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_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Mg__MO_894868634445_000 [3.1970705983942023, 5.2112387530133795] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.98535299 0. 0. ] [-7.9926765 13.84372178 0. ] [ 0. 0. 26.05619377]] Unrelaxed Cell Vector: [15.985352991971011, -7.9926764959855054, 13.843721779508478, 0.0, 0.0, 26.056193765066897] Unrelaxed Cell Energy: -387.50343684905675 Energy of Unrelaxed Cell With Vacancy: -387.50343684905675 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:37 -385.294147* 0.0605 FIRE: 1 13:31:37 -385.291324* 0.0589 FIRE: 2 13:31:37 -385.292312* 0.0557 FIRE: 3 13:31:37 -385.293567* 0.0510 FIRE: 4 13:31:37 -385.294919* 0.0449 FIRE: 5 13:31:37 -385.296506* 0.0378 FIRE: 6 13:31:37 -385.297694* 0.0297 FIRE: 7 13:31:37 -385.298826* 0.0211 FIRE: 8 13:31:37 -385.299855* 0.0129 FIRE: 9 13:31:37 -385.300563* 0.0096 FIRE: 10 13:31:37 -385.300757* 0.0099 FIRE: 11 13:31:37 -385.300773* 0.0097 FIRE: 12 13:31:37 -385.300806* 0.0093 FIRE: 13 13:31:37 -385.300806* 0.0090 FIRE: 14 13:31:37 -385.300863* 0.0085 FIRE: 15 13:31:37 -385.300790* 0.0080 FIRE: 16 13:31:37 -385.300812* 0.0074 FIRE: 17 13:31:37 -385.300925* 0.0067 FIRE: 18 13:31:37 -385.301039* 0.0058 FIRE: 19 13:31:37 -385.301104* 0.0048 FIRE: 20 13:31:37 -385.301204* 0.0035 FIRE: 21 13:31:37 -385.301196* 0.0023 FIRE: 22 13:31:37 -385.301259* 0.0038 FIRE: 23 13:31:37 -385.301308* 0.0050 FIRE: 24 13:31:37 -385.301355* 0.0050 FIRE: 25 13:31:37 -385.301358* 0.0048 FIRE: 26 13:31:37 -385.301363* 0.0047 FIRE: 27 13:31:37 -385.301370* 0.0044 FIRE: 28 13:31:37 -385.301332* 0.0042 FIRE: 29 13:31:37 -385.301294* 0.0039 FIRE: 30 13:31:37 -385.301303* 0.0035 FIRE: 31 13:31:37 -385.301312* 0.0031 FIRE: 32 13:31:37 -385.301412* 0.0025 FIRE: 33 13:31:37 -385.301421* 0.0019 FIRE: 34 13:31:37 -385.301338* 0.0012 FIRE: 35 13:31:37 -385.301299* 0.0012 FIRE: 36 13:31:37 -385.301303* 0.0014 FIRE: 37 13:31:37 -385.301261* 0.0015 FIRE: 38 13:31:37 -385.301311* 0.0019 FIRE: 39 13:31:37 -385.301363* 0.0020 FIRE: 40 13:31:37 -385.301371* 0.0018 FIRE: 41 13:31:37 -385.301335* 0.0014 FIRE: 42 13:31:37 -385.301340* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.650721 Iterations: 526 Function evaluations: 989 Current VFE: 0.6507209882231564 Energy of Supercell: -387.50343684905675 Unrelaxed Cell Volume: 5766.151762799953 Current Relaxed Cell Volume: 5762.564938788637 Current Relaxation Volume: 3.5868240113159118 Current Cell: [[ 1.59819151e+01 0.00000000e+00 0.00000000e+00] [-7.99139551e+00 1.38409601e+01 0.00000000e+00] [ 1.37661649e-04 -1.50478253e-05 2.60507839e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:43 -385.302702* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.650691 Iterations: 473 Function evaluations: 878 Current VFE: 0.6506913978424791 Energy of Supercell: -387.50343684905675 Unrelaxed Cell Volume: 5766.151762799953 Current Relaxed Cell Volume: 5762.371351929445 Current Relaxation Volume: 3.780410870507694 Current Cell: [[ 1.59818512e+01 0.00000000e+00 0.00000000e+00] [-7.99092121e+00 1.38407136e+01 0.00000000e+00] [ 1.39320493e-04 -1.51556420e-05 2.60504769e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:48 -385.302732* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.650691 Iterations: 305 Function evaluations: 589 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:51 -385.302732* 0.0005 FIRE: 1 13:31:51 -385.302732* 0.0005 FIRE: 2 13:31:51 -385.302732* 0.0005 FIRE: 3 13:31:51 -385.302732* 0.0004 FIRE: 4 13:31:51 -385.302733* 0.0004 FIRE: 5 13:31:51 -385.302733* 0.0003 FIRE: 6 13:31:51 -385.302711* 0.0003 FIRE: 7 13:31:51 -385.302704* 0.0002 FIRE: 8 13:31:51 -385.302700* 0.0002 FIRE: 9 13:31:51 -385.302696* 0.0002 FIRE: 10 13:31:51 -385.302693* 0.0002 FIRE: 11 13:31:51 -385.302693* 0.0002 FIRE: 12 13:31:51 -385.302693* 0.0002 FIRE: 13 13:31:51 -385.302701* 0.0002 FIRE: 14 13:31:51 -385.302705* 0.0002 FIRE: 15 13:31:51 -385.302705* 0.0001 FIRE: 16 13:31:51 -385.302705* 0.0001 FIRE: 17 13:31:51 -385.302705* 0.0001 FIRE: 18 13:31:51 -385.302705* 0.0001 FIRE: 19 13:31:51 -385.302705* 0.0001 FIRE: 20 13:31:51 -385.302705* 0.0001 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.6506219168671237 Vacancy Formation Energy (unrelaxed): 0.6592757859254448 Unrelaxed Cell Volume: 5766.151762799953 Relaxed Cell Volume: 5762.371351929445 Relaxation Volume: 3.780410870507694 Relaxed Cell Vector: [15.982515249781788, -7.990987571658985, 13.8414284854294, 0.00014334879289550014, -1.5396555227626895e-05, 26.050891319664075] Unrelaxed Cell Vector: [15.985352991971011, -7.9926764959855054, 13.843721779508478, 0.0, 0.0, 26.056193765066897] Relaxed Cell: [[ 1.59825152e+01 0.00000000e+00 0.00000000e+00] [-7.99098757e+00 1.38414285e+01 0.00000000e+00] [ 1.43348793e-04 -1.53965552e-05 2.60508913e+01]] Unrelaxed Cell: [[15.98535299 0. 0. ] [-7.9926765 13.84372178 0. ] [ 0. 0. 26.05619377]] Supercell Size: 6 Unrelaxed Cell: [[19.18242359 0. 0. ] [-9.5912118 16.61246614 0. ] [ 0. 0. 31.26743252]] Unrelaxed Cell Vector: [19.182423590365214, -9.591211795182607, 16.612466135410173, 0.0, 0.0, 31.267432518080277] Unrelaxed Cell Energy: -669.6059388750821 Energy of Unrelaxed Cell With Vacancy: -669.6059388750821 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:58 -667.396649* 0.0605 FIRE: 1 13:31:58 -667.392690* 0.0589 FIRE: 2 13:31:58 -667.392997* 0.0557 FIRE: 3 13:31:58 -667.394206* 0.0510 FIRE: 4 13:31:58 -667.395513* 0.0449 FIRE: 5 13:31:58 -667.397146* 0.0378 FIRE: 6 13:31:58 -667.398335* 0.0297 FIRE: 7 13:31:58 -667.399379* 0.0211 FIRE: 8 13:31:58 -667.400413* 0.0129 FIRE: 9 13:31:58 -667.401044* 0.0102 FIRE: 10 13:31:58 -667.401357* 0.0098 FIRE: 11 13:31:58 -667.401375* 0.0097 FIRE: 12 13:31:58 -667.401410* 0.0095 FIRE: 13 13:31:58 -667.401460* 0.0092 FIRE: 14 13:31:58 -667.401568* 0.0088 FIRE: 15 13:31:58 -667.401639* 0.0083 FIRE: 16 13:31:58 -667.401714* 0.0077 FIRE: 17 13:31:58 -667.401744* 0.0070 FIRE: 18 13:31:58 -667.401824* 0.0062 FIRE: 19 13:31:58 -667.401993* 0.0053 FIRE: 20 13:31:58 -667.401972* 0.0042 FIRE: 21 13:31:58 -667.402026* 0.0029 FIRE: 22 13:31:58 -667.402016* 0.0040 FIRE: 23 13:31:58 -667.401991* 0.0052 FIRE: 24 13:31:58 -667.402050* 0.0058 FIRE: 25 13:31:58 -667.402067* 0.0057 FIRE: 26 13:31:58 -667.401907* 0.0046 FIRE: 27 13:31:58 -667.401657* 0.0028 FIRE: 28 13:31:58 -667.401528* 0.0021 FIRE: 29 13:31:58 -667.401530* 0.0021 FIRE: 30 13:31:58 -667.401535* 0.0020 FIRE: 31 13:31:58 -667.401541* 0.0019 FIRE: 32 13:31:58 -667.401549* 0.0018 FIRE: 33 13:31:58 -667.401557* 0.0017 FIRE: 34 13:31:58 -667.401656* 0.0015 FIRE: 35 13:31:58 -667.401664* 0.0013 FIRE: 36 13:31:58 -667.401627* 0.0011 FIRE: 37 13:31:58 -667.401588* 0.0009 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651455 Iterations: 390 Function evaluations: 766 Current VFE: 0.6514553303210278 Energy of Supercell: -669.6059388750821 Unrelaxed Cell Volume: 9963.910246118327 Current Relaxed Cell Volume: 9960.44555833998 Current Relaxation Volume: 3.46468777834707 Current Cell: [[ 1.91801777e+01 0.00000000e+00 0.00000000e+00] [-9.58978236e+00 1.66105511e+01 0.00000000e+00] [ 5.02110607e-08 -1.34556623e-05 3.12638241e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:04 -667.404470* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651455 Iterations: 377 Function evaluations: 742 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:10 -667.404470* 0.0009 FIRE: 1 13:32:10 -667.404466* 0.0009 FIRE: 2 13:32:10 -667.404467* 0.0008 FIRE: 3 13:32:10 -667.404468* 0.0008 FIRE: 4 13:32:11 -667.404469* 0.0008 FIRE: 5 13:32:11 -667.404467* 0.0007 FIRE: 6 13:32:11 -667.404491* 0.0007 FIRE: 7 13:32:11 -667.404501* 0.0006 FIRE: 8 13:32:11 -667.404518* 0.0005 FIRE: 9 13:32:11 -667.404527* 0.0004 FIRE: 10 13:32:11 -667.404529* 0.0003 FIRE: 11 13:32:11 -667.404530* 0.0003 FIRE: 12 13:32:11 -667.404539* 0.0002 FIRE: 13 13:32:11 -667.404555* 0.0002 FIRE: 14 13:32:11 -667.404578* 0.0002 FIRE: 15 13:32:11 -667.404578* 0.0002 FIRE: 16 13:32:11 -667.404578* 0.0002 FIRE: 17 13:32:11 -667.404578* 0.0002 FIRE: 18 13:32:11 -667.404575* 0.0002 FIRE: 19 13:32:11 -667.404575* 0.0002 FIRE: 20 13:32:11 -667.404571* 0.0002 Optimization terminated successfully. Current function value: 0.651334 Iterations: 355 Function evaluations: 719 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.6513342253867904 Vacancy Formation Energy (unrelaxed): 0.6592757859255016 Unrelaxed Cell Volume: 9963.910246118327 Relaxed Cell Volume: 9960.44555833998 Relaxation Volume: 3.46468777834707 Relaxed Cell Vector: [19.18009772024081, -9.589835994384014, 16.61054482566713, 5.220875527101061e-08, -1.3671890233133082e-05, 31.264203115762733] Unrelaxed Cell Vector: [19.182423590365214, -9.591211795182607, 16.612466135410173, 0.0, 0.0, 31.267432518080277] Relaxed Cell: [[ 1.91800977e+01 0.00000000e+00 0.00000000e+00] [-9.58983599e+00 1.66105448e+01 0.00000000e+00] [ 5.22087553e-08 -1.36718902e-05 3.12642031e+01]] Unrelaxed Cell: [[19.18242359 0. 0. ] [-9.5912118 16.61246614 0. ] [ 0. 0. 31.26743252]] Supercell Size: 7 Unrelaxed Cell: [[ 22.37949419 0. 0. ] [-11.18974709 19.38121049 0. ] [ 0. 0. 36.47867127]] Unrelaxed Cell Vector: [22.379494188759416, -11.189747094379708, 19.38121049131187, 0.0, 0.0, 36.47867127109366] Unrelaxed Cell Energy: -1063.3094307135898 Energy of Unrelaxed Cell With Vacancy: -1063.3094307135898 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:16 -1061.100141* 0.0605 FIRE: 1 13:32:16 -1061.094682* 0.0589 FIRE: 2 13:32:16 -1061.091990* 0.0557 FIRE: 3 13:32:16 -1061.094199* 0.0510 FIRE: 4 13:32:16 -1061.095506* 0.0449 FIRE: 5 13:32:16 -1061.097139* 0.0378 FIRE: 6 13:32:16 -1061.098419* 0.0297 FIRE: 7 13:32:16 -1061.099599* 0.0211 FIRE: 8 13:32:16 -1061.100634* 0.0129 FIRE: 9 13:32:16 -1061.101357* 0.0103 FIRE: 10 13:32:16 -1061.101584* 0.0098 FIRE: 11 13:32:16 -1061.101779* 0.0159 FIRE: 12 13:32:16 -1061.101807* 0.0156 FIRE: 13 13:32:17 -1061.101863* 0.0150 FIRE: 14 13:32:17 -1061.101940* 0.0141 FIRE: 15 13:32:17 -1061.102080* 0.0129 FIRE: 16 13:32:17 -1061.102231* 0.0115 FIRE: 17 13:32:17 -1061.102294* 0.0099 FIRE: 18 13:32:17 -1061.102399* 0.0081 FIRE: 19 13:32:17 -1061.102457* 0.0059 FIRE: 20 13:32:17 -1061.102457* 0.0034 FIRE: 21 13:32:17 -1061.102613* 0.0027 FIRE: 22 13:32:17 -1061.102826* 0.0028 FIRE: 23 13:32:17 -1061.102779* 0.0051 FIRE: 24 13:32:17 -1061.102781* 0.0050 FIRE: 25 13:32:17 -1061.102785* 0.0049 FIRE: 26 13:32:17 -1061.102790* 0.0047 FIRE: 27 13:32:17 -1061.102751* 0.0045 FIRE: 28 13:32:17 -1061.102759* 0.0042 FIRE: 29 13:32:17 -1061.102722* 0.0039 FIRE: 30 13:32:17 -1061.102731* 0.0035 FIRE: 31 13:32:17 -1061.102741* 0.0031 FIRE: 32 13:32:17 -1061.102751* 0.0025 FIRE: 33 13:32:17 -1061.102761* 0.0019 FIRE: 34 13:32:17 -1061.102498* 0.0013 FIRE: 35 13:32:17 -1061.102369* 0.0012 FIRE: 36 13:32:17 -1061.102149* 0.0014 FIRE: 37 13:32:17 -1061.102063* 0.0015 FIRE: 38 13:32:17 -1061.102069* 0.0015 FIRE: 39 13:32:17 -1061.102031* 0.0017 FIRE: 40 13:32:17 -1061.101949* 0.0016 FIRE: 41 13:32:17 -1061.102004* 0.0012 FIRE: 42 13:32:17 -1061.101966* 0.0007 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.652441 Iterations: 472 Function evaluations: 894 Current VFE: 0.6524409804271727 Energy of Supercell: -1063.3094307135898 Unrelaxed Cell Volume: 15822.320437123057 Current Relaxed Cell Volume: 15817.775070174004 Current Relaxation Volume: 4.54536694905255 Current Cell: [[ 2.23768839e+01 0.00000000e+00 0.00000000e+00] [-1.11884042e+01 1.93789721e+01 0.00000000e+00] [-1.79163300e-05 1.57790789e-04 3.64766585e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:27 -1061.106976* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.652441 Iterations: 283 Function evaluations: 549 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:33 -1061.106976* 0.0005 FIRE: 1 13:32:33 -1061.106972* 0.0004 FIRE: 2 13:32:33 -1061.106973* 0.0004 FIRE: 3 13:32:33 -1061.106970* 0.0004 FIRE: 4 13:32:33 -1061.106978* 0.0003 FIRE: 5 13:32:33 -1061.106971* 0.0003 FIRE: 6 13:32:33 -1061.106961* 0.0003 FIRE: 7 13:32:33 -1061.106958* 0.0003 FIRE: 8 13:32:33 -1061.106951* 0.0002 FIRE: 9 13:32:33 -1061.106948* 0.0002 FIRE: 10 13:32:33 -1061.106949* 0.0002 FIRE: 11 13:32:33 -1061.106950* 0.0002 FIRE: 12 13:32:33 -1061.106951* 0.0002 FIRE: 13 13:32:33 -1061.106967* 0.0002 FIRE: 14 13:32:33 -1061.106994* 0.0002 FIRE: 15 13:32:33 -1061.107007* 0.0001 FIRE: 16 13:32:33 -1061.107087* 0.0001 FIRE: 17 13:32:33 -1061.107133* 0.0001 FIRE: 18 13:32:33 -1061.107137* 0.0002 FIRE: 19 13:32:33 -1061.107137* 0.0001 FIRE: 20 13:32:33 -1061.107137* 0.0001 Optimization terminated successfully. Current function value: 0.652229 Iterations: 293 Function evaluations: 610 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.6522293585298939 Vacancy Formation Energy (unrelaxed): 0.659275785922091 Unrelaxed Cell Volume: 15822.320437123057 Relaxed Cell Volume: 15817.775070174004 Relaxation Volume: 4.54536694905255 Relaxed Cell Vector: [22.377105569124417, -11.188442193940539, 19.379166075693444, -1.8097864639728443e-05, 0.00015860295800497, 36.47609963546675] Unrelaxed Cell Vector: [22.379494188759416, -11.189747094379708, 19.38121049131187, 0.0, 0.0, 36.47867127109366] Relaxed Cell: [[ 2.23771056e+01 0.00000000e+00 0.00000000e+00] [-1.11884422e+01 1.93791661e+01 0.00000000e+00] [-1.80978646e-05 1.58602958e-04 3.64760996e+01]] Unrelaxed Cell: [[ 22.37949419 0. 0. ] [-11.18974709 19.38121049 0. ] [ 0. 0. 36.47867127]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.6592757859254448, 0.6592757859255016, 0.659275785922091] Formation Energy By Size: [0.6506219168671237, 0.6513342253867904, 0.6522293585298939] Relaxation Volume By Size: [3.780410870507694, 3.46468777834707, 4.54536694905255] [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: [0.65927579 0.65927579] Fitting Results: (array([ 6.59275786e-01, -1.69104129e-11]), 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: [0.65062192 0.65133423] Fitting Results: (array([ 0.65231267, -0.21134429]), 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: [3.78041087 3.46468778] Fitting Results: (array([ 3.03100221, 93.67608229]), 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: [0.65927579 0.65927579] Fitting Results: (array([6.59275786e-01, 1.98961565e-09]), 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: [0.65133423 0.65222936] Fitting Results: (array([ 0.65375179, -0.52219389]), 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: [3.46468778 4.54536695] Fitting Results: (array([ 6.38337247, -630.43589291]), 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: [0.65927579 0.65927579 0.65927579] Fitting Results: (array([6.59275786e-01, 5.65572530e-10]), array([3.34693468e-24]), 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: [0.65062192 0.65133423 0.65222936] Fitting Results: (array([ 0.65295782, -0.30157273]), array([8.03299294e-08]), 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: [3.78041087 3.46468778 4.54536695] Fitting Results: (array([ 4.53386166, -116.50755075]), array([0.43590134]), 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: [0.65927579 0.65927579 0.65927579] Fitting Results: (array([ 6.59275786e-01, 1.27509624e-08, -5.19464860e-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: [0.65062192 0.65133423 0.65222936] Fitting Results: (array([ 0.65526054, -2.18936631, 8.04769018]), 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: [3.78041087 3.46468778 4.54536695] Fitting Results: (array([ 9.89795419e+00, -4.51404869e+03, 1.87467789e+04]), 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: [0.65927579 0.65927579 0.65927579] Fitting Results: (array([ 6.59275786e-01, 6.89866524e-09, -1.21775882e-07]), 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: [0.65062192 0.65133423 0.65222936] Fitting Results: (array([ 0.65484655, -1.28271259, 18.86584915]), 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: [3.78041087 3.46468778 4.54536695] Fitting Results: (array([ 8.93356410e+00, -2.40203440e+03, 4.39472562e+04]), 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: [0.65927579 0.65927579 0.65927579] Fitting Results: (array([ 6.59275786e-01, 4.96711107e-09, -3.94623448e-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: [0.65062192 0.65133423 0.65222936] Fitting Results: (array([ 0.65457697, -0.983471 , 61.1361324 ]), 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: [3.78041087 3.46468778 4.54536695] Fitting Results: (array([ 8.30560312e+00, -1.70496283e+03, 1.42414224e+05]), 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: [[0.65927578592558, 0.6592757859162904], [0.6592757859214154], [0.6592757859065514], [0.6592757859092238], [0.659275785910964]] Formation Energy Fits By Size: [[0.6523126711555635, 0.6537517897024163], [0.6529578245056396], [0.6552605430176651], [0.6548465458890302], [0.6545769723554287]] Relaxation Volume Fits By Size: [[3.0310022121923668, 6.383372467732736], [4.5338616575011175], [9.89795418725086], [8.933564100728423], [8.305603118845326]] [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" 0.6592757859162904 "source-unit" "eV" "source-std-uncert-value" 0.0002116218972787467 } "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" 3.1970705983942023 "source-unit" "angstrom" } "host-b" { "source-value" 3.197070598394202 "source-unit" "angstrom" } "host-c" { "source-value" 5.2112387530133795 "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" 1.550013747396151 "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" 3.1970705983942023 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.197070598394202 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.2112387530133795 "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" 0.6537517897024163 "source-unit" "eV" "source-std-uncert-value" 0.001523522364024271 } "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" 3.1970705983942023 "source-unit" "angstrom" } "host-b" { "source-value" 3.197070598394202 "source-unit" "angstrom" } "host-c" { "source-value" 5.2112387530133795 "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" 1.550013747396151 "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" 3.1970705983942023 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.197070598394202 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.2112387530133795 "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" 6.383372467732736 "source-unit" "angstrom^3" "source-std-uncert-value" 3.515331316314844 } "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" 3.1970705983942023 "source-unit" "angstrom" } "host-b" { "source-value" 3.197070598394202 "source-unit" "angstrom" } "host-c" { "source-value" 5.2112387530133795 "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" ] } } ]