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_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 [3.184214680885368, 5.184423490756622] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.9210734 0. 0. ] [-7.9605367 13.78805402 0. ] [ 0. 0. 25.92211745]] Unrelaxed Cell Vector: [15.92107340442684, -7.96053670221342, 13.78805402375044, 0.0, 0.0, 25.92211745378311] Unrelaxed Cell Energy: -382.1715177461598 Energy of Unrelaxed Cell With Vacancy: -382.1715177461598 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:39 -379.743765* 0.1118 FIRE: 1 13:31:39 -379.745651* 0.1071 FIRE: 2 13:31:39 -379.749069* 0.0981 FIRE: 3 13:31:39 -379.753385* 0.0850 FIRE: 4 13:31:39 -379.757818* 0.0686 FIRE: 5 13:31:39 -379.761609* 0.0497 FIRE: 6 13:31:39 -379.764200* 0.0296 FIRE: 7 13:31:39 -379.765417* 0.0183 FIRE: 8 13:31:39 -379.765530* 0.0249 FIRE: 9 13:31:39 -379.765591* 0.0246 FIRE: 10 13:31:39 -379.765710* 0.0240 FIRE: 11 13:31:39 -379.765877* 0.0231 FIRE: 12 13:31:39 -379.766082* 0.0220 FIRE: 13 13:31:39 -379.766311* 0.0205 FIRE: 14 13:31:39 -379.766549* 0.0188 FIRE: 15 13:31:39 -379.766781* 0.0169 FIRE: 16 13:31:39 -379.767013* 0.0145 FIRE: 17 13:31:39 -379.767224* 0.0116 FIRE: 18 13:31:39 -379.767387* 0.0082 FIRE: 19 13:31:39 -379.767483* 0.0077 FIRE: 20 13:31:39 -379.767513* 0.0101 FIRE: 21 13:31:39 -379.767518* 0.0100 FIRE: 22 13:31:39 -379.767526* 0.0098 FIRE: 23 13:31:39 -379.767538* 0.0096 FIRE: 24 13:31:39 -379.767553* 0.0093 FIRE: 25 13:31:39 -379.767571* 0.0089 FIRE: 26 13:31:39 -379.767591* 0.0084 FIRE: 27 13:31:39 -379.767612* 0.0079 FIRE: 28 13:31:39 -379.767635* 0.0073 FIRE: 29 13:31:39 -379.767661* 0.0065 FIRE: 30 13:31:39 -379.767687* 0.0056 FIRE: 31 13:31:39 -379.767712* 0.0045 FIRE: 32 13:31:39 -379.767735* 0.0034 FIRE: 33 13:31:39 -379.767754* 0.0029 FIRE: 34 13:31:39 -379.767771* 0.0033 FIRE: 35 13:31:39 -379.767787* 0.0035 FIRE: 36 13:31:39 -379.767805* 0.0033 FIRE: 37 13:31:39 -379.767824* 0.0028 FIRE: 38 13:31:39 -379.767842* 0.0023 FIRE: 39 13:31:39 -379.767852* 0.0021 FIRE: 40 13:31:39 -379.767850* 0.0017 FIRE: 41 13:31:39 -379.767851* 0.0017 FIRE: 42 13:31:39 -379.767852* 0.0016 FIRE: 43 13:31:39 -379.767854* 0.0016 FIRE: 44 13:31:39 -379.767857* 0.0015 FIRE: 45 13:31:39 -379.767859* 0.0014 FIRE: 46 13:31:39 -379.767862* 0.0014 FIRE: 47 13:31:39 -379.767865* 0.0013 FIRE: 48 13:31:39 -379.767868* 0.0012 FIRE: 49 13:31:39 -379.767870* 0.0011 FIRE: 50 13:31:39 -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: 0.874936 Iterations: 190 Function evaluations: 402 Current VFE: 0.8749355873382569 Energy of Supercell: -382.1715177461598 Unrelaxed Cell Volume: 5690.439300775118 Current Relaxed Cell Volume: 5691.527178112278 Current Relaxation Volume: -1.0878773371605348 Current Cell: [[ 1.59219996e+01 0.00000000e+00 0.00000000e+00] [-7.96099914e+00 1.37888561e+01 0.00000000e+00] [ 1.03752462e-04 5.03121569e-05 2.59240570e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:42 -379.767896* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.874936 Iterations: 269 Function evaluations: 530 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:45 -379.767896* 0.0008 FIRE: 1 13:31:45 -379.767896* 0.0008 FIRE: 2 13:31:45 -379.767897* 0.0007 FIRE: 3 13:31:45 -379.767898* 0.0006 FIRE: 4 13:31:45 -379.767898* 0.0005 FIRE: 5 13:31:45 -379.767899* 0.0005 FIRE: 6 13:31:45 -379.767900* 0.0004 FIRE: 7 13:31:45 -379.767901* 0.0004 FIRE: 8 13:31:45 -379.767902* 0.0004 FIRE: 9 13:31:45 -379.767902* 0.0004 FIRE: 10 13:31:45 -379.767903* 0.0004 FIRE: 11 13:31:45 -379.767904* 0.0003 FIRE: 12 13:31:45 -379.767905* 0.0003 FIRE: 13 13:31:45 -379.767906* 0.0003 FIRE: 14 13:31:45 -379.767906* 0.0002 FIRE: 15 13:31:45 -379.767907* 0.0003 FIRE: 16 13:31:45 -379.767907* 0.0003 FIRE: 17 13:31:45 -379.767907* 0.0003 FIRE: 18 13:31:45 -379.767907* 0.0003 FIRE: 19 13:31:45 -379.767907* 0.0003 FIRE: 20 13:31:45 -379.767907* 0.0002 Optimization terminated successfully. Current function value: 0.874925 Iterations: 257 Function evaluations: 545 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.8749248950638844 Vacancy Formation Energy (unrelaxed): 0.8990665858528359 Unrelaxed Cell Volume: 5690.439300775118 Relaxed Cell Volume: 5691.527178112278 Relaxation Volume: -1.0878773371605348 Relaxed Cell Vector: [15.921968221173728, -7.960982391907292, 13.788829940572501, 0.00010230519179090194, 5.1412781443578345e-05, 25.924132659199685] Unrelaxed Cell Vector: [15.92107340442684, -7.96053670221342, 13.78805402375044, 0.0, 0.0, 25.92211745378311] Relaxed Cell: [[ 1.59219682e+01 0.00000000e+00 0.00000000e+00] [-7.96098239e+00 1.37888299e+01 0.00000000e+00] [ 1.02305192e-04 5.14127814e-05 2.59241327e+01]] Unrelaxed Cell: [[15.9210734 0. 0. ] [-7.9605367 13.78805402 0. ] [ 0. 0. 25.92211745]] Supercell Size: 6 Unrelaxed Cell: [[19.10528809 0. 0. ] [-9.55264404 16.54566483 0. ] [ 0. 0. 31.10654094]] Unrelaxed Cell Vector: [19.105288085312207, -9.552644042656103, 16.545664828500527, 0.0, 0.0, 31.10654094453973] Unrelaxed Cell Energy: -660.3923826653822 Energy of Unrelaxed Cell With Vacancy: -660.3923826653822 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:48 -657.964630* 0.1118 FIRE: 1 13:31:48 -657.966516* 0.1071 FIRE: 2 13:31:48 -657.969934* 0.0980 FIRE: 3 13:31:48 -657.974250* 0.0849 FIRE: 4 13:31:48 -657.978684* 0.0685 FIRE: 5 13:31:48 -657.982479* 0.0495 FIRE: 6 13:31:48 -657.985081* 0.0294 FIRE: 7 13:31:48 -657.986318* 0.0189 FIRE: 8 13:31:48 -657.986459* 0.0234 FIRE: 9 13:31:48 -657.986520* 0.0231 FIRE: 10 13:31:48 -657.986638* 0.0225 FIRE: 11 13:31:48 -657.986804* 0.0217 FIRE: 12 13:31:48 -657.987008* 0.0205 FIRE: 13 13:31:48 -657.987236* 0.0192 FIRE: 14 13:31:48 -657.987472* 0.0176 FIRE: 15 13:31:48 -657.987702* 0.0157 FIRE: 16 13:31:48 -657.987933* 0.0135 FIRE: 17 13:31:48 -657.988142* 0.0109 FIRE: 18 13:31:48 -657.988305* 0.0078 FIRE: 19 13:31:48 -657.988406* 0.0076 FIRE: 20 13:31:48 -657.988448* 0.0099 FIRE: 21 13:31:48 -657.988453* 0.0099 FIRE: 22 13:31:48 -657.988463* 0.0097 FIRE: 23 13:31:48 -657.988476* 0.0095 FIRE: 24 13:31:48 -657.988494* 0.0091 FIRE: 25 13:31:48 -657.988514* 0.0088 FIRE: 26 13:31:48 -657.988537* 0.0083 FIRE: 27 13:31:48 -657.988561* 0.0078 FIRE: 28 13:31:48 -657.988588* 0.0072 FIRE: 29 13:31:48 -657.988619* 0.0064 FIRE: 30 13:31:48 -657.988650* 0.0055 FIRE: 31 13:31:48 -657.988682* 0.0045 FIRE: 32 13:31:49 -657.988711* 0.0033 FIRE: 33 13:31:49 -657.988738* 0.0029 FIRE: 34 13:31:49 -657.988764* 0.0033 FIRE: 35 13:31:49 -657.988789* 0.0035 FIRE: 36 13:31:49 -657.988816* 0.0034 FIRE: 37 13:31:49 -657.988845* 0.0029 FIRE: 38 13:31:49 -657.988871* 0.0019 FIRE: 39 13:31:49 -657.988885* 0.0013 FIRE: 40 13:31:49 -657.988880* 0.0016 FIRE: 41 13:31:49 -657.988881* 0.0016 FIRE: 42 13:31:49 -657.988882* 0.0015 FIRE: 43 13:31:49 -657.988884* 0.0014 FIRE: 44 13:31:49 -657.988886* 0.0013 FIRE: 45 13:31:49 -657.988888* 0.0011 FIRE: 46 13:31:49 -657.988891* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.874792 Iterations: 261 Function evaluations: 508 Current VFE: 0.874791693553675 Energy of Supercell: -660.3923826653822 Unrelaxed Cell Volume: 9833.079111739395 Current Relaxed Cell Volume: 9834.200483080636 Current Relaxation Volume: -1.1213713412416837 Current Cell: [[ 1.91059722e+01 0.00000000e+00 0.00000000e+00] [-9.55298809e+00 1.65462558e+01 0.00000000e+00] [ 5.45719805e-05 8.12249626e-05 3.11078633e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:53 -657.988905* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.874792 Iterations: 241 Function evaluations: 477 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:57 -657.988905* 0.0009 FIRE: 1 13:31:57 -657.988905* 0.0009 FIRE: 2 13:31:57 -657.988906* 0.0009 FIRE: 3 13:31:57 -657.988907* 0.0008 FIRE: 4 13:31:57 -657.988909* 0.0007 FIRE: 5 13:31:57 -657.988910* 0.0007 FIRE: 6 13:31:57 -657.988912* 0.0007 FIRE: 7 13:31:57 -657.988913* 0.0006 FIRE: 8 13:31:57 -657.988915* 0.0006 FIRE: 9 13:31:57 -657.988917* 0.0005 FIRE: 10 13:31:57 -657.988919* 0.0003 FIRE: 11 13:31:57 -657.988920* 0.0004 FIRE: 12 13:31:57 -657.988922* 0.0004 FIRE: 13 13:31:57 -657.988923* 0.0004 FIRE: 14 13:31:57 -657.988924* 0.0005 FIRE: 15 13:31:57 -657.988925* 0.0004 FIRE: 16 13:31:57 -657.988925* 0.0003 FIRE: 17 13:31:57 -657.988926* 0.0003 FIRE: 18 13:31:57 -657.988926* 0.0002 FIRE: 19 13:31:57 -657.988926* 0.0002 FIRE: 20 13:31:57 -657.988926* 0.0002 Optimization terminated successfully. Current function value: 0.874771 Iterations: 233 Function evaluations: 502 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.8747705933171801 Vacancy Formation Energy (unrelaxed): 0.8990665858594866 Unrelaxed Cell Volume: 9833.079111739395 Relaxed Cell Volume: 9834.200483080636 Relaxation Volume: -1.1213713412416837 Relaxed Cell Vector: [19.105943536204514, -9.55297191620931, 16.546232542323793, 5.592455367322265e-05, 8.102478230917484e-05, 31.107897795648345] Unrelaxed Cell Vector: [19.105288085312207, -9.552644042656103, 16.545664828500527, 0.0, 0.0, 31.10654094453973] Relaxed Cell: [[ 1.91059435e+01 0.00000000e+00 0.00000000e+00] [-9.55297192e+00 1.65462325e+01 0.00000000e+00] [ 5.59245537e-05 8.10247823e-05 3.11078978e+01]] Unrelaxed Cell: [[19.10528809 0. 0. ] [-9.55264404 16.54566483 0. ] [ 0. 0. 31.10654094]] Supercell Size: 7 Unrelaxed Cell: [[ 22.28950277 0. 0. ] [-11.14475138 19.30327563 0. ] [ 0. 0. 36.29096444]] Unrelaxed Cell Vector: [22.289502766197575, -11.144751383098788, 19.303275633250617, 0.0, 0.0, 36.29096443529635] Unrelaxed Cell Energy: -1048.678644695775 Energy of Unrelaxed Cell With Vacancy: -1048.678644695775 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:01 -1046.250892* 0.1118 FIRE: 1 13:32:01 -1046.252778* 0.1071 FIRE: 2 13:32:01 -1046.256196* 0.0980 FIRE: 3 13:32:01 -1046.260513* 0.0849 FIRE: 4 13:32:01 -1046.264947* 0.0685 FIRE: 5 13:32:01 -1046.268743* 0.0495 FIRE: 6 13:32:01 -1046.271348* 0.0294 FIRE: 7 13:32:01 -1046.272588* 0.0188 FIRE: 8 13:32:01 -1046.272737* 0.0231 FIRE: 9 13:32:01 -1046.272799* 0.0229 FIRE: 10 13:32:01 -1046.272917* 0.0223 FIRE: 11 13:32:01 -1046.273085* 0.0214 FIRE: 12 13:32:01 -1046.273290* 0.0203 FIRE: 13 13:32:01 -1046.273520* 0.0189 FIRE: 14 13:32:01 -1046.273758* 0.0173 FIRE: 15 13:32:01 -1046.273989* 0.0154 FIRE: 16 13:32:01 -1046.274222* 0.0132 FIRE: 17 13:32:01 -1046.274433* 0.0105 FIRE: 18 13:32:01 -1046.274598* 0.0074 FIRE: 19 13:32:01 -1046.274699* 0.0077 FIRE: 20 13:32:01 -1046.274742* 0.0099 FIRE: 21 13:32:01 -1046.274747* 0.0098 FIRE: 22 13:32:01 -1046.274757* 0.0096 FIRE: 23 13:32:01 -1046.274771* 0.0094 FIRE: 24 13:32:01 -1046.274788* 0.0091 FIRE: 25 13:32:01 -1046.274809* 0.0087 FIRE: 26 13:32:01 -1046.274832* 0.0082 FIRE: 27 13:32:01 -1046.274856* 0.0077 FIRE: 28 13:32:01 -1046.274885* 0.0071 FIRE: 29 13:32:01 -1046.274916* 0.0063 FIRE: 30 13:32:01 -1046.274948* 0.0055 FIRE: 31 13:32:01 -1046.274981* 0.0044 FIRE: 32 13:32:01 -1046.275013* 0.0034 FIRE: 33 13:32:01 -1046.275043* 0.0033 FIRE: 34 13:32:01 -1046.275072* 0.0035 FIRE: 35 13:32:01 -1046.275102* 0.0035 FIRE: 36 13:32:01 -1046.275134* 0.0034 FIRE: 37 13:32:01 -1046.275169* 0.0029 FIRE: 38 13:32:01 -1046.275202* 0.0019 FIRE: 39 13:32:01 -1046.275223* 0.0011 FIRE: 40 13:32:01 -1046.275224* 0.0013 FIRE: 41 13:32:01 -1046.275224* 0.0013 FIRE: 42 13:32:01 -1046.275225* 0.0012 FIRE: 43 13:32:01 -1046.275227* 0.0011 FIRE: 44 13:32:01 -1046.275229* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.874721 Iterations: 226 Function evaluations: 463 Current VFE: 0.8747206199600441 Energy of Supercell: -1048.678644695775 Unrelaxed Cell Volume: 15614.565441326911 Current Relaxed Cell Volume: 15615.691310313461 Current Relaxation Volume: -1.1258689865499036 Current Cell: [[ 2.22900094e+01 0.00000000e+00 0.00000000e+00] [-1.11450056e+01 1.93037155e+01 0.00000000e+00] [ 2.38533774e-05 4.46305160e-06 3.62919291e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:07 -1046.275238* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.874721 Iterations: 146 Function evaluations: 337 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:11 -1046.275238* 0.0010 FIRE: 1 13:32:11 -1046.275239* 0.0009 FIRE: 2 13:32:11 -1046.275240* 0.0009 FIRE: 3 13:32:11 -1046.275241* 0.0008 FIRE: 4 13:32:11 -1046.275243* 0.0006 FIRE: 5 13:32:11 -1046.275244* 0.0006 FIRE: 6 13:32:11 -1046.275246* 0.0006 FIRE: 7 13:32:11 -1046.275247* 0.0006 FIRE: 8 13:32:11 -1046.275249* 0.0006 FIRE: 9 13:32:11 -1046.275250* 0.0005 FIRE: 10 13:32:11 -1046.275252* 0.0004 FIRE: 11 13:32:11 -1046.275253* 0.0003 FIRE: 12 13:32:11 -1046.275254* 0.0003 FIRE: 13 13:32:11 -1046.275255* 0.0005 FIRE: 14 13:32:11 -1046.275256* 0.0006 FIRE: 15 13:32:11 -1046.275257* 0.0005 FIRE: 16 13:32:11 -1046.275259* 0.0003 FIRE: 17 13:32:11 -1046.275260* 0.0003 FIRE: 18 13:32:11 -1046.275261* 0.0002 FIRE: 19 13:32:11 -1046.275260* 0.0002 FIRE: 20 13:32:11 -1046.275260* 0.0001 Optimization terminated successfully. Current function value: 0.874698 Iterations: 213 Function evaluations: 478 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.8746982126126568 Vacancy Formation Energy (unrelaxed): 0.899066585852097 Unrelaxed Cell Volume: 15614.565441326911 Relaxed Cell Volume: 15615.691310313461 Relaxation Volume: -1.1258689865499036 Relaxed Cell Vector: [22.289998152285182, -11.144998746904413, 19.303704312350476, 2.3475580721653194e-05, 4.624182608544337e-06, 36.2919612013865] Unrelaxed Cell Vector: [22.289502766197575, -11.144751383098788, 19.303275633250617, 0.0, 0.0, 36.29096443529635] Relaxed Cell: [[ 2.22899982e+01 0.00000000e+00 0.00000000e+00] [-1.11449987e+01 1.93037043e+01 0.00000000e+00] [ 2.34755807e-05 4.62418261e-06 3.62919612e+01]] Unrelaxed Cell: [[ 22.28950277 0. 0. ] [-11.14475138 19.30327563 0. ] [ 0. 0. 36.29096444]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.8990665858528359, 0.8990665858594866, 0.899066585852097] Formation Energy By Size: [0.8749248950638844, 0.8747705933171801, 0.8746982126126568] Relaxation Volume By Size: [-1.0878773371605348, -1.1213713412416837, -1.1258689865499036] [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: [0.89906659 0.89906659] Fitting Results: (array([ 8.99066586e-01, -1.97325424e-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: [0.8749249 0.87477059] Fitting Results: (array([0.87455864, 0.04578184]), 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: [-1.08787734 -1.12137134] Fitting Results: (array([-1.16737959, 9.93778143]), 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: [0.89906659 0.89906659] Fitting Results: (array([8.99066586e-01, 4.31071177e-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: [0.87477059 0.87469821] Fitting Results: (array([0.87457511, 0.04222474]), 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: [-1.12137134 -1.12586899] Fitting Results: (array([-1.13351853, 2.6237917 ]), 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: [0.89906659 0.89906659 0.89906659] Fitting Results: (array([ 8.99066586e-01, -1.49274484e-10]), array([3.28311631e-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: [0.8749249 0.87477059 0.87469821] Fitting Results: (array([0.87456602, 0.04474934]), array([1.05188631e-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: [-1.08787734 -1.12137134 -1.12586899] Fitting Results: (array([-1.15219976, 7.81479357]), array([4.44718745e-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: [0.89906659 0.89906659 0.89906659] Fitting Results: (array([ 8.99066586e-01, 3.80151699e-08, -1.62695556e-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: [0.8749249 0.87477059 0.87469821] Fitting Results: (array([0.87459237, 0.02314703, 0.09209095]), 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: [-1.08787734 -1.12137134 -1.12586899] Fitting Results: (array([ -1.09801902, -36.60315817, 189.35434441]), 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: [0.89906659 0.89906659 0.89906659] Fitting Results: (array([ 8.99066586e-01, 1.96858697e-08, -3.81400097e-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: [0.8749249 0.87477059 0.87469821] Fitting Results: (array([0.87458764, 0.03352201, 0.2158848 ]), 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: [-1.08787734 -1.12137134 -1.12586899] Fitting Results: (array([ -1.10775997, -15.27047571, 443.8951322 ]), 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: [0.89906659 0.89906659 0.89906659] Fitting Results: (array([ 8.99066586e-01, 1.36362732e-08, -1.23595427e-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: [0.8749249 0.87477059 0.87469821] Fitting Results: (array([0.87458455, 0.03694627, 0.69959012]), 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: [-1.08787734 -1.12137134 -1.12586899] Fitting Results: (array([-1.11410278e+00, -8.22961114e+00, 1.43847390e+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: [[0.8990665858686222, 0.8990665858395291], [0.8990665858555801], [0.8990665858090268], [0.8990665858173965], [0.8990665858228466]] Formation Energy Fits By Size: [[0.874558640368411, 0.8745751084222865], [0.8745660229569755], [0.874592373317479], [0.8745876358849488], [0.8745845511137295]] Relaxation Volume Fits By Size: [[-1.1673795886058993, -1.1335185250268767], [-1.1521997560251058], [-1.0980190228875775], [-1.10775997378068], [-1.1141027775618406]] [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" 0.8990665858395291 "source-unit" "eV" "source-std-uncert-value" 2.240734738736394e-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" 3.184214680885368 "source-unit" "angstrom" } "host-b" { "source-value" 3.184214680885368 "source-unit" "angstrom" } "host-c" { "source-value" 5.184423490756622 "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" 1.5286860709848606 "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" 3.184214680885368 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.184214680885368 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.184423490756622 "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" 0.8745751084222865 "source-unit" "eV" "source-std-uncert-value" 2.828720245879445e-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" 3.184214680885368 "source-unit" "angstrom" } "host-b" { "source-value" 3.184214680885368 "source-unit" "angstrom" } "host-c" { "source-value" 5.184423490756622 "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" 1.5286860709848606 "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" 3.184214680885368 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.184214680885368 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.184423490756622 "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" -1.1335185250268767 "source-unit" "angstrom^3" "source-std-uncert-value" 0.03564132939295932 } "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" 3.184214680885368 "source-unit" "angstrom" } "host-b" { "source-value" 3.184214680885368 "source-unit" "angstrom" } "host-c" { "source-value" 5.184423490756622 "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" ] } } ]