.935934* 0.0049 FIRE: 15 14:03:26 -3782.936016* 0.0067 FIRE: 16 14:03:26 -3782.936022* 0.0159 FIRE: 17 14:03:26 -3782.936026* 0.0157 FIRE: 18 14:03:26 -3782.936033* 0.0153 FIRE: 19 14:03:26 -3782.936044* 0.0147 FIRE: 20 14:03:26 -3782.936059* 0.0140 FIRE: 21 14:03:26 -3782.936075* 0.0130 FIRE: 22 14:03:26 -3782.936093* 0.0119 FIRE: 23 14:03:26 -3782.936111* 0.0106 FIRE: 24 14:03:26 -3782.936131* 0.0091 FIRE: 25 14:03:26 -3782.936153* 0.0073 FIRE: 26 14:03:26 -3782.936173* 0.0052 FIRE: 27 14:03:26 -3782.936192* 0.0029 FIRE: 28 14:03:26 -3782.936208* 0.0028 FIRE: 29 14:03:26 -3782.936221* 0.0035 FIRE: 30 14:03:26 -3782.936232* 0.0040 FIRE: 31 14:03:26 -3782.936244* 0.0052 FIRE: 32 14:03:26 -3782.936258* 0.0057 FIRE: 33 14:03:26 -3782.936274* 0.0053 FIRE: 34 14:03:26 -3782.936288* 0.0037 FIRE: 35 14:03:26 -3782.936294* 0.0013 FIRE: 36 14:03:26 -3782.936294* 0.0013 FIRE: 37 14:03:26 -3782.936295* 0.0012 FIRE: 38 14:03:26 -3782.936296* 0.0012 FIRE: 39 14:03:26 -3782.936297* 0.0011 FIRE: 40 14:03:26 -3782.936298* 0.0011 FIRE: 41 14:03:26 -3782.936299* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.757759 Iterations: 241 Function evaluations: 472 Current VFE: 1.75775913424377 Energy of Supercell: -3789.079576902035 Unrelaxed Cell Volume: 9405.591516929195 Current Relaxed Cell Volume: 9406.004692160892 Current Relaxation Volume: -0.413175231697096 Current Cell: [[ 2.11090375e+01 0.00000000e+00 0.00000000e+00] [-2.41012377e-08 2.11090349e+01 0.00000000e+00] [-2.66954773e-07 3.44802659e-06 2.11090351e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:37 -3782.936309* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.757759 Iterations: 133 Function evaluations: 304 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:44 -3782.936309* 0.0009 FIRE: 1 14:03:44 -3782.936309* 0.0008 FIRE: 2 14:03:44 -3782.936310* 0.0007 FIRE: 3 14:03:44 -3782.936311* 0.0006 FIRE: 4 14:03:44 -3782.936312* 0.0004 FIRE: 5 14:03:44 -3782.936313* 0.0003 FIRE: 6 14:03:44 -3782.936314* 0.0002 FIRE: 7 14:03:44 -3782.936314* 0.0002 FIRE: 8 14:03:44 -3782.936314* 0.0003 FIRE: 9 14:03:44 -3782.936314* 0.0003 FIRE: 10 14:03:44 -3782.936314* 0.0003 FIRE: 11 14:03:44 -3782.936314* 0.0003 FIRE: 12 14:03:44 -3782.936315* 0.0003 FIRE: 13 14:03:44 -3782.936315* 0.0002 FIRE: 14 14:03:44 -3782.936315* 0.0002 FIRE: 15 14:03:44 -3782.936315* 0.0001 FIRE: 16 14:03:44 -3782.936315* 0.0001 FIRE: 17 14:03:44 -3782.936315* 0.0001 FIRE: 18 14:03:44 -3782.936315* 0.0001 FIRE: 19 14:03:44 -3782.936315* 0.0001 FIRE: 20 14:03:44 -3782.936315* 0.0001 Optimization terminated successfully. Current function value: 1.757753 Iterations: 194 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.7577533537173622 Vacancy Formation Energy (unrelaxed): 1.7781465497423596 Unrelaxed Cell Volume: 9405.591516929195 Relaxed Cell Volume: 9406.004692160892 Relaxation Volume: -0.413175231697096 Relaxed Cell Vector: [21.10903764201844, -2.5174756493202126e-08, 21.109039234748884, -2.804648970897546e-07, 3.3122294386810175e-06, 21.10903794965322] Unrelaxed Cell Vector: [21.108726739883423, 0.0, 21.108726739883423, 0.0, 0.0, 21.108726739883423] Relaxed Cell: [[ 2.11090376e+01 0.00000000e+00 0.00000000e+00] [-2.51747565e-08 2.11090392e+01 0.00000000e+00] [-2.80464897e-07 3.31222944e-06 2.11090379e+01]] Unrelaxed Cell: [[21.10872674 0. 0. ] [ 0. 21.10872674 0. ] [ 0. 0. 21.10872674]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7781465497018871, 1.7781465497137106, 1.7781465497423596] Formation Energy By Size: [1.7578608926455672, 1.7577602529345313, 1.7577533537173622] Relaxation Volume By Size: [-0.4272123806244963, -0.41639527200914017, -0.413175231697096] [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: [1.77814655 1.77814655] Fitting Results: (array([ 1.77814655e+00, -1.55065421e-09]), 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: [1.75786089 1.75776025] Fitting Results: (array([1.75765466, 0.01319865]), 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: [-0.42721238 -0.41639527] Fitting Results: (array([-0.40504617, -1.4186372 ]), 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: [1.77814655 1.77814655] Fitting Results: (array([ 1.77814655e+00, -8.50030113e-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: [1.75776025 1.75775335] Fitting Results: (array([1.75774388, 0.00204702]), 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: [-0.41639527 -0.41317523] Fitting Results: (array([-0.4087521 , -0.95539658]), 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: [1.77814655 1.77814655 1.77814655] Fitting Results: (array([ 1.77814655e+00, -3.31790774e-09]), array([1.67532173e-22]), 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: [1.75786089 1.75776025 1.75775335] Fitting Results: (array([1.7576939 , 0.01036281]), array([4.31368918e-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: [-0.42721238 -0.41639527 -0.41317523] Fitting Results: (array([-0.40667608, -1.30083606]), array([7.4436407e-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: [1.77814655 1.77814655 1.77814655] Fitting Results: (array([ 1.77814655e+00, -3.86413314e-08, 1.22630518e-07]), 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: [1.75786089 1.75776025 1.75775335] Fitting Results: (array([ 1.75781596, -0.04631826, 0.19677679]), 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: [-0.42721238 -0.41639527 -0.41317523] Fitting Results: (array([-0.41174629, 1.0537056 , -8.17414149]), 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: [1.77814655 1.77814655 1.77814655] Fitting Results: (array([ 1.77814655e+00, -2.19618018e-08, 2.37045549e-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: [1.75786089 1.75776025 1.75775335] Fitting Results: (array([ 1.75779496, -0.01955377, 0.38037076]), 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: [-0.42721238 -0.41639527 -0.41317523] Fitting Results: (array([ -0.41087429, -0.05809623, -15.80066608]), 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: [1.77814655 1.77814655 1.77814655] Fitting Results: (array([ 1.77814655e+00, -1.64828669e-08, 6.32052540e-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: [1.75786089 1.75776025 1.75775335] Fitting Results: (array([ 1.75778144, -0.01076209, 1.01421142]), 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: [-0.42721238 -0.41639527 -0.41317523] Fitting Results: (array([ -0.41031249, -0.42330377, -42.13051528]), 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: [[1.7781465497261144, 1.7781465497817133], [1.7781465497505673], [1.7781465498266331], [1.778146549813551], [1.7781465498051217]] Formation Energy Fits By Size: [[1.757654663729509, 1.7577438767707014], [1.757693900607707], [1.7578159561814661], [1.7577949644179303], [1.757781440156466]] Relaxation Volume Fits By Size: [[-0.40504617444548763, -0.40875209940033225], [-0.4066760810613724], [-0.41174629042345173], [-0.41087428898403244], [-0.41031248885500327]] [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" 1.7781465497817133 "source-unit" "eV" "source-std-uncert-value" 5.780526407936033e-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" 3.518121123313904 "source-unit" "angstrom" } "host-b" { "source-value" 3.518121123313904 "source-unit" "angstrom" } "host-c" { "source-value" 3.518121123313904 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.385508769553807 "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" 3.518121123313904 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.518121123313904 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.518121123313904 "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" [ "Ni" ] } } { "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" 1.7577438767707014 "source-unit" "eV" "source-std-uncert-value" 7.231082866167119e-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" 3.518121123313904 "source-unit" "angstrom" } "host-b" { "source-value" 3.518121123313904 "source-unit" "angstrom" } "host-c" { "source-value" 3.518121123313904 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.385508769553807 "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" 3.518121123313904 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.518121123313904 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.518121123313904 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -0.40875209940033225 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004434814268590496 } "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" 3.518121123313904 "source-unit" "angstrom" } "host-b" { "source-value" 3.518121123313904 "source-unit" "angstrom" } "host-c" { "source-value" 3.518121123313904 "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" [ "Ni" ] } } ]