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_SunMendelevBecker_2006_Mg__MO_848345414202_005 [3.184214037202523, 5.18442318913527] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.92107019 0. 0. ] [-7.96053509 13.78805124 0. ] [ 0. 0. 25.92211595]] Unrelaxed Cell Vector: [15.921070186012615, -7.960535093006308, 13.788051236521962, 0.0, 0.0, 25.92211594567635] Unrelaxed Cell Energy: -382.1715175118993 Energy of Unrelaxed Cell With Vacancy: -382.1715175118993 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:38 -379.743765* 0.1118 FIRE: 1 13:31:38 -379.745651* 0.1071 FIRE: 2 13:31:38 -379.749069* 0.0981 FIRE: 3 13:31:38 -379.753385* 0.0850 FIRE: 4 13:31:38 -379.757818* 0.0686 FIRE: 5 13:31:38 -379.761609* 0.0497 FIRE: 6 13:31:38 -379.764200* 0.0296 FIRE: 7 13:31:38 -379.765416* 0.0183 FIRE: 8 13:31:38 -379.765530* 0.0249 FIRE: 9 13:31:38 -379.765591* 0.0246 FIRE: 10 13:31:38 -379.765709* 0.0240 FIRE: 11 13:31:38 -379.765877* 0.0231 FIRE: 12 13:31:38 -379.766082* 0.0220 FIRE: 13 13:31:38 -379.766311* 0.0205 FIRE: 14 13:31:38 -379.766549* 0.0188 FIRE: 15 13:31:38 -379.766780* 0.0169 FIRE: 16 13:31:38 -379.767013* 0.0145 FIRE: 17 13:31:38 -379.767224* 0.0116 FIRE: 18 13:31:38 -379.767387* 0.0082 FIRE: 19 13:31:38 -379.767483* 0.0077 FIRE: 20 13:31:38 -379.767513* 0.0101 FIRE: 21 13:31:38 -379.767517* 0.0100 FIRE: 22 13:31:38 -379.767526* 0.0098 FIRE: 23 13:31:38 -379.767538* 0.0096 FIRE: 24 13:31:38 -379.767553* 0.0093 FIRE: 25 13:31:38 -379.767571* 0.0089 FIRE: 26 13:31:38 -379.767590* 0.0084 FIRE: 27 13:31:38 -379.767611* 0.0079 FIRE: 28 13:31:38 -379.767635* 0.0073 FIRE: 29 13:31:38 -379.767660* 0.0065 FIRE: 30 13:31:38 -379.767687* 0.0056 FIRE: 31 13:31:38 -379.767712* 0.0045 FIRE: 32 13:31:38 -379.767735* 0.0034 FIRE: 33 13:31:38 -379.767754* 0.0029 FIRE: 34 13:31:38 -379.767771* 0.0033 FIRE: 35 13:31:38 -379.767787* 0.0035 FIRE: 36 13:31:38 -379.767805* 0.0033 FIRE: 37 13:31:38 -379.767824* 0.0028 FIRE: 38 13:31:38 -379.767842* 0.0023 FIRE: 39 13:31:38 -379.767852* 0.0021 FIRE: 40 13:31:38 -379.767849* 0.0017 FIRE: 41 13:31:38 -379.767850* 0.0017 FIRE: 42 13:31:38 -379.767852* 0.0016 FIRE: 43 13:31:38 -379.767854* 0.0016 FIRE: 44 13:31:38 -379.767856* 0.0015 FIRE: 45 13:31:38 -379.767859* 0.0014 FIRE: 46 13:31:38 -379.767862* 0.0014 FIRE: 47 13:31:38 -379.767865* 0.0013 FIRE: 48 13:31:38 -379.767867* 0.0012 FIRE: 49 13:31:38 -379.767870* 0.0011 FIRE: 50 13:31:38 -379.767873* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.874935 Iterations: 275 Function evaluations: 530 Current VFE: 0.8749354663073632 Energy of Supercell: -382.1715175118993 Unrelaxed Cell Volume: 5690.436669092325 Current Relaxed Cell Volume: 5691.528134449877 Current Relaxation Volume: -1.0914653575518969 Current Cell: [[ 1.59220006e+01 0.00000000e+00 0.00000000e+00] [-7.96099913e+00 1.37888575e+01 0.00000000e+00] [-3.68690282e-06 4.43378476e-06 2.59240571e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:41 -379.767896* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.874935 Iterations: 155 Function evaluations: 344 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:43 -379.767896* 0.0008 FIRE: 1 13:31:43 -379.767896* 0.0008 FIRE: 2 13:31:43 -379.767897* 0.0007 FIRE: 3 13:31:43 -379.767897* 0.0006 FIRE: 4 13:31:43 -379.767898* 0.0005 FIRE: 5 13:31:43 -379.767899* 0.0005 FIRE: 6 13:31:43 -379.767900* 0.0004 FIRE: 7 13:31:43 -379.767901* 0.0004 FIRE: 8 13:31:43 -379.767901* 0.0004 FIRE: 9 13:31:43 -379.767902* 0.0004 FIRE: 10 13:31:43 -379.767903* 0.0004 FIRE: 11 13:31:43 -379.767904* 0.0003 FIRE: 12 13:31:43 -379.767905* 0.0003 FIRE: 13 13:31:43 -379.767906* 0.0003 FIRE: 14 13:31:43 -379.767906* 0.0002 FIRE: 15 13:31:43 -379.767906* 0.0003 FIRE: 16 13:31:43 -379.767906* 0.0003 FIRE: 17 13:31:43 -379.767906* 0.0003 FIRE: 18 13:31:43 -379.767907* 0.0003 FIRE: 19 13:31:43 -379.767907* 0.0003 FIRE: 20 13:31:43 -379.767907* 0.0002 Optimization terminated successfully. Current function value: 0.874925 Iterations: 199 Function evaluations: 468 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.8749247954476687 Vacancy Formation Energy (unrelaxed): 0.8990664453628483 Unrelaxed Cell Volume: 5690.436669092325 Relaxed Cell Volume: 5691.528134449877 Relaxation Volume: -1.0914653575518969 Relaxed Cell Vector: [15.92196969993549, -7.960984909550784, 13.788830771245635, -3.81197300085315e-06, 4.417254680328484e-06, 25.92413583342976] Unrelaxed Cell Vector: [15.921070186012615, -7.960535093006308, 13.788051236521962, 0.0, 0.0, 25.92211594567635] Relaxed Cell: [[ 1.59219697e+01 0.00000000e+00 0.00000000e+00] [-7.96098491e+00 1.37888308e+01 0.00000000e+00] [-3.81197300e-06 4.41725468e-06 2.59241358e+01]] Unrelaxed Cell: [[15.92107019 0. 0. ] [-7.96053509 13.78805124 0. ] [ 0. 0. 25.92211595]] Supercell Size: 6 Unrelaxed Cell: [[19.10528422 0. 0. ] [-9.55264211 16.54566148 0. ] [ 0. 0. 31.10653913]] Unrelaxed Cell Vector: [19.10528422321514, -9.55264211160757, 16.545661483826358, 0.0, 0.0, 31.10653913481162] Unrelaxed Cell Energy: -660.3923822603942 Energy of Unrelaxed Cell With Vacancy: -660.3923822603942 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:46 -657.964630* 0.1118 FIRE: 1 13:31:46 -657.966516* 0.1071 FIRE: 2 13:31:46 -657.969934* 0.0980 FIRE: 3 13:31:46 -657.974250* 0.0849 FIRE: 4 13:31:46 -657.978683* 0.0685 FIRE: 5 13:31:46 -657.982478* 0.0495 FIRE: 6 13:31:46 -657.985080* 0.0294 FIRE: 7 13:31:46 -657.986317* 0.0189 FIRE: 8 13:31:46 -657.986458* 0.0234 FIRE: 9 13:31:46 -657.986519* 0.0231 FIRE: 10 13:31:46 -657.986637* 0.0225 FIRE: 11 13:31:46 -657.986804* 0.0217 FIRE: 12 13:31:46 -657.987008* 0.0205 FIRE: 13 13:31:46 -657.987235* 0.0192 FIRE: 14 13:31:46 -657.987472* 0.0176 FIRE: 15 13:31:46 -657.987702* 0.0157 FIRE: 16 13:31:46 -657.987932* 0.0135 FIRE: 17 13:31:46 -657.988141* 0.0109 FIRE: 18 13:31:46 -657.988305* 0.0077 FIRE: 19 13:31:46 -657.988405* 0.0076 FIRE: 20 13:31:46 -657.988448* 0.0099 FIRE: 21 13:31:46 -657.988453* 0.0099 FIRE: 22 13:31:46 -657.988462* 0.0097 FIRE: 23 13:31:46 -657.988476* 0.0095 FIRE: 24 13:31:46 -657.988493* 0.0091 FIRE: 25 13:31:46 -657.988514* 0.0088 FIRE: 26 13:31:46 -657.988536* 0.0083 FIRE: 27 13:31:46 -657.988560* 0.0078 FIRE: 28 13:31:46 -657.988588* 0.0072 FIRE: 29 13:31:46 -657.988618* 0.0064 FIRE: 30 13:31:46 -657.988650* 0.0055 FIRE: 31 13:31:46 -657.988681* 0.0045 FIRE: 32 13:31:46 -657.988711* 0.0033 FIRE: 33 13:31:46 -657.988738* 0.0029 FIRE: 34 13:31:46 -657.988763* 0.0033 FIRE: 35 13:31:46 -657.988788* 0.0035 FIRE: 36 13:31:46 -657.988816* 0.0034 FIRE: 37 13:31:46 -657.988845* 0.0029 FIRE: 38 13:31:46 -657.988871* 0.0019 FIRE: 39 13:31:46 -657.988885* 0.0013 FIRE: 40 13:31:46 -657.988880* 0.0016 FIRE: 41 13:31:46 -657.988880* 0.0016 FIRE: 42 13:31:46 -657.988882* 0.0015 FIRE: 43 13:31:46 -657.988884* 0.0014 FIRE: 44 13:31:46 -657.988886* 0.0013 FIRE: 45 13:31:46 -657.988888* 0.0011 FIRE: 46 13:31:46 -657.988890* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.874792 Iterations: 258 Function evaluations: 510 Current VFE: 0.874791607003317 Energy of Supercell: -660.3923822603942 Unrelaxed Cell Volume: 9833.074564191546 Current Relaxed Cell Volume: 9834.202011835428 Current Relaxation Volume: -1.127447643882988 Current Cell: [[ 1.91059725e+01 0.00000000e+00 0.00000000e+00] [-9.55298553e+00 1.65462572e+01 0.00000000e+00] [ 4.23675750e-05 4.90018659e-05 3.11078651e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:50 -657.988905* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.874792 Iterations: 240 Function evaluations: 458 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:54 -657.988905* 0.0009 FIRE: 1 13:31:54 -657.988905* 0.0009 FIRE: 2 13:31:54 -657.988906* 0.0009 FIRE: 3 13:31:54 -657.988907* 0.0008 FIRE: 4 13:31:54 -657.988908* 0.0007 FIRE: 5 13:31:54 -657.988910* 0.0007 FIRE: 6 13:31:54 -657.988911* 0.0007 FIRE: 7 13:31:54 -657.988913* 0.0006 FIRE: 8 13:31:54 -657.988915* 0.0006 FIRE: 9 13:31:54 -657.988917* 0.0005 FIRE: 10 13:31:54 -657.988918* 0.0003 FIRE: 11 13:31:54 -657.988920* 0.0004 FIRE: 12 13:31:54 -657.988922* 0.0004 FIRE: 13 13:31:54 -657.988923* 0.0004 FIRE: 14 13:31:54 -657.988924* 0.0005 FIRE: 15 13:31:54 -657.988924* 0.0004 FIRE: 16 13:31:54 -657.988925* 0.0003 FIRE: 17 13:31:54 -657.988925* 0.0003 FIRE: 18 13:31:54 -657.988925* 0.0002 FIRE: 19 13:31:54 -657.988926* 0.0002 FIRE: 20 13:31:54 -657.988926* 0.0002 Optimization terminated successfully. Current function value: 0.874771 Iterations: 242 Function evaluations: 523 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.874770523559846 Vacancy Formation Energy (unrelaxed): 0.8990664453573345 Unrelaxed Cell Volume: 9833.074564191546 Relaxed Cell Volume: 9834.202011835428 Relaxation Volume: -1.127447643882988 Relaxed Cell Vector: [19.105943018592644, -9.552972061467003, 16.546232935898722, 4.3269047338859634e-05, 4.904618206048167e-05, 31.107901083589653] Unrelaxed Cell Vector: [19.10528422321514, -9.55264211160757, 16.545661483826358, 0.0, 0.0, 31.10653913481162] Relaxed Cell: [[ 1.91059430e+01 0.00000000e+00 0.00000000e+00] [-9.55297206e+00 1.65462329e+01 0.00000000e+00] [ 4.32690473e-05 4.90461821e-05 3.11079011e+01]] Unrelaxed Cell: [[19.10528422 0. 0. ] [-9.55264211 16.54566148 0. ] [ 0. 0. 31.10653913]] Supercell Size: 7 Unrelaxed Cell: [[ 22.28949826 0. 0. ] [-11.14474913 19.30327173 0. ] [ 0. 0. 36.29096232]] Unrelaxed Cell Vector: [22.289498260417663, -11.144749130208831, 19.30327173113075, 0.0, 0.0, 36.290962323946886] Unrelaxed Cell Energy: -1048.6786440521162 Energy of Unrelaxed Cell With Vacancy: -1048.6786440521162 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:59 -1046.250892* 0.1118 FIRE: 1 13:31:59 -1046.252777* 0.1071 FIRE: 2 13:31:59 -1046.256196* 0.0980 FIRE: 3 13:31:59 -1046.260512* 0.0849 FIRE: 4 13:31:59 -1046.264947* 0.0684 FIRE: 5 13:31:59 -1046.268743* 0.0495 FIRE: 6 13:31:59 -1046.271347* 0.0294 FIRE: 7 13:31:59 -1046.272588* 0.0188 FIRE: 8 13:31:59 -1046.272736* 0.0231 FIRE: 9 13:31:59 -1046.272798* 0.0229 FIRE: 10 13:31:59 -1046.272917* 0.0223 FIRE: 11 13:31:59 -1046.273084* 0.0214 FIRE: 12 13:31:59 -1046.273290* 0.0203 FIRE: 13 13:31:59 -1046.273519* 0.0189 FIRE: 14 13:31:59 -1046.273757* 0.0173 FIRE: 15 13:31:59 -1046.273989* 0.0154 FIRE: 16 13:31:59 -1046.274221* 0.0132 FIRE: 17 13:31:59 -1046.274432* 0.0105 FIRE: 18 13:31:59 -1046.274597* 0.0074 FIRE: 19 13:31:59 -1046.274699* 0.0077 FIRE: 20 13:31:59 -1046.274742* 0.0099 FIRE: 21 13:31:59 -1046.274747* 0.0098 FIRE: 22 13:31:59 -1046.274756* 0.0096 FIRE: 23 13:31:59 -1046.274770* 0.0094 FIRE: 24 13:31:59 -1046.274787* 0.0091 FIRE: 25 13:31:59 -1046.274808* 0.0087 FIRE: 26 13:31:59 -1046.274831* 0.0082 FIRE: 27 13:31:59 -1046.274856* 0.0077 FIRE: 28 13:31:59 -1046.274884* 0.0071 FIRE: 29 13:31:59 -1046.274915* 0.0063 FIRE: 30 13:31:59 -1046.274948* 0.0055 FIRE: 31 13:31:59 -1046.274981* 0.0044 FIRE: 32 13:31:59 -1046.275013* 0.0034 FIRE: 33 13:31:59 -1046.275043* 0.0033 FIRE: 34 13:31:59 -1046.275071* 0.0035 FIRE: 35 13:31:59 -1046.275101* 0.0035 FIRE: 36 13:31:59 -1046.275133* 0.0034 FIRE: 37 13:31:59 -1046.275168* 0.0029 FIRE: 38 13:31:59 -1046.275201* 0.0019 FIRE: 39 13:31:59 -1046.275222* 0.0011 FIRE: 40 13:31:59 -1046.275223* 0.0013 FIRE: 41 13:31:59 -1046.275224* 0.0013 FIRE: 42 13:31:59 -1046.275225* 0.0012 FIRE: 43 13:31:59 -1046.275226* 0.0011 FIRE: 44 13:31:59 -1046.275228* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.874721 Iterations: 256 Function evaluations: 513 Current VFE: 0.8747205580411901 Energy of Supercell: -1048.6786440521162 Unrelaxed Cell Volume: 15614.558219989354 Current Relaxed Cell Volume: 15615.69158899434 Current Relaxation Volume: -1.1333690049850702 Current Cell: [[ 2.22900100e+01 0.00000000e+00 0.00000000e+00] [-1.11450045e+01 1.93037139e+01 0.00000000e+00] [-2.47409012e-08 2.72417697e-05 3.62919320e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:05 -1046.275237* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.874721 Iterations: 180 Function evaluations: 377 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:10 -1046.275237* 0.0010 FIRE: 1 13:32:10 -1046.275238* 0.0009 FIRE: 2 13:32:10 -1046.275239* 0.0009 FIRE: 3 13:32:10 -1046.275241* 0.0008 FIRE: 4 13:32:10 -1046.275242* 0.0006 FIRE: 5 13:32:10 -1046.275244* 0.0006 FIRE: 6 13:32:10 -1046.275245* 0.0006 FIRE: 7 13:32:10 -1046.275247* 0.0006 FIRE: 8 13:32:10 -1046.275248* 0.0006 FIRE: 9 13:32:10 -1046.275250* 0.0005 FIRE: 10 13:32:10 -1046.275251* 0.0004 FIRE: 11 13:32:10 -1046.275253* 0.0003 FIRE: 12 13:32:10 -1046.275254* 0.0003 FIRE: 13 13:32:10 -1046.275255* 0.0005 FIRE: 14 13:32:10 -1046.275256* 0.0006 FIRE: 15 13:32:10 -1046.275257* 0.0005 FIRE: 16 13:32:10 -1046.275258* 0.0003 FIRE: 17 13:32:10 -1046.275259* 0.0003 FIRE: 18 13:32:10 -1046.275260* 0.0002 FIRE: 19 13:32:10 -1046.275260* 0.0002 FIRE: 20 13:32:10 -1046.275260* 0.0001 Optimization terminated successfully. Current function value: 0.874698 Iterations: 222 Function evaluations: 506 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.8746981640458671 Vacancy Formation Energy (unrelaxed): 0.8990664453672252 Unrelaxed Cell Volume: 15614.558219989354 Relaxed Cell Volume: 15615.69158899434 Relaxation Volume: -1.1333690049850702 Relaxed Cell Vector: [22.289997486908423, -11.144999184852317, 19.303704809872297, -2.5453683955960487e-08, 2.66126670906912e-05, 36.29196073359933] Unrelaxed Cell Vector: [22.289498260417663, -11.144749130208831, 19.30327173113075, 0.0, 0.0, 36.290962323946886] Relaxed Cell: [[ 2.22899975e+01 0.00000000e+00 0.00000000e+00] [-1.11449992e+01 1.93037048e+01 0.00000000e+00] [-2.54536840e-08 2.66126671e-05 3.62919607e+01]] Unrelaxed Cell: [[ 22.28949826 0. 0. ] [-11.14474913 19.30327173 0. ] [ 0. 0. 36.29096232]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.8990664453628483, 0.8990664453573345, 0.8990664453672252] Formation Energy By Size: [0.8749247954476687, 0.874770523559846, 0.8746981640458671] Relaxation Volume By Size: [-1.0914653575518969, -1.127447643882988, -1.1333690049850702] [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: [0.89906645 0.89906645] Fitting Results: (array([8.99066445e-01, 1.63597768e-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: [0.8749248 0.87477052] Fitting Results: (array([0.87455861, 0.04577298]), 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: [-1.09146536 -1.12744764] Fitting Results: (array([-1.17687386, 10.67606298]), 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: [0.89906645 0.89906645] Fitting Results: (array([ 8.99066445e-01, -5.76999528e-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: [0.87477052 0.87469816] Fitting Results: (array([0.8745751 , 0.04221238]), 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: [-1.12744764 -1.133369 ] Fitting Results: (array([-1.14343998, 3.45434489]), 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: [0.89906645 0.89906645 0.89906645] Fitting Results: (array([ 8.99066445e-01, -5.13711973e-10]), array([4.55970233e-23]), 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: [0.8749248 0.87477052 0.87469816] Fitting Results: (array([0.874566 , 0.04473946]), array([1.05395893e-11]), 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: [-1.09146536 -1.12744764 -1.133369 ] Fitting Results: (array([-1.16188553, 8.57985825]), array([4.33568582e-05]), 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: [0.89906645 0.89906645 0.89906645] Fitting Results: (array([ 8.99066445e-01, -4.54900463e-08, 1.91734737e-07]), 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: [0.8749248 0.87477052 0.87469816] Fitting Results: (array([0.87459238, 0.02311588, 0.09218163]), 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: [-1.09146536 -1.12744764 -1.133369 ] Fitting Results: (array([ -1.10838833, -35.2777266 , 186.96549263]), 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: [0.89906645 0.89906645 0.89906645] Fitting Results: (array([ 8.99066445e-01, -2.38891885e-08, 4.49475383e-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: [0.8749248 0.87477052 0.87469816] Fitting Results: (array([0.87458764, 0.03350107, 0.21609738]), 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: [-1.09146536 -1.12744764 -1.133369 ] Fitting Results: (array([ -1.11800639, -14.21417247, 438.29505113]), 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: [0.89906645 0.89906645 0.89906645] Fitting Results: (array([ 8.99066445e-01, -1.67598125e-08, 1.45655710e-06]), 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: [0.8749248 0.87477052 0.87469816] Fitting Results: (array([0.87458455, 0.03692871, 0.70027901]), 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: [-1.09146536 -1.12744764 -1.133369 ] Fitting Results: (array([-1.12426918e+00, -7.26213385e+00, 1.42032644e+03]), 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: [[0.8990664453497605, 0.8990664453840475], [0.8990664453651315], [0.8990664454199929], [0.8990664454101296], [0.8990664454037075]] Formation Energy Fits By Size: [[0.8745586116260237, 0.8745750958961078], [0.8745660014842753], [0.8745923777921637], [0.8745876356946503], [0.8745845478858352]] Relaxation Volume Fits By Size: [[-1.1768738613707503, -1.143439981347667], [-1.1618855341407943], [-1.1083883329363697], [-1.1180063941857068], [-1.1242691785821382]] [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" 0.8990664453840475 "source-unit" "eV" "source-std-uncert-value" 2.2393995323028973e-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" 3.184214037202523 "source-unit" "angstrom" } "host-b" { "source-value" 3.184214037202523 "source-unit" "angstrom" } "host-c" { "source-value" 5.18442318913527 "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" 1.528686070047476 "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" 3.184214037202523 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.184214037202523 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.18442318913527 "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" 0.8745750958961078 "source-unit" "eV" "source-std-uncert-value" 2.8287010407829653e-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" 3.184214037202523 "source-unit" "angstrom" } "host-b" { "source-value" 3.184214037202523 "source-unit" "angstrom" } "host-c" { "source-value" 5.18442318913527 "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" 1.528686070047476 "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" 3.184214037202523 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.184214037202523 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.18442318913527 "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" -1.143439981347667 "source-unit" "angstrom^3" "source-std-uncert-value" 0.03524850252247295 } "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" 3.184214037202523 "source-unit" "angstrom" } "host-b" { "source-value" 3.184214037202523 "source-unit" "angstrom" } "host-c" { "source-value" 5.18442318913527 "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" ] } } ]