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: Zr hcp EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 [3.220298504046588, 5.215207005293954] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.10149252 0. 0. ] [-8.05074626 13.94430156 0. ] [ 0. 0. 26.07603503]] Unrelaxed Cell Vector: [16.10149252023294, -8.05074626011647, 13.94430156136685, 0.0, 0.0, 26.07603502646977] Unrelaxed Cell Energy: -1617.3164736827518 Energy of Unrelaxed Cell With Vacancy: -1617.3164736827518 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:06 -1608.537121* 0.1720 FIRE: 1 15:49:06 -1608.540522* 0.1634 FIRE: 2 15:49:06 -1608.546659* 0.1467 FIRE: 3 15:49:06 -1608.554348* 0.1229 FIRE: 4 15:49:06 -1608.562154* 0.0934 FIRE: 5 15:49:06 -1608.568716* 0.0599 FIRE: 6 15:49:06 -1608.573067* 0.0266 FIRE: 7 15:49:06 -1608.574929* 0.0270 FIRE: 8 15:49:06 -1608.574714* 0.0382 FIRE: 9 15:49:06 -1608.574809* 0.0374 FIRE: 10 15:49:06 -1608.574992* 0.0358 FIRE: 11 15:49:06 -1608.575246* 0.0335 FIRE: 12 15:49:06 -1608.575551* 0.0305 FIRE: 13 15:49:06 -1608.575882* 0.0269 FIRE: 14 15:49:06 -1608.576213* 0.0227 FIRE: 15 15:49:06 -1608.576518* 0.0181 FIRE: 16 15:49:06 -1608.576796* 0.0127 FIRE: 17 15:49:06 -1608.577007* 0.0064 FIRE: 18 15:49:06 -1608.577110* 0.0057 FIRE: 19 15:49:06 -1608.577091* 0.0071 FIRE: 20 15:49:06 -1608.577094* 0.0070 FIRE: 21 15:49:06 -1608.577101* 0.0068 FIRE: 22 15:49:06 -1608.577110* 0.0066 FIRE: 23 15:49:06 -1608.577122* 0.0062 FIRE: 24 15:49:06 -1608.577136* 0.0058 FIRE: 25 15:49:06 -1608.577151* 0.0053 FIRE: 26 15:49:06 -1608.577167* 0.0048 FIRE: 27 15:49:06 -1608.577184* 0.0041 FIRE: 28 15:49:06 -1608.577202* 0.0033 FIRE: 29 15:49:06 -1608.577220* 0.0026 FIRE: 30 15:49:06 -1608.577236* 0.0020 FIRE: 31 15:49:06 -1608.577248* 0.0019 FIRE: 32 15:49:06 -1608.577256* 0.0018 FIRE: 33 15:49:06 -1608.577260* 0.0027 FIRE: 34 15:49:06 -1608.577263* 0.0033 FIRE: 35 15:49:06 -1608.577268* 0.0035 FIRE: 36 15:49:06 -1608.577278* 0.0032 FIRE: 37 15:49:06 -1608.577290* 0.0024 FIRE: 38 15:49:06 -1608.577300* 0.0015 FIRE: 39 15:49:06 -1608.577301* 0.0008 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269843 Iterations: 319 Function evaluations: 588 Current VFE: 2.269842974156063 Energy of Supercell: -1617.3164736827518 Unrelaxed Cell Volume: 5854.697442945264 Current Relaxed Cell Volume: 5853.610609703797 Current Relaxation Volume: 1.0868332414665929 Current Cell: [[ 1.61006637e+01 0.00000000e+00 0.00000000e+00] [-8.05033126e+00 1.39435846e+01 0.00000000e+00] [ 5.07719968e-05 6.49668329e-05 2.60738771e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:09 -1608.577365* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269843 Iterations: 255 Function evaluations: 495 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:12 -1608.577365* 0.0009 FIRE: 1 15:49:12 -1608.577365* 0.0008 FIRE: 2 15:49:12 -1608.577366* 0.0007 FIRE: 3 15:49:12 -1608.577367* 0.0006 FIRE: 4 15:49:12 -1608.577367* 0.0006 FIRE: 5 15:49:12 -1608.577368* 0.0005 FIRE: 6 15:49:12 -1608.577369* 0.0004 FIRE: 7 15:49:12 -1608.577369* 0.0003 FIRE: 8 15:49:12 -1608.577369* 0.0004 FIRE: 9 15:49:12 -1608.577369* 0.0004 FIRE: 10 15:49:12 -1608.577370* 0.0003 FIRE: 11 15:49:12 -1608.577370* 0.0002 FIRE: 12 15:49:12 -1608.577370* 0.0002 FIRE: 13 15:49:12 -1608.577370* 0.0002 FIRE: 14 15:49:12 -1608.577370* 0.0002 FIRE: 15 15:49:12 -1608.577370* 0.0002 FIRE: 16 15:49:12 -1608.577370* 0.0002 FIRE: 17 15:49:12 -1608.577370* 0.0002 FIRE: 18 15:49:12 -1608.577370* 0.0001 FIRE: 19 15:49:12 -1608.577370* 0.0001 FIRE: 20 15:49:12 -1608.577370* 0.0001 Optimization terminated successfully. Current function value: 2.269838 Iterations: 352 Function evaluations: 688 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.269837870014726 Vacancy Formation Energy (unrelaxed): 2.3100868897661258 Unrelaxed Cell Volume: 5854.697442945264 Relaxed Cell Volume: 5853.610609703797 Relaxation Volume: 1.0868332414665929 Relaxed Cell Vector: [16.100660764729327, -8.050330328908341, 13.943581197739297, 1.0717723621626362e-06, 8.709940062605544e-07, 26.07388726722738] Unrelaxed Cell Vector: [16.10149252023294, -8.05074626011647, 13.94430156136685, 0.0, 0.0, 26.07603502646977] Relaxed Cell: [[ 1.61006608e+01 0.00000000e+00 0.00000000e+00] [-8.05033033e+00 1.39435812e+01 0.00000000e+00] [ 1.07177236e-06 8.70994006e-07 2.60738873e+01]] Unrelaxed Cell: [[16.10149252 0. 0. ] [-8.05074626 13.94430156 0. ] [ 0. 0. 26.07603503]] Supercell Size: 6 Unrelaxed Cell: [[19.32179102 0. 0. ] [-9.66089551 16.73316187 0. ] [ 0. 0. 31.29124203]] Unrelaxed Cell Vector: [19.321791024279527, -9.660895512139763, 16.73316187364022, 0.0, 0.0, 31.291242031763723] Unrelaxed Cell Energy: -2794.722866524027 Energy of Unrelaxed Cell With Vacancy: -2794.722866524027 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:15 -2785.943514* 0.1720 FIRE: 1 15:49:15 -2785.946915* 0.1634 FIRE: 2 15:49:15 -2785.953053* 0.1467 FIRE: 3 15:49:15 -2785.960747* 0.1229 FIRE: 4 15:49:15 -2785.968561* 0.0933 FIRE: 5 15:49:15 -2785.975133* 0.0599 FIRE: 6 15:49:15 -2785.979501* 0.0266 FIRE: 7 15:49:15 -2785.981403* 0.0271 FIRE: 8 15:49:16 -2785.981296* 0.0379 FIRE: 9 15:49:16 -2785.981398* 0.0371 FIRE: 10 15:49:16 -2785.981594* 0.0355 FIRE: 11 15:49:16 -2785.981869* 0.0332 FIRE: 12 15:49:16 -2785.982200* 0.0301 FIRE: 13 15:49:16 -2785.982561* 0.0264 FIRE: 14 15:49:16 -2785.982924* 0.0221 FIRE: 15 15:49:16 -2785.983262* 0.0174 FIRE: 16 15:49:16 -2785.983576* 0.0119 FIRE: 17 15:49:16 -2785.983823* 0.0075 FIRE: 18 15:49:16 -2785.983955* 0.0056 FIRE: 19 15:49:16 -2785.983953* 0.0080 FIRE: 20 15:49:16 -2785.983956* 0.0079 FIRE: 21 15:49:16 -2785.983962* 0.0077 FIRE: 22 15:49:16 -2785.983972* 0.0074 FIRE: 23 15:49:16 -2785.983983* 0.0071 FIRE: 24 15:49:16 -2785.983997* 0.0067 FIRE: 25 15:49:16 -2785.984012* 0.0062 FIRE: 26 15:49:16 -2785.984028* 0.0056 FIRE: 27 15:49:16 -2785.984046* 0.0049 FIRE: 28 15:49:16 -2785.984066* 0.0041 FIRE: 29 15:49:16 -2785.984085* 0.0031 FIRE: 30 15:49:16 -2785.984103* 0.0023 FIRE: 31 15:49:16 -2785.984118* 0.0021 FIRE: 32 15:49:16 -2785.984130* 0.0019 FIRE: 33 15:49:16 -2785.984138* 0.0026 FIRE: 34 15:49:16 -2785.984144* 0.0031 FIRE: 35 15:49:16 -2785.984152* 0.0033 FIRE: 36 15:49:16 -2785.984162* 0.0032 FIRE: 37 15:49:16 -2785.984175* 0.0025 FIRE: 38 15:49:16 -2785.984185* 0.0016 FIRE: 39 15:49:16 -2785.984189* 0.0013 FIRE: 40 15:49:16 -2785.984189* 0.0013 FIRE: 41 15:49:16 -2785.984190* 0.0012 FIRE: 42 15:49:16 -2785.984191* 0.0011 FIRE: 43 15:49:16 -2785.984192* 0.0011 FIRE: 44 15:49:16 -2785.984193* 0.0010 FIRE: 45 15:49:16 -2785.984194* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269369 Iterations: 282 Function evaluations: 529 Current VFE: 2.2693689928514686 Energy of Supercell: -2794.722866524027 Unrelaxed Cell Volume: 10116.917181409388 Current Relaxed Cell Volume: 10115.819263222727 Current Relaxation Volume: 1.0979181866605359 Current Cell: [[ 1.93211983e+01 0.00000000e+00 0.00000000e+00] [-9.66059662e+00 1.67326459e+01 0.00000000e+00] [ 5.53001322e-05 6.11110587e-05 3.12897708e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:20 -2785.984232* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269369 Iterations: 215 Function evaluations: 430 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:23 -2785.984232* 0.0009 FIRE: 1 15:49:23 -2785.984232* 0.0009 FIRE: 2 15:49:23 -2785.984232* 0.0009 FIRE: 3 15:49:23 -2785.984233* 0.0008 FIRE: 4 15:49:23 -2785.984234* 0.0007 FIRE: 5 15:49:23 -2785.984235* 0.0006 FIRE: 6 15:49:23 -2785.984236* 0.0005 FIRE: 7 15:49:23 -2785.984236* 0.0004 FIRE: 8 15:49:23 -2785.984237* 0.0002 FIRE: 9 15:49:23 -2785.984237* 0.0001 FIRE: 10 15:49:23 -2785.984237* 0.0002 FIRE: 11 15:49:23 -2785.984237* 0.0002 FIRE: 12 15:49:23 -2785.984237* 0.0002 FIRE: 13 15:49:23 -2785.984237* 0.0002 FIRE: 14 15:49:23 -2785.984237* 0.0002 FIRE: 15 15:49:23 -2785.984237* 0.0001 FIRE: 16 15:49:23 -2785.984237* 0.0001 FIRE: 17 15:49:23 -2785.984237* 0.0001 FIRE: 18 15:49:23 -2785.984237* 0.0001 FIRE: 19 15:49:23 -2785.984237* 0.0001 FIRE: 20 15:49:23 -2785.984237* 0.0001 Optimization terminated successfully. Current function value: 2.269363 Iterations: 348 Function evaluations: 688 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.2693634167349046 Vacancy Formation Energy (unrelaxed): 2.3100868897731743 Unrelaxed Cell Volume: 10116.917181409388 Relaxed Cell Volume: 10115.819263222727 Relaxation Volume: 1.0979181866605359 Relaxed Cell Vector: [19.321199191341172, -9.660598662437183, 16.732649247151535, 5.885314128130457e-07, 1.672201636536936e-07, 31.28977171009678] Unrelaxed Cell Vector: [19.321791024279527, -9.660895512139763, 16.73316187364022, 0.0, 0.0, 31.291242031763723] Relaxed Cell: [[ 1.93211992e+01 0.00000000e+00 0.00000000e+00] [-9.66059866e+00 1.67326492e+01 0.00000000e+00] [ 5.88531413e-07 1.67220164e-07 3.12897717e+01]] Unrelaxed Cell: [[19.32179102 0. 0. ] [-9.66089551 16.73316187 0. ] [ 0. 0. 31.29124203]] Supercell Size: 7 Unrelaxed Cell: [[ 22.54208953 0. 0. ] [-11.27104476 19.52202219 0. ] [ 0. 0. 36.50644904]] Unrelaxed Cell Vector: [22.542089528326116, -11.271044764163058, 19.52202218591359, 0.0, 0.0, 36.50644903705768] Unrelaxed Cell Energy: -4437.916403786234 Energy of Unrelaxed Cell With Vacancy: -4437.916403786234 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:28 -4429.137051* 0.1720 FIRE: 1 15:49:28 -4429.140452* 0.1634 FIRE: 2 15:49:28 -4429.146591* 0.1467 FIRE: 3 15:49:28 -4429.154284* 0.1229 FIRE: 4 15:49:28 -4429.162098* 0.0933 FIRE: 5 15:49:28 -4429.168671* 0.0599 FIRE: 6 15:49:28 -4429.173039* 0.0266 FIRE: 7 15:49:28 -4429.174943* 0.0271 FIRE: 8 15:49:28 -4429.174843* 0.0379 FIRE: 9 15:49:28 -4429.174946* 0.0371 FIRE: 10 15:49:28 -4429.175145* 0.0355 FIRE: 11 15:49:28 -4429.175424* 0.0331 FIRE: 12 15:49:28 -4429.175760* 0.0301 FIRE: 13 15:49:28 -4429.176128* 0.0263 FIRE: 14 15:49:28 -4429.176501* 0.0221 FIRE: 15 15:49:28 -4429.176850* 0.0174 FIRE: 16 15:49:28 -4429.177179* 0.0119 FIRE: 17 15:49:28 -4429.177446* 0.0079 FIRE: 18 15:49:28 -4429.177604* 0.0058 FIRE: 19 15:49:28 -4429.177633* 0.0080 FIRE: 20 15:49:28 -4429.177636* 0.0080 FIRE: 21 15:49:28 -4429.177643* 0.0078 FIRE: 22 15:49:28 -4429.177653* 0.0075 FIRE: 23 15:49:28 -4429.177666* 0.0072 FIRE: 24 15:49:28 -4429.177681* 0.0068 FIRE: 25 15:49:28 -4429.177698* 0.0063 FIRE: 26 15:49:28 -4429.177715* 0.0057 FIRE: 27 15:49:28 -4429.177736* 0.0051 FIRE: 28 15:49:28 -4429.177758* 0.0043 FIRE: 29 15:49:28 -4429.177780* 0.0033 FIRE: 30 15:49:28 -4429.177803* 0.0031 FIRE: 31 15:49:28 -4429.177823* 0.0029 FIRE: 32 15:49:28 -4429.177841* 0.0027 FIRE: 33 15:49:28 -4429.177856* 0.0026 FIRE: 34 15:49:28 -4429.177870* 0.0030 FIRE: 35 15:49:28 -4429.177885* 0.0032 FIRE: 36 15:49:28 -4429.177901* 0.0029 FIRE: 37 15:49:28 -4429.177917* 0.0021 FIRE: 38 15:49:28 -4429.177928* 0.0012 FIRE: 39 15:49:28 -4429.177927* 0.0013 FIRE: 40 15:49:28 -4429.177927* 0.0013 FIRE: 41 15:49:28 -4429.177928* 0.0012 FIRE: 42 15:49:28 -4429.177929* 0.0011 FIRE: 43 15:49:28 -4429.177931* 0.0011 FIRE: 44 15:49:28 -4429.177933* 0.0010 FIRE: 45 15:49:28 -4429.177934* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269180 Iterations: 259 Function evaluations: 502 Current VFE: 2.2691798181213017 Energy of Supercell: -4437.916403786234 Unrelaxed Cell Volume: 16065.289783441764 Current Relaxed Cell Volume: 16064.187106865998 Current Relaxation Volume: 1.1026765757651447 Current Cell: [[ 2.25416496e+01 0.00000000e+00 0.00000000e+00] [-1.12708234e+01 1.95216401e+01 0.00000000e+00] [ 5.03302315e-05 5.95771436e-05 3.65053703e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:34 -4429.177958* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.269180 Iterations: 223 Function evaluations: 451 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:39 -4429.177958* 0.0010 FIRE: 1 15:49:39 -4429.177958* 0.0009 FIRE: 2 15:49:39 -4429.177959* 0.0009 FIRE: 3 15:49:39 -4429.177960* 0.0008 FIRE: 4 15:49:39 -4429.177962* 0.0008 FIRE: 5 15:49:39 -4429.177963* 0.0007 FIRE: 6 15:49:39 -4429.177964* 0.0006 FIRE: 7 15:49:39 -4429.177965* 0.0004 FIRE: 8 15:49:39 -4429.177967* 0.0003 FIRE: 9 15:49:39 -4429.177968* 0.0002 FIRE: 10 15:49:39 -4429.177968* 0.0001 FIRE: 11 15:49:39 -4429.177969* 0.0002 FIRE: 12 15:49:39 -4429.177969* 0.0002 FIRE: 13 15:49:39 -4429.177969* 0.0002 FIRE: 14 15:49:39 -4429.177969* 0.0002 FIRE: 15 15:49:39 -4429.177969* 0.0002 FIRE: 16 15:49:39 -4429.177969* 0.0002 FIRE: 17 15:49:39 -4429.177969* 0.0002 FIRE: 18 15:49:39 -4429.177969* 0.0001 FIRE: 19 15:49:39 -4429.177969* 0.0001 FIRE: 20 15:49:39 -4429.177969* 0.0001 Optimization terminated successfully. Current function value: 2.269169 Iterations: 286 Function evaluations: 589 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.2691688740178506 Vacancy Formation Energy (unrelaxed): 2.3100868897563487 Unrelaxed Cell Volume: 16065.289783441764 Relaxed Cell Volume: 16064.187106865998 Relaxation Volume: 1.1026765757651447 Relaxed Cell Vector: [22.54165109202784, -11.27082573294476, 19.52164238823638, 1.607578775756172e-05, -9.127416842179878e-06, 36.505374925043526] Unrelaxed Cell Vector: [22.542089528326116, -11.271044764163058, 19.52202218591359, 0.0, 0.0, 36.50644903705768] Relaxed Cell: [[ 2.25416511e+01 0.00000000e+00 0.00000000e+00] [-1.12708257e+01 1.95216424e+01 0.00000000e+00] [ 1.60757878e-05 -9.12741684e-06 3.65053749e+01]] Unrelaxed Cell: [[ 22.54208953 0. 0. ] [-11.27104476 19.52202219 0. ] [ 0. 0. 36.50644904]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.3100868897661258, 2.3100868897731743, 2.3100868897563487] Formation Energy By Size: [2.269837870014726, 2.2693634167349046, 2.2691688740178506] Relaxation Volume By Size: [1.0868332414665929, 1.0979181866605359, 1.1026765757651447] [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: [2.31008689 2.31008689] Fitting Results: (array([ 2.31008689e+00, -2.09148738e-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: [2.26983787 2.26936342] Fitting Results: (array([2.2687117 , 0.14077185]), 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: [1.08683324 1.09791819] Fitting Results: (array([ 1.11314476, -3.28893978]), 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: [2.31008689 2.31008689] Fitting Results: (array([2.31008689e+00, 9.81526621e-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: [2.26936342 2.26916887] Fitting Results: (array([2.268838 , 0.1134904]), 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: [1.09791819 1.10267658] Fitting Results: (array([ 1.11076958, -2.77590183]), 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: [2.31008689 2.31008689 2.31008689] Fitting Results: (array([2.31008689e+00, 1.36487360e-09]), array([1.17860774e-22]), 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: [2.26983787 2.26936342 2.26916887] Fitting Results: (array([2.26876832, 0.13285303]), array([6.18745007e-10]), 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: [1.08683324 1.09791819 1.10267658] Fitting Results: (array([ 1.11207997, -3.14002334]), array([2.18814318e-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: [2.31008689 2.31008689 2.31008689] Fitting Results: (array([ 2.31008689e+00, 7.36752221e-08, -3.08260019e-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: [2.26983787 2.26936342 2.26916887] Fitting Results: (array([ 2.26897041, -0.03282757, 0.7062987 ]), 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: [1.08683324 1.09791819 1.10267658] Fitting Results: (array([ 1.10827948, -0.02433737, -13.2822125 ]), 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: [2.31008689 2.31008689 2.31008689] Fitting Results: (array([ 2.31008689e+00, 3.89466126e-08, -7.22640519e-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: [2.26983787 2.26936342 2.26916887] Fitting Results: (array([2.26893408, 0.04674412, 1.65574525]), 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: [1.08683324 1.09791819 1.10267658] Fitting Results: (array([ 1.10896276, -1.52071297, -31.13691155]), 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: [2.31008689 2.31008689 2.31008689] Fitting Results: (array([ 2.31008689e+00, 2.74844143e-08, -2.34176825e-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: [2.26983787 2.26936342 2.26916887] Fitting Results: (array([2.26891042, 0.07300681, 5.36556082]), 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: [1.08683324 1.09791819 1.10267658] Fitting Results: (array([ 1.10940767, -2.01459264, -100.90138703]), 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: [[2.3100868897828573, 2.3100868897277325], [2.3100868897581446], [2.31008688966994], [2.3100868896857985], [2.3100868896961253]] Formation Energy Fits By Size: [[2.268711695196689, 2.2688379982156164], [2.268768316533385], [2.2689704126709453], [2.26893407856401], [2.268910419671426]] Relaxation Volume Fits By Size: [[1.1131447597291393, 1.1107695840060543], [1.1120799742198995], [1.1082794804254001], [1.1089627569570741], [1.1094076713207992]] [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" 2.3100868897277325 "source-unit" "eV" "source-std-uncert-value" 1.0944103451190838e-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" 3.220298504046588 "source-unit" "angstrom" } "host-b" { "source-value" 3.2202985040465877 "source-unit" "angstrom" } "host-c" { "source-value" 5.215207005293954 "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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.46926589473061 "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" 3.220298504046588 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2202985040465877 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.215207005293954 "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" [ "Zr" ] } } { "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" 2.2688379982156164 "source-unit" "eV" "source-std-uncert-value" 0.00013286595267567177 } "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" 3.220298504046588 "source-unit" "angstrom" } "host-b" { "source-value" 3.2202985040465877 "source-unit" "angstrom" } "host-c" { "source-value" 5.215207005293954 "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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.46926589473061 "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" 3.220298504046588 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2202985040465877 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.215207005293954 "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" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.1107695840060543 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005592401400921154 } "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" 3.220298504046588 "source-unit" "angstrom" } "host-b" { "source-value" 3.2202985040465877 "source-unit" "angstrom" } "host-c" { "source-value" 5.215207005293954 "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" [ "Zr" ] } } ]