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: Pb fcc EAM_Dynamo_Zhou_Johnson_Pb__MO_116920074573_004 [4.949355554579999] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[19.79742222 0. 0. ] [ 0. 19.79742222 0. ] [ 0. 0. 19.79742222]] Unrelaxed Cell Vector: [19.797422218319998, 0.0, 19.797422218319998, 0.0, 0.0, 19.797422218319998] Unrelaxed Cell Energy: -517.119503759 Energy of Unrelaxed Cell With Vacancy: -517.119503759 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:38:24 -514.466669 0.0868 FIRE: 1 14:38:24 -514.467365 0.0854 FIRE: 2 14:38:24 -514.469253 0.0827 FIRE: 3 14:38:24 -514.471965 0.0786 FIRE: 4 14:38:24 -514.475344 0.0734 FIRE: 5 14:38:24 -514.479202 0.0669 FIRE: 6 14:38:24 -514.483325 0.0593 FIRE: 7 14:38:24 -514.487489 0.0508 FIRE: 8 14:38:24 -514.491875 0.0405 FIRE: 9 14:38:24 -514.496144 0.0284 FIRE: 10 14:38:24 -514.499841 0.0162 FIRE: 11 14:38:24 -514.502424 0.0139 FIRE: 12 14:38:24 -514.503565 0.0144 FIRE: 13 14:38:24 -514.503335 0.0256 FIRE: 14 14:38:24 -514.503422 0.0251 FIRE: 15 14:38:24 -514.503600 0.0242 FIRE: 16 14:38:24 -514.503848 0.0228 FIRE: 17 14:38:24 -514.504144 0.0210 FIRE: 18 14:38:24 -514.504476 0.0189 FIRE: 19 14:38:24 -514.504820 0.0164 FIRE: 20 14:38:24 -514.505162 0.0136 FIRE: 21 14:38:24 -514.505509 0.0103 FIRE: 22 14:38:24 -514.505822 0.0065 FIRE: 23 14:38:24 -514.506069 0.0031 FIRE: 24 14:38:24 -514.506193 0.0024 FIRE: 25 14:38:24 -514.506185 0.0064 FIRE: 26 14:38:24 -514.506188 0.0063 FIRE: 27 14:38:24 -514.506194 0.0062 FIRE: 28 14:38:24 -514.506203 0.0060 FIRE: 29 14:38:24 -514.506211 0.0057 FIRE: 30 14:38:24 -514.506225 0.0053 FIRE: 31 14:38:24 -514.506239 0.0049 FIRE: 32 14:38:24 -514.506259 0.0044 FIRE: 33 14:38:24 -514.506276 0.0039 FIRE: 34 14:38:24 -514.506293 0.0032 FIRE: 35 14:38:24 -514.506306 0.0024 FIRE: 36 14:38:24 -514.506320 0.0014 FIRE: 37 14:38:24 -514.506330 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590466 Iterations: 359 Function evaluations: 687 Current VFE: 0.590465896683 Energy of Supercell: -517.119503759 Unrelaxed Cell Volume: 7759.3606141 Current Relaxed Cell Volume: 7746.99513474 Current Relaxation Volume: 12.3654793626 Current Cell: [[ 1.97856023e+01 0.00000000e+00 0.00000000e+00] [ 1.33966059e-04 1.97886195e+01 0.00000000e+00] [ 3.30224886e-05 -8.03889309e-05 1.97864787e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:38:33 -514.509040 0.0015 FIRE: 1 14:38:33 -514.509039 0.0015 FIRE: 2 14:38:33 -514.509040 0.0015 FIRE: 3 14:38:33 -514.509042 0.0014 FIRE: 4 14:38:33 -514.509042 0.0013 FIRE: 5 14:38:33 -514.509044 0.0012 FIRE: 6 14:38:33 -514.509046 0.0011 FIRE: 7 14:38:33 -514.509048 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590456 Iterations: 321 Function evaluations: 619 Current VFE: 0.590456089375 Energy of Supercell: -517.119503759 Unrelaxed Cell Volume: 7759.3606141 Current Relaxed Cell Volume: 7746.97725366 Current Relaxation Volume: 12.3833604419 Current Cell: [[ 1.97855036e+01 0.00000000e+00 0.00000000e+00] [ 1.33542292e-04 1.97883021e+01 0.00000000e+00] [ 3.32369325e-05 -8.00955476e-05 1.97868490e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:38:45 -514.509050 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590456 Iterations: 106 Function evaluations: 323 Step Time Energy fmax FIRE: 0 14:38:49 -514.509050 0.0009 FIRE: 1 14:38:49 -514.509049 0.0009 FIRE: 2 14:38:49 -514.509049 0.0009 FIRE: 3 14:38:49 -514.509049 0.0008 FIRE: 4 14:38:49 -514.509051 0.0008 FIRE: 5 14:38:49 -514.509052 0.0007 FIRE: 6 14:38:49 -514.509053 0.0007 FIRE: 7 14:38:49 -514.509054 0.0006 FIRE: 8 14:38:49 -514.509055 0.0006 FIRE: 9 14:38:49 -514.509057 0.0005 FIRE: 10 14:38:49 -514.509058 0.0005 FIRE: 11 14:38:49 -514.509060 0.0004 FIRE: 12 14:38:49 -514.509059 0.0003 FIRE: 13 14:38:49 -514.509059 0.0002 FIRE: 14 14:38:49 -514.509060 0.0002 FIRE: 15 14:38:49 -514.509059 0.0002 FIRE: 16 14:38:49 -514.509059 0.0002 FIRE: 17 14:38:49 -514.509059 0.0002 FIRE: 18 14:38:49 -514.509059 0.0002 FIRE: 19 14:38:49 -514.509059 0.0001 Optimization terminated successfully. Current function value: 0.590440 Iterations: 208 Function evaluations: 480 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.590440146501 Vacancy Formation Energy (unrelaxed): 0.632836701684 Unrelaxed Cell Volume: 7759.3606141 Relaxed Cell Volume: 7746.97725366 Relaxation Volume: 12.3833604419 Relaxed Cell Vector: [19.78710739044447, 0.0001338830112030377, 19.787168657926486, 3.3589792404487045e-05, -8.068815306313347e-05, 19.787135862073292] Unrelaxed Cell Vector: [19.797422218319998, 0.0, 19.797422218319998, 0.0, 0.0, 19.797422218319998] Relaxed Cell: [[ 1.97871074e+01 0.00000000e+00 0.00000000e+00] [ 1.33883011e-04 1.97871687e+01 0.00000000e+00] [ 3.35897924e-05 -8.06881531e-05 1.97871359e+01]] Unrelaxed Cell: [[19.79742222 0. 0. ] [ 0. 19.79742222 0. ] [ 0. 0. 19.79742222]] Supercell Size: 5 Unrelaxed Cell: [[24.74677777 0. 0. ] [ 0. 24.74677777 0. ] [ 0. 0. 24.74677777]] Unrelaxed Cell Vector: [24.746777772899996, 0.0, 24.746777772899996, 0.0, 0.0, 24.746777772899996] Unrelaxed Cell Energy: -1009.99903078 Energy of Unrelaxed Cell With Vacancy: -1009.99903078 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:38:54 -1007.346196 0.0868 FIRE: 1 14:38:54 -1007.346759 0.0854 FIRE: 2 14:38:54 -1007.348571 0.0827 FIRE: 3 14:38:54 -1007.351228 0.0786 FIRE: 4 14:38:54 -1007.354570 0.0734 FIRE: 5 14:38:54 -1007.358409 0.0669 FIRE: 6 14:38:54 -1007.362529 0.0593 FIRE: 7 14:38:54 -1007.366703 0.0508 FIRE: 8 14:38:54 -1007.371089 0.0405 FIRE: 9 14:38:54 -1007.375370 0.0284 FIRE: 10 14:38:54 -1007.379082 0.0163 FIRE: 11 14:38:54 -1007.381698 0.0140 FIRE: 12 14:38:54 -1007.382915 0.0144 FIRE: 13 14:38:54 -1007.382807 0.0256 FIRE: 14 14:38:54 -1007.382900 0.0251 FIRE: 15 14:38:54 -1007.383079 0.0242 FIRE: 16 14:38:54 -1007.383335 0.0228 FIRE: 17 14:38:54 -1007.383659 0.0210 FIRE: 18 14:38:54 -1007.384020 0.0188 FIRE: 19 14:38:54 -1007.384417 0.0163 FIRE: 20 14:38:54 -1007.384802 0.0135 FIRE: 21 14:38:54 -1007.385191 0.0102 FIRE: 22 14:38:54 -1007.385567 0.0064 FIRE: 23 14:38:54 -1007.385879 0.0035 FIRE: 24 14:38:54 -1007.386088 0.0028 FIRE: 25 14:38:54 -1007.386189 0.0065 FIRE: 26 14:38:54 -1007.386199 0.0097 FIRE: 27 14:38:54 -1007.386208 0.0095 FIRE: 28 14:38:54 -1007.386225 0.0093 FIRE: 29 14:38:54 -1007.386251 0.0089 FIRE: 30 14:38:54 -1007.386282 0.0084 FIRE: 31 14:38:54 -1007.386319 0.0078 FIRE: 32 14:38:54 -1007.386359 0.0071 FIRE: 33 14:38:54 -1007.386405 0.0063 FIRE: 34 14:38:54 -1007.386450 0.0053 FIRE: 35 14:38:54 -1007.386497 0.0042 FIRE: 36 14:38:54 -1007.386542 0.0028 FIRE: 37 14:38:54 -1007.386582 0.0014 FIRE: 38 14:38:54 -1007.386609 0.0014 FIRE: 39 14:38:55 -1007.386638 0.0016 FIRE: 40 14:38:55 -1007.386653 0.0027 FIRE: 41 14:38:55 -1007.386675 0.0034 FIRE: 42 14:38:55 -1007.386684 0.0036 FIRE: 43 14:38:55 -1007.386706 0.0032 FIRE: 44 14:38:55 -1007.386726 0.0021 FIRE: 45 14:38:55 -1007.386734 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590797 Iterations: 269 Function evaluations: 522 Current VFE: 0.590797464747 Energy of Supercell: -1009.99903078 Unrelaxed Cell Volume: 15155.0011994 Current Relaxed Cell Volume: 15142.6368544 Current Relaxation Volume: 12.3643449916 Current Cell: [[2.47400394e+01 0.00000000e+00 0.00000000e+00] [1.47949875e-04 2.47400394e+01 0.00000000e+00] [8.82217183e-05 8.09819333e-05 2.47400592e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:39:07 -1007.388235 0.0010 FIRE: 1 14:39:07 -1007.388236 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590797 Iterations: 162 Function evaluations: 370 Current VFE: 0.59079684768 Energy of Supercell: -1009.99903078 Unrelaxed Cell Volume: 15155.0011994 Current Relaxed Cell Volume: 15142.6374879 Current Relaxation Volume: 12.3637114946 Current Cell: [[2.47400397e+01 0.00000000e+00 0.00000000e+00] [1.47877599e-04 2.47400397e+01 0.00000000e+00] [8.81241467e-05 8.10552553e-05 2.47400596e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:39:15 -1007.388236 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.590797 Iterations: 114 Function evaluations: 304 Step Time Energy fmax FIRE: 0 14:39:21 -1007.388236 0.0010 FIRE: 1 14:39:21 -1007.388236 0.0010 FIRE: 2 14:39:21 -1007.388238 0.0009 FIRE: 3 14:39:21 -1007.388239 0.0009 FIRE: 4 14:39:21 -1007.388241 0.0008 FIRE: 5 14:39:21 -1007.388243 0.0007 FIRE: 6 14:39:21 -1007.388245 0.0005 FIRE: 7 14:39:21 -1007.388247 0.0004 FIRE: 8 14:39:21 -1007.388249 0.0004 FIRE: 9 14:39:21 -1007.388250 0.0004 FIRE: 10 14:39:21 -1007.388253 0.0004 FIRE: 11 14:39:21 -1007.388260 0.0003 FIRE: 12 14:39:21 -1007.388261 0.0003 FIRE: 13 14:39:21 -1007.388261 0.0003 FIRE: 14 14:39:21 -1007.388261 0.0003 FIRE: 15 14:39:21 -1007.388261 0.0003 FIRE: 16 14:39:21 -1007.388261 0.0002 FIRE: 17 14:39:21 -1007.388261 0.0002 FIRE: 18 14:39:21 -1007.388262 0.0002 FIRE: 19 14:39:21 -1007.388262 0.0002 Optimization terminated successfully. Current function value: 0.590768 Iterations: 295 Function evaluations: 621 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.590768215177 Vacancy Formation Energy (unrelaxed): 0.632836701681 Unrelaxed Cell Volume: 15155.0011994 Relaxed Cell Volume: 15142.6374879 Relaxation Volume: 12.3637114946 Relaxed Cell Vector: [24.74033256229923, 0.00015044106644018204, 24.73918324927787, 8.937486928325457e-05, 8.309524621736831e-05, 24.74033288789383] Unrelaxed Cell Vector: [24.746777772899996, 0.0, 24.746777772899996, 0.0, 0.0, 24.746777772899996] Relaxed Cell: [[2.47403326e+01 0.00000000e+00 0.00000000e+00] [1.50441066e-04 2.47391832e+01 0.00000000e+00] [8.93748693e-05 8.30952462e-05 2.47403329e+01]] Unrelaxed Cell: [[24.74677777 0. 0. ] [ 0. 24.74677777 0. ] [ 0. 0. 24.74677777]] Supercell Size: 6 Unrelaxed Cell: [[29.69613333 0. 0. ] [ 0. 29.69613333 0. ] [ 0. 0. 29.69613333]] Unrelaxed Cell Vector: [29.69613332748, 0.0, 29.69613332748, 0.0, 0.0, 29.69613332748] Unrelaxed Cell Energy: -1745.27832518 Energy of Unrelaxed Cell With Vacancy: -1745.27832518 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:39:35 -1742.625490 0.0868 FIRE: 1 14:39:35 -1742.626001 0.0854 FIRE: 2 14:39:35 -1742.627753 0.0827 FIRE: 3 14:39:35 -1742.630289 0.0786 FIRE: 4 14:39:35 -1742.633568 0.0734 FIRE: 5 14:39:35 -1742.637346 0.0669 FIRE: 6 14:39:35 -1742.641442 0.0593 FIRE: 7 14:39:35 -1742.645608 0.0508 FIRE: 8 14:39:35 -1742.649950 0.0405 FIRE: 9 14:39:35 -1742.654227 0.0284 FIRE: 10 14:39:35 -1742.657933 0.0163 FIRE: 11 14:39:35 -1742.660482 0.0140 FIRE: 12 14:39:35 -1742.661701 0.0144 FIRE: 13 14:39:35 -1742.661589 0.0256 FIRE: 14 14:39:35 -1742.661682 0.0251 FIRE: 15 14:39:35 -1742.661868 0.0242 FIRE: 16 14:39:35 -1742.662130 0.0228 FIRE: 17 14:39:35 -1742.662465 0.0210 FIRE: 18 14:39:35 -1742.662843 0.0188 FIRE: 19 14:39:35 -1742.663250 0.0163 FIRE: 20 14:39:35 -1742.663633 0.0135 FIRE: 21 14:39:35 -1742.664035 0.0102 FIRE: 22 14:39:35 -1742.664447 0.0064 FIRE: 23 14:39:35 -1742.664777 0.0036 FIRE: 24 14:39:35 -1742.665026 0.0028 FIRE: 25 14:39:35 -1742.665181 0.0064 FIRE: 26 14:39:35 -1742.665242 0.0097 FIRE: 27 14:39:35 -1742.665252 0.0096 FIRE: 28 14:39:35 -1742.665276 0.0093 FIRE: 29 14:39:35 -1742.665308 0.0089 FIRE: 30 14:39:35 -1742.665344 0.0084 FIRE: 31 14:39:35 -1742.665385 0.0078 FIRE: 32 14:39:35 -1742.665431 0.0071 FIRE: 33 14:39:35 -1742.665479 0.0063 FIRE: 34 14:39:36 -1742.665541 0.0053 FIRE: 35 14:39:36 -1742.665598 0.0042 FIRE: 36 14:39:36 -1742.665665 0.0029 FIRE: 37 14:39:36 -1742.665726 0.0015 FIRE: 38 14:39:36 -1742.665773 0.0015 FIRE: 39 14:39:36 -1742.665836 0.0017 FIRE: 40 14:39:36 -1742.665897 0.0025 FIRE: 41 14:39:36 -1742.665944 0.0033 FIRE: 42 14:39:36 -1742.666003 0.0034 FIRE: 43 14:39:36 -1742.666064 0.0030 FIRE: 44 14:39:36 -1742.666141 0.0018 FIRE: 45 14:39:36 -1742.666179 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.591092 Iterations: 303 Function evaluations: 588 Current VFE: 0.591091816042 Energy of Supercell: -1745.27832518 Unrelaxed Cell Volume: 26187.8420726 Current Relaxed Cell Volume: 26174.6253414 Current Relaxation Volume: 13.216731225 Current Cell: [[ 2.96916797e+01 0.00000000e+00 0.00000000e+00] [ 1.02951361e-04 2.96916797e+01 0.00000000e+00] [-1.52077632e-05 1.48958697e-04 2.96900508e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:39:59 -1742.667235 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.591092 Iterations: 97 Function evaluations: 291 Step Time Energy fmax FIRE: 0 14:40:11 -1742.667235 0.0008 FIRE: 1 14:40:11 -1742.667235 0.0008 FIRE: 2 14:40:11 -1742.667235 0.0008 FIRE: 3 14:40:11 -1742.667237 0.0007 FIRE: 4 14:40:11 -1742.667238 0.0006 FIRE: 5 14:40:11 -1742.667240 0.0005 FIRE: 6 14:40:11 -1742.667241 0.0004 FIRE: 7 14:40:11 -1742.667242 0.0003 FIRE: 8 14:40:11 -1742.667245 0.0003 FIRE: 9 14:40:11 -1742.667245 0.0003 FIRE: 10 14:40:11 -1742.667243 0.0003 FIRE: 11 14:40:11 -1742.667241 0.0003 FIRE: 12 14:40:11 -1742.667241 0.0003 FIRE: 13 14:40:11 -1742.667241 0.0004 FIRE: 14 14:40:12 -1742.667243 0.0003 FIRE: 15 14:40:12 -1742.667243 0.0003 FIRE: 16 14:40:12 -1742.667244 0.0004 FIRE: 17 14:40:12 -1742.667243 0.0005 FIRE: 18 14:40:12 -1742.667241 0.0004 FIRE: 19 14:40:12 -1742.667241 0.0004 Optimization terminated successfully. Current function value: 0.591079 Iterations: 307 Function evaluations: 629 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.591078648703 Vacancy Formation Energy (unrelaxed): 0.632836701677 Unrelaxed Cell Volume: 26187.8420726 Relaxed Cell Volume: 26174.6253414 Relaxation Volume: 13.216731225 Relaxed Cell Vector: [29.69175314483058, 0.00010448686090500575, 29.691886687859945, -1.5291261325525448e-05, 0.00014835235592033192, 29.689614042296448] Unrelaxed Cell Vector: [29.69613332748, 0.0, 29.69613332748, 0.0, 0.0, 29.69613332748] Relaxed Cell: [[ 2.96917531e+01 0.00000000e+00 0.00000000e+00] [ 1.04486861e-04 2.96918867e+01 0.00000000e+00] [-1.52912613e-05 1.48352356e-04 2.96896140e+01]] Unrelaxed Cell: [[29.69613333 0. 0. ] [ 0. 29.69613333 0. ] [ 0. 0. 29.69613333]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.6328367016842549, 0.632836701681299, 0.6328367016769789] Formation Energy By Size: [0.5904401465006686, 0.590768215177377, 0.5910786487031601] Relaxation Volume By Size: [12.383360441937839, 12.3637114945941, 13.216731224951218] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.6328367 0.6328367] Fitting Results: (array([6.32836702e-01, 3.87653253e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.59044015 0.59076822] Fitting Results: (array([ 0.59111242, -0.0430254 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [12.38336044 12.36371149] Fitting Results: (array([12.34309621, 2.57691113]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6328367 0.6328367] Fitting Results: (array([6.32836702e-01, 1.28174412e-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: [0.59076822 0.59107865] Fitting Results: (array([ 0.59150507, -0.09210665]), 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: [12.36371149 13.21673122] Fitting Results: (array([ 14.38846162, -253.09376615]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6328367 0.6328367 0.6328367] Fitting Results: (array([6.32836702e-01, 6.15043161e-10]), array([2.77306843e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.59044015 0.59076822 0.59107865] Fitting Results: (array([ 0.59128511, -0.05550666]), array([8.35609501e-09]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [12.38336044 12.36371149 13.21673122] Fitting Results: (array([ 13.24267045, -62.43961433]), array([0.22674305]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.6328367 0.6328367 0.6328367] Fitting Results: (array([ 6.32836702e-01, 5.15962545e-09, -1.57771932e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.59044015 0.59076822 0.59107865] Fitting Results: (array([ 0.59182231, -0.30497496, 0.86606629]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [12.38336044 12.36371149 13.21673122] Fitting Results: (array([ 16.04100852, -1361.95273215, 4511.45302113]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.6328367 0.6328367 0.6328367] Fitting Results: (array([ 6.32836702e-01, 3.01369829e-09, -3.04974121e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.59044015 0.59076822 0.59107865] Fitting Results: (array([ 0.59172992, -0.18717738, 1.6741115 ]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [12.38336044 12.36371149 13.21673122] Fitting Results: (array([ 15.55973553, -748.32966815, 8720.66660368]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.6328367 0.6328367 0.6328367] Fitting Results: (array([ 6.32836702e-01, 2.30879858e-09, -8.13175646e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.59044015 0.59076822 0.59107865] Fitting Results: (array([ 0.59167039, -0.14848292, 4.46381055]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [12.38336044 12.36371149 13.21673122] Fitting Results: (array([ 1.52496681e+01, -5.46765180e+02, 2.32525753e+04]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([0.6328367016781974, 0.6328367016710449]) list([0.6328367016750517]) list([0.6328367016652658]) list([0.632836701666949]) list([0.6328367016680329])] Formation Energy Fits By Size: [list([0.5911124183791691, 0.5915050683814336]) list([0.5912851101752028]) list([0.5918223087806141]) list([0.5917299185214121]) list([0.5916703946981762])] Relaxation Volume Fits By Size: [list([12.343096205577709, 14.388461623793413]) list([13.242670446198405]) list([16.041008517980927]) list([15.559735526607776]) list([15.2496681156737])] [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" 0.6328367016710449 "source-unit" "eV" "source-std-uncert-value" 1.3167338920540165e-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" [ "fcc" ] } "host-a" { "source-value" 4.949355554579999 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355554579999 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355554579999 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.0199980615583217 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.949355554579999 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.949355554579999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.949355554579999 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pb" ] } } { "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" 0.5915050683814336 "source-unit" "eV" "source-std-uncert-value" 0.0003175135425245641 } "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" [ "fcc" ] } "host-a" { "source-value" 4.949355554579999 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355554579999 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355554579999 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.0199980615583217 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.949355554579999 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.949355554579999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.949355554579999 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 14.388461623793413 "source-unit" "angstrom^3" "source-std-uncert-value" 1.6582820819534054 } "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" [ "fcc" ] } "host-a" { "source-value" 4.949355554579999 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355554579999 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355554579999 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pb" ] } } ]