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: Mg hcp EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 [3.108942666230565, 5.159521982691511] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.54471333 0. 0. ] [-7.77235667 13.46211664 0. ] [ 0. 0. 25.79760991]] Unrelaxed Cell Vector: [15.544713331152824, -7.772356665576412, 13.46211663932497, 0.0, 0.0, 25.797609913457556] Unrelaxed Cell Energy: -335.89659894891054 Energy of Unrelaxed Cell With Vacancy: -335.89659894891054 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:46 -333.569111* 0.1160 FIRE: 1 13:35:46 -333.570583* 0.1104 FIRE: 2 13:35:46 -333.573241* 0.0994 FIRE: 3 13:35:46 -333.576578* 0.0838 FIRE: 4 13:35:46 -333.579977* 0.0644 FIRE: 5 13:35:46 -333.582844* 0.0424 FIRE: 6 13:35:46 -333.584747* 0.0201 FIRE: 7 13:35:46 -333.585543* 0.0204 FIRE: 8 13:35:46 -333.585427* 0.0234 FIRE: 9 13:35:46 -333.585468* 0.0229 FIRE: 10 13:35:46 -333.585546* 0.0220 FIRE: 11 13:35:46 -333.585657* 0.0206 FIRE: 12 13:35:46 -333.585794* 0.0188 FIRE: 13 13:35:46 -333.585946* 0.0167 FIRE: 14 13:35:46 -333.586105* 0.0142 FIRE: 15 13:35:46 -333.586259* 0.0114 FIRE: 16 13:35:46 -333.586413* 0.0083 FIRE: 17 13:35:46 -333.586550* 0.0055 FIRE: 18 13:35:46 -333.586648* 0.0039 FIRE: 19 13:35:46 -333.586690* 0.0043 FIRE: 20 13:35:46 -333.586673* 0.0080 FIRE: 21 13:35:46 -333.586675* 0.0079 FIRE: 22 13:35:46 -333.586680* 0.0077 FIRE: 23 13:35:46 -333.586686* 0.0074 FIRE: 24 13:35:46 -333.586693* 0.0071 FIRE: 25 13:35:46 -333.586702* 0.0066 FIRE: 26 13:35:46 -333.586712* 0.0061 FIRE: 27 13:35:46 -333.586723* 0.0055 FIRE: 28 13:35:46 -333.586734* 0.0048 FIRE: 29 13:35:46 -333.586747* 0.0039 FIRE: 30 13:35:46 -333.586759* 0.0029 FIRE: 31 13:35:46 -333.586771* 0.0021 FIRE: 32 13:35:46 -333.586781* 0.0018 FIRE: 33 13:35:46 -333.586788* 0.0019 FIRE: 34 13:35:46 -333.586792* 0.0020 FIRE: 35 13:35:46 -333.586795* 0.0029 FIRE: 36 13:35:47 -333.586800* 0.0035 FIRE: 37 13:35:47 -333.586806* 0.0036 FIRE: 38 13:35:47 -333.586815* 0.0032 FIRE: 39 13:35:47 -333.586824* 0.0023 FIRE: 40 13:35:47 -333.586829* 0.0010 FIRE: 41 13:35:47 -333.586827* 0.0017 FIRE: 42 13:35:47 -333.586828* 0.0017 FIRE: 43 13:35:47 -333.586829* 0.0016 FIRE: 44 13:35:47 -333.586830* 0.0014 FIRE: 45 13:35:47 -333.586831* 0.0012 FIRE: 46 13:35:47 -333.586832* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.966156 Iterations: 352 Function evaluations: 641 Current VFE: 0.9661555378111757 Energy of Supercell: -335.89659894891054 Unrelaxed Cell Volume: 5398.530234063893 Current Relaxed Cell Volume: 5397.588484243895 Current Relaxation Volume: 0.9417498199973124 Current Cell: [[ 1.55441546e+01 0.00000000e+00 0.00000000e+00] [-7.77207844e+00 1.34616349e+01 0.00000000e+00] [-1.80408579e-05 5.31936200e-05 2.57949600e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:50 -333.586857* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.966156 Iterations: 272 Function evaluations: 524 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:53 -333.586857* 0.0010 FIRE: 1 13:35:53 -333.586857* 0.0009 FIRE: 2 13:35:53 -333.586858* 0.0009 FIRE: 3 13:35:53 -333.586858* 0.0008 FIRE: 4 13:35:53 -333.586859* 0.0006 FIRE: 5 13:35:53 -333.586860* 0.0005 FIRE: 6 13:35:53 -333.586860* 0.0004 FIRE: 7 13:35:53 -333.586861* 0.0004 FIRE: 8 13:35:53 -333.586861* 0.0004 FIRE: 9 13:35:53 -333.586862* 0.0004 FIRE: 10 13:35:53 -333.586862* 0.0002 FIRE: 11 13:35:53 -333.586862* 0.0002 FIRE: 12 13:35:53 -333.586862* 0.0002 FIRE: 13 13:35:53 -333.586862* 0.0002 FIRE: 14 13:35:53 -333.586862* 0.0002 FIRE: 15 13:35:53 -333.586862* 0.0001 FIRE: 16 13:35:53 -333.586862* 0.0001 FIRE: 17 13:35:53 -333.586862* 0.0001 FIRE: 18 13:35:53 -333.586862* 0.0001 FIRE: 19 13:35:53 -333.586862* 0.0001 FIRE: 20 13:35:53 -333.586862* 0.0001 Optimization terminated successfully. Current function value: 0.966151 Iterations: 334 Function evaluations: 656 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.9661505946298803 Vacancy Formation Energy (unrelaxed): 0.9839015277391923 Unrelaxed Cell Volume: 5398.530234063893 Relaxed Cell Volume: 5397.588484243895 Relaxation Volume: 0.9417498199973124 Relaxed Cell Vector: [15.544158974406447, -7.772079634178524, 13.461636432591279, -2.2859732847303793e-05, 1.913259549130276e-06, 25.794934711013337] Unrelaxed Cell Vector: [15.544713331152824, -7.772356665576412, 13.46211663932497, 0.0, 0.0, 25.797609913457556] Relaxed Cell: [[ 1.55441590e+01 0.00000000e+00 0.00000000e+00] [-7.77207963e+00 1.34616364e+01 0.00000000e+00] [-2.28597328e-05 1.91325955e-06 2.57949347e+01]] Unrelaxed Cell: [[15.54471333 0. 0. ] [-7.77235667 13.46211664 0. ] [ 0. 0. 25.79760991]] Supercell Size: 6 Unrelaxed Cell: [[18.653656 0. 0. ] [-9.326828 16.15453997 0. ] [ 0. 0. 30.9571319 ]] Unrelaxed Cell Vector: [18.65365599738339, -9.326827998691694, 16.154539967189965, 0.0, 0.0, 30.957131896149065] Unrelaxed Cell Energy: -580.4293229836968 Energy of Unrelaxed Cell With Vacancy: -580.4293229836968 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:56 -578.101835* 0.1160 FIRE: 1 13:35:56 -578.103307* 0.1104 FIRE: 2 13:35:56 -578.105968* 0.0994 FIRE: 3 13:35:56 -578.109313* 0.0838 FIRE: 4 13:35:56 -578.112731* 0.0644 FIRE: 5 13:35:56 -578.115633* 0.0424 FIRE: 6 13:35:56 -578.117593* 0.0231 FIRE: 7 13:35:56 -578.118473* 0.0218 FIRE: 8 13:35:56 -578.118467* 0.0229 FIRE: 9 13:35:56 -578.118510* 0.0224 FIRE: 10 13:35:56 -578.118591* 0.0214 FIRE: 11 13:35:56 -578.118707* 0.0201 FIRE: 12 13:35:56 -578.118849* 0.0183 FIRE: 13 13:35:56 -578.119009* 0.0161 FIRE: 14 13:35:56 -578.119176* 0.0136 FIRE: 15 13:35:56 -578.119339* 0.0116 FIRE: 16 13:35:56 -578.119505* 0.0096 FIRE: 17 13:35:56 -578.119656* 0.0074 FIRE: 18 13:35:56 -578.119772* 0.0049 FIRE: 19 13:35:56 -578.119836* 0.0051 FIRE: 20 13:35:56 -578.119845* 0.0089 FIRE: 21 13:35:56 -578.119847* 0.0088 FIRE: 22 13:35:56 -578.119852* 0.0087 FIRE: 23 13:35:56 -578.119859* 0.0084 FIRE: 24 13:35:56 -578.119867* 0.0080 FIRE: 25 13:35:56 -578.119877* 0.0076 FIRE: 26 13:35:56 -578.119889* 0.0071 FIRE: 27 13:35:56 -578.119901* 0.0065 FIRE: 28 13:35:56 -578.119915* 0.0057 FIRE: 29 13:35:56 -578.119930* 0.0049 FIRE: 30 13:35:56 -578.119945* 0.0039 FIRE: 31 13:35:56 -578.119960* 0.0027 FIRE: 32 13:35:56 -578.119974* 0.0019 FIRE: 33 13:35:56 -578.119985* 0.0020 FIRE: 34 13:35:56 -578.119995* 0.0022 FIRE: 35 13:35:56 -578.120003* 0.0023 FIRE: 36 13:35:56 -578.120011* 0.0029 FIRE: 37 13:35:56 -578.120020* 0.0031 FIRE: 38 13:35:56 -578.120030* 0.0028 FIRE: 39 13:35:56 -578.120037* 0.0019 FIRE: 40 13:35:56 -578.120038* 0.0016 FIRE: 41 13:35:56 -578.120038* 0.0016 FIRE: 42 13:35:56 -578.120039* 0.0015 FIRE: 43 13:35:56 -578.120039* 0.0014 FIRE: 44 13:35:56 -578.120040* 0.0013 FIRE: 45 13:35:56 -578.120042* 0.0011 FIRE: 46 13:35:56 -578.120043* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.965679 Iterations: 372 Function evaluations: 673 Current VFE: 0.9656788921228099 Energy of Supercell: -580.4293229836968 Unrelaxed Cell Volume: 9328.660244462397 Current Relaxed Cell Volume: 9327.692178121757 Current Relaxation Volume: 0.9680663406397798 Current Cell: [[ 1.86532391e+01 0.00000000e+00 0.00000000e+00] [-9.32661947e+00 1.61541785e+01 0.00000000e+00] [ 1.20461897e-09 1.03518248e-06 3.09553038e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:02 -578.120058* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.965679 Iterations: 154 Function evaluations: 348 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:04 -578.120058* 0.0010 FIRE: 1 13:36:04 -578.120058* 0.0009 FIRE: 2 13:36:04 -578.120059* 0.0009 FIRE: 3 13:36:04 -578.120059* 0.0008 FIRE: 4 13:36:04 -578.120060* 0.0008 FIRE: 5 13:36:04 -578.120061* 0.0007 FIRE: 6 13:36:05 -578.120062* 0.0006 FIRE: 7 13:36:05 -578.120063* 0.0005 FIRE: 8 13:36:05 -578.120065* 0.0004 FIRE: 9 13:36:05 -578.120066* 0.0003 FIRE: 10 13:36:05 -578.120067* 0.0003 FIRE: 11 13:36:05 -578.120067* 0.0003 FIRE: 12 13:36:05 -578.120068* 0.0003 FIRE: 13 13:36:05 -578.120068* 0.0003 FIRE: 14 13:36:05 -578.120068* 0.0003 FIRE: 15 13:36:05 -578.120068* 0.0003 FIRE: 16 13:36:05 -578.120068* 0.0002 FIRE: 17 13:36:05 -578.120068* 0.0002 FIRE: 18 13:36:05 -578.120068* 0.0002 FIRE: 19 13:36:05 -578.120068* 0.0002 FIRE: 20 13:36:05 -578.120068* 0.0002 Optimization terminated successfully. Current function value: 0.965668 Iterations: 207 Function evaluations: 470 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.9656682789668594 Vacancy Formation Energy (unrelaxed): 0.9839015277374301 Unrelaxed Cell Volume: 9328.660244462397 Relaxed Cell Volume: 9327.692178121757 Relaxation Volume: 0.9680663406397798 Relaxed Cell Vector: [18.65324507906854, -9.326622446411653, 16.154184140832268, 1.2360396225455217e-09, 1.0706213074396362e-06, 30.955287377722268] Unrelaxed Cell Vector: [18.65365599738339, -9.326827998691694, 16.154539967189965, 0.0, 0.0, 30.957131896149065] Relaxed Cell: [[ 1.86532451e+01 0.00000000e+00 0.00000000e+00] [-9.32662245e+00 1.61541841e+01 0.00000000e+00] [ 1.23603962e-09 1.07062131e-06 3.09552874e+01]] Unrelaxed Cell: [[18.653656 0. 0. ] [-9.326828 16.15453997 0. ] [ 0. 0. 30.9571319 ]] Supercell Size: 7 Unrelaxed Cell: [[ 21.76259866 0. 0. ] [-10.88129933 18.8469633 0. ] [ 0. 0. 36.11665388]] Unrelaxed Cell Vector: [21.762598663613954, -10.881299331806977, 18.84696329505496, 0.0, 0.0, 36.11665387884058] Unrelaxed Cell Energy: -921.7002675156614 Energy of Unrelaxed Cell With Vacancy: -921.7002675156614 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:08 -919.372780* 0.1160 FIRE: 1 13:36:08 -919.374252* 0.1104 FIRE: 2 13:36:08 -919.376912* 0.0994 FIRE: 3 13:36:08 -919.380258* 0.0838 FIRE: 4 13:36:08 -919.383676* 0.0644 FIRE: 5 13:36:08 -919.386580* 0.0424 FIRE: 6 13:36:08 -919.388545* 0.0232 FIRE: 7 13:36:08 -919.389437* 0.0221 FIRE: 8 13:36:08 -919.389456* 0.0229 FIRE: 9 13:36:08 -919.389499* 0.0224 FIRE: 10 13:36:08 -919.389583* 0.0214 FIRE: 11 13:36:08 -919.389701* 0.0200 FIRE: 12 13:36:08 -919.389847* 0.0182 FIRE: 13 13:36:08 -919.390012* 0.0160 FIRE: 14 13:36:08 -919.390184* 0.0136 FIRE: 15 13:36:08 -919.390353* 0.0122 FIRE: 16 13:36:08 -919.390526* 0.0104 FIRE: 17 13:36:08 -919.390686* 0.0082 FIRE: 18 13:36:08 -919.390812* 0.0058 FIRE: 19 13:36:08 -919.390888* 0.0052 FIRE: 20 13:36:08 -919.390910* 0.0091 FIRE: 21 13:36:08 -919.390913* 0.0090 FIRE: 22 13:36:08 -919.390918* 0.0088 FIRE: 23 13:36:08 -919.390925* 0.0085 FIRE: 24 13:36:08 -919.390935* 0.0082 FIRE: 25 13:36:08 -919.390946* 0.0077 FIRE: 26 13:36:08 -919.390959* 0.0072 FIRE: 27 13:36:08 -919.390972* 0.0066 FIRE: 28 13:36:08 -919.390988* 0.0059 FIRE: 29 13:36:08 -919.391005* 0.0051 FIRE: 30 13:36:08 -919.391023* 0.0041 FIRE: 31 13:36:08 -919.391041* 0.0029 FIRE: 32 13:36:08 -919.391059* 0.0025 FIRE: 33 13:36:08 -919.391075* 0.0026 FIRE: 34 13:36:08 -919.391089* 0.0027 FIRE: 35 13:36:08 -919.391102* 0.0028 FIRE: 36 13:36:08 -919.391115* 0.0026 FIRE: 37 13:36:08 -919.391128* 0.0027 FIRE: 38 13:36:08 -919.391141* 0.0023 FIRE: 39 13:36:09 -919.391150* 0.0015 FIRE: 40 13:36:09 -919.391149* 0.0015 FIRE: 41 13:36:09 -919.391150* 0.0015 FIRE: 42 13:36:09 -919.391150* 0.0014 FIRE: 43 13:36:09 -919.391151* 0.0013 FIRE: 44 13:36:09 -919.391152* 0.0012 FIRE: 45 13:36:09 -919.391153* 0.0011 FIRE: 46 13:36:09 -919.391155* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.965517 Iterations: 361 Function evaluations: 666 Current VFE: 0.9655170424763355 Energy of Supercell: -921.7002675156614 Unrelaxed Cell Volume: 14813.566962271334 Current Relaxed Cell Volume: 14812.586579648962 Current Relaxation Volume: 0.9803826223724172 Current Cell: [[ 2.17622830e+01 0.00000000e+00 0.00000000e+00] [-1.08811402e+01 1.88466897e+01 0.00000000e+00] [-6.62323008e-07 6.67654224e-07 3.61153119e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:16 -919.391164* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.965517 Iterations: 147 Function evaluations: 340 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:20 -919.391164* 0.0010 FIRE: 1 13:36:20 -919.391164* 0.0010 FIRE: 2 13:36:20 -919.391165* 0.0009 FIRE: 3 13:36:20 -919.391166* 0.0009 FIRE: 4 13:36:20 -919.391167* 0.0008 FIRE: 5 13:36:20 -919.391168* 0.0007 FIRE: 6 13:36:20 -919.391169* 0.0006 FIRE: 7 13:36:20 -919.391170* 0.0005 FIRE: 8 13:36:20 -919.391171* 0.0003 FIRE: 9 13:36:20 -919.391172* 0.0003 FIRE: 10 13:36:20 -919.391173* 0.0002 FIRE: 11 13:36:20 -919.391174* 0.0002 FIRE: 12 13:36:20 -919.391175* 0.0003 FIRE: 13 13:36:20 -919.391175* 0.0003 FIRE: 14 13:36:20 -919.391175* 0.0003 FIRE: 15 13:36:20 -919.391176* 0.0003 FIRE: 16 13:36:20 -919.391176* 0.0003 FIRE: 17 13:36:20 -919.391177* 0.0002 FIRE: 18 13:36:20 -919.391177* 0.0002 FIRE: 19 13:36:20 -919.391177* 0.0001 FIRE: 20 13:36:20 -919.391177* 0.0001 Optimization terminated successfully. Current function value: 0.965504 Iterations: 211 Function evaluations: 474 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.9655043594308381 Vacancy Formation Energy (unrelaxed): 0.9839015277381122 Unrelaxed Cell Volume: 14813.566962271334 Relaxed Cell Volume: 14812.586579648962 Relaxation Volume: 0.9803826223724172 Relaxed Cell Vector: [21.762288803568364, -10.881143724124716, 18.846694982078994, -6.783274839010441e-07, 6.678017728667795e-07, 36.1153005536473] Unrelaxed Cell Vector: [21.762598663613954, -10.881299331806977, 18.84696329505496, 0.0, 0.0, 36.11665387884058] Relaxed Cell: [[ 2.17622888e+01 0.00000000e+00 0.00000000e+00] [-1.08811437e+01 1.88466950e+01 0.00000000e+00] [-6.78327484e-07 6.67801773e-07 3.61153006e+01]] Unrelaxed Cell: [[ 21.76259866 0. 0. ] [-10.88129933 18.8469633 0. ] [ 0. 0. 36.11665388]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.9839015277391923, 0.9839015277374301, 0.9839015277381122] Formation Energy By Size: [0.9661505946298803, 0.9656682789668594, 0.9655043594308381] Relaxation Volume By Size: [0.9417498199973124, 0.9680663406397798, 0.9803826223724172] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.98390153 0.98390153] Fitting Results: (array([9.83901528e-01, 5.22825260e-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: [0.96615059 0.96566828] Fitting Results: (array([0.96500576, 0.14310465]), 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: [0.94174982 0.96806634] Fitting Results: (array([ 1.00421541, -7.80819843]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.98390153 0.98390153] Fitting Results: (array([ 9.83901528e-01, -3.97886490e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.96566828 0.96550436] Fitting Results: (array([0.96522557, 0.09562575]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.96806634 0.98038262] Fitting Results: (array([ 1.00133 , -7.18495024]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.98390153 0.98390153 0.98390153] Fitting Results: (array([9.83901528e-01, 2.55566649e-10]), array([7.04804162e-25]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.96615059 0.96566828 0.96550436] Fitting Results: (array([0.9651043 , 0.12932323]), array([1.87403605e-09]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.94174982 0.96806634 0.98038262] Fitting Results: (array([ 1.00292189, -7.62729192]), array([3.22922861e-07]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.98390153 0.98390153 0.98390153] Fitting Results: (array([ 9.83901528e-01, -5.33621289e-09, 2.38378337e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.96615059 0.96566828 0.96550436] Fitting Results: (array([ 0.96545601, -0.15901669, 1.2291971 ]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.94174982 0.96806634 0.98038262] Fitting Results: (array([ 0.99830497, -3.84229783, -16.13548233]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.98390153 0.98390153 0.98390153] Fitting Results: (array([ 9.83901528e-01, -2.65063977e-09, 5.58819941e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.96615059 0.96566828 0.96550436] Fitting Results: (array([ 0.96539278, -0.0205352 , 2.88155316]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.94174982 0.96806634 0.98038262] Fitting Results: (array([ 0.99913503, -5.66012315, -37.82570758]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.98390153 0.98390153 0.98390153] Fitting Results: (array([ 9.83901528e-01, -1.76426475e-09, 1.81089595e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.96615059 0.96566828 0.96550436] Fitting Results: (array([0.9653516 , 0.02517069, 9.33787893]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.94174982 0.96806634 0.98038262] Fitting Results: (array([ 0.99967552, -6.26009748, -122.57690858]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[0.9839015277350097, 0.9839015277392723], [0.983901527736921], [0.9839015277437412], [0.9839015277425152], [0.9839015277417171]] Formation Energy Fits By Size: [[0.965005757451721, 0.9652255671491016], [0.965104297605313], [0.9654560127995805], [0.9653927792433453], [0.9653516048196178]] Relaxation Volume Fits By Size: [[1.004215407456356, 1.001329999177533], [1.0029218859313291], [0.9983049743690896], [0.9991350315905639], [0.9996755219534376]] [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" 0.9839015277392723 "source-unit" "eV" "source-std-uncert-value" 1.2683045497397749e-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" [ "hcp" ] } "host-a" { "source-value" 3.108942666230565 "source-unit" "angstrom" } "host-b" { "source-value" 3.108942666230565 "source-unit" "angstrom" } "host-c" { "source-value" 5.159521982691511 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.3435863957955765 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.108942666230565 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.108942666230565 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.159521982691511 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } { "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" 0.9652255671491016 "source-unit" "eV" "source-std-uncert-value" 0.0002307944051915904 } "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" [ "hcp" ] } "host-a" { "source-value" 3.108942666230565 "source-unit" "angstrom" } "host-b" { "source-value" 3.108942666230565 "source-unit" "angstrom" } "host-c" { "source-value" 5.159521982691511 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.3435863957955765 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.108942666230565 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.108942666230565 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.159521982691511 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.001329999177533 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004635743779996605 } "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" [ "hcp" ] } "host-a" { "source-value" 3.108942666230565 "source-unit" "angstrom" } "host-b" { "source-value" 3.108942666230565 "source-unit" "angstrom" } "host-c" { "source-value" 5.159521982691511 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } } ]