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: Yb fcc LennardJones612_UniversalShifted__MO_959249795837_002 [5.14347714186] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[20.57390857 0. 0. ] [ 0. 20.57390857 0. ] [ 0. 0. 20.57390857]] Unrelaxed Cell Vector: [20.57390856744, 0.0, 20.57390856744, 0.0, 0.0, 20.57390856744] Unrelaxed Cell Energy: -277.903188613 Energy of Unrelaxed Cell With Vacancy: -277.903188613 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:13:30 -275.732070 0.0928 FIRE: 1 21:13:30 -275.733193 0.0886 FIRE: 2 21:13:30 -275.735229 0.0803 FIRE: 3 21:13:30 -275.737800 0.0684 FIRE: 4 21:13:30 -275.740449 0.0535 FIRE: 5 21:13:30 -275.742730 0.0365 FIRE: 6 21:13:30 -275.744318 0.0185 FIRE: 7 21:13:30 -275.745097 0.0154 FIRE: 8 21:13:30 -275.745195 0.0154 FIRE: 9 21:13:30 -275.745229 0.0151 FIRE: 10 21:13:30 -275.745293 0.0145 FIRE: 11 21:13:30 -275.745385 0.0138 FIRE: 12 21:13:30 -275.745497 0.0129 FIRE: 13 21:13:30 -275.745622 0.0119 FIRE: 14 21:13:30 -275.745753 0.0106 FIRE: 15 21:13:30 -275.745881 0.0093 FIRE: 16 21:13:30 -275.746010 0.0076 FIRE: 17 21:13:30 -275.746127 0.0057 FIRE: 18 21:13:30 -275.746220 0.0035 FIRE: 19 21:13:30 -275.746277 0.0044 FIRE: 20 21:13:30 -275.746300 0.0071 FIRE: 21 21:13:30 -275.746302 0.0070 FIRE: 22 21:13:30 -275.746307 0.0068 FIRE: 23 21:13:30 -275.746314 0.0066 FIRE: 24 21:13:30 -275.746323 0.0064 FIRE: 25 21:13:30 -275.746333 0.0060 FIRE: 26 21:13:30 -275.746345 0.0057 FIRE: 27 21:13:30 -275.746357 0.0052 FIRE: 28 21:13:30 -275.746371 0.0047 FIRE: 29 21:13:30 -275.746386 0.0040 FIRE: 30 21:13:30 -275.746402 0.0033 FIRE: 31 21:13:30 -275.746417 0.0024 FIRE: 32 21:13:30 -275.746431 0.0016 FIRE: 33 21:13:30 -275.746444 0.0020 FIRE: 34 21:13:30 -275.746455 0.0022 FIRE: 35 21:13:30 -275.746466 0.0023 FIRE: 36 21:13:30 -275.746478 0.0021 FIRE: 37 21:13:30 -275.746490 0.0018 FIRE: 38 21:13:30 -275.746501 0.0015 FIRE: 39 21:13:30 -275.746506 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.071098 Iterations: 356 Function evaluations: 631 Current VFE: 1.07109794659 Energy of Supercell: -277.903188613 Unrelaxed Cell Volume: 8708.64157242 Current Relaxed Cell Volume: 8707.34486464 Current Relaxation Volume: 1.29670777847 Current Cell: [[ 2.05728872e+01 0.00000000e+00 0.00000000e+00] [ 3.03970109e-07 2.05728875e+01 0.00000000e+00] [ 7.32732705e-07 -1.37453922e-07 2.05728874e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:13:50 -275.746531 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.071098 Iterations: 93 Function evaluations: 252 Step Time Energy fmax FIRE: 0 21:13:59 -275.746531 0.0008 FIRE: 1 21:13:59 -275.746532 0.0007 FIRE: 2 21:13:59 -275.746532 0.0007 FIRE: 3 21:13:59 -275.746533 0.0006 FIRE: 4 21:13:59 -275.746533 0.0004 FIRE: 5 21:13:59 -275.746534 0.0003 FIRE: 6 21:13:59 -275.746535 0.0003 FIRE: 7 21:13:59 -275.746535 0.0002 FIRE: 8 21:13:59 -275.746535 0.0002 FIRE: 9 21:13:59 -275.746536 0.0002 FIRE: 10 21:13:59 -275.746536 0.0003 FIRE: 11 21:13:59 -275.746536 0.0003 FIRE: 12 21:13:59 -275.746536 0.0003 FIRE: 13 21:13:59 -275.746536 0.0003 FIRE: 14 21:13:59 -275.746536 0.0002 FIRE: 15 21:13:59 -275.746536 0.0002 FIRE: 16 21:13:59 -275.746536 0.0002 FIRE: 17 21:13:59 -275.746536 0.0002 FIRE: 18 21:13:59 -275.746536 0.0001 FIRE: 19 21:13:59 -275.746536 0.0001 Optimization terminated successfully. Current function value: 1.071093 Iterations: 193 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.07109310228 Vacancy Formation Energy (unrelaxed): 1.08555933052 Unrelaxed Cell Volume: 8708.64157242 Relaxed Cell Volume: 8707.34486464 Relaxation Volume: 1.29670777847 Relaxed Cell Vector: [20.57289282489884, 3.02038245704566e-07, 20.572893407706736, 7.472370957343302e-07, -1.4069111583005284e-07, 20.572893860982504] Unrelaxed Cell Vector: [20.57390856744, 0.0, 20.57390856744, 0.0, 0.0, 20.57390856744] Relaxed Cell: [[ 2.05728928e+01 0.00000000e+00 0.00000000e+00] [ 3.02038246e-07 2.05728934e+01 0.00000000e+00] [ 7.47237096e-07 -1.40691116e-07 2.05728939e+01]] Unrelaxed Cell: [[20.57390857 0. 0. ] [ 0. 20.57390857 0. ] [ 0. 0. 20.57390857]] Supercell Size: 5 Unrelaxed Cell: [[25.71738571 0. 0. ] [ 0. 25.71738571 0. ] [ 0. 0. 25.71738571]] Unrelaxed Cell Vector: [25.7173857093, 0.0, 25.7173857093, 0.0, 0.0, 25.7173857093] Unrelaxed Cell Energy: -542.779665259 Energy of Unrelaxed Cell With Vacancy: -542.779665259 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:14:13 -540.608547 0.0928 FIRE: 1 21:14:13 -540.609670 0.0886 FIRE: 2 21:14:13 -540.611705 0.0803 FIRE: 3 21:14:13 -540.614278 0.0684 FIRE: 4 21:14:13 -540.616927 0.0535 FIRE: 5 21:14:13 -540.619209 0.0365 FIRE: 6 21:14:13 -540.620798 0.0185 FIRE: 7 21:14:13 -540.621578 0.0154 FIRE: 8 21:14:13 -540.621680 0.0154 FIRE: 9 21:14:13 -540.621713 0.0151 FIRE: 10 21:14:13 -540.621778 0.0145 FIRE: 11 21:14:13 -540.621870 0.0138 FIRE: 12 21:14:13 -540.621982 0.0129 FIRE: 13 21:14:13 -540.622108 0.0119 FIRE: 14 21:14:13 -540.622239 0.0106 FIRE: 15 21:14:13 -540.622367 0.0092 FIRE: 16 21:14:13 -540.622495 0.0076 FIRE: 17 21:14:13 -540.622613 0.0057 FIRE: 18 21:14:13 -540.622705 0.0035 FIRE: 19 21:14:13 -540.622761 0.0044 FIRE: 20 21:14:13 -540.622782 0.0071 FIRE: 21 21:14:13 -540.622785 0.0070 FIRE: 22 21:14:13 -540.622789 0.0068 FIRE: 23 21:14:13 -540.622796 0.0066 FIRE: 24 21:14:13 -540.622805 0.0064 FIRE: 25 21:14:13 -540.622816 0.0060 FIRE: 26 21:14:13 -540.622828 0.0056 FIRE: 27 21:14:13 -540.622840 0.0052 FIRE: 28 21:14:14 -540.622855 0.0047 FIRE: 29 21:14:14 -540.622870 0.0040 FIRE: 30 21:14:14 -540.622887 0.0033 FIRE: 31 21:14:14 -540.622904 0.0024 FIRE: 32 21:14:14 -540.622920 0.0016 FIRE: 33 21:14:14 -540.622935 0.0019 FIRE: 34 21:14:14 -540.622950 0.0022 FIRE: 35 21:14:14 -540.622964 0.0023 FIRE: 36 21:14:14 -540.622980 0.0021 FIRE: 37 21:14:14 -540.622998 0.0018 FIRE: 38 21:14:14 -540.623014 0.0015 FIRE: 39 21:14:14 -540.623026 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.071068 Iterations: 298 Function evaluations: 551 Current VFE: 1.07106763996 Energy of Supercell: -542.779665259 Unrelaxed Cell Volume: 17009.0655711 Current Relaxed Cell Volume: 17007.7746016 Current Relaxation Volume: 1.29096953882 Current Cell: [[2.57167347e+01 0.00000000e+00 0.00000000e+00] [7.47775783e-08 2.57167351e+01 0.00000000e+00] [4.71360859e-07 5.02891897e-07 2.57167354e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:14:43 -540.623038 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.071068 Iterations: 96 Function evaluations: 260 Step Time Energy fmax FIRE: 0 21:14:58 -540.623038 0.0008 FIRE: 1 21:14:58 -540.623039 0.0007 FIRE: 2 21:14:58 -540.623039 0.0007 FIRE: 3 21:14:58 -540.623040 0.0006 FIRE: 4 21:14:58 -540.623041 0.0004 FIRE: 5 21:14:58 -540.623043 0.0003 FIRE: 6 21:14:59 -540.623044 0.0003 FIRE: 7 21:14:59 -540.623045 0.0003 FIRE: 8 21:14:59 -540.623046 0.0003 FIRE: 9 21:14:59 -540.623047 0.0003 FIRE: 10 21:14:59 -540.623048 0.0004 FIRE: 11 21:14:59 -540.623048 0.0004 FIRE: 12 21:14:59 -540.623049 0.0003 FIRE: 13 21:14:59 -540.623050 0.0002 FIRE: 14 21:14:59 -540.623050 0.0002 FIRE: 15 21:14:59 -540.623050 0.0002 FIRE: 16 21:14:59 -540.623050 0.0002 FIRE: 17 21:14:59 -540.623050 0.0002 FIRE: 18 21:14:59 -540.623050 0.0002 FIRE: 19 21:14:59 -540.623050 0.0001 Optimization terminated successfully. Current function value: 1.071056 Iterations: 185 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.07105560579 Vacancy Formation Energy (unrelaxed): 1.08555933052 Unrelaxed Cell Volume: 17009.0655711 Relaxed Cell Volume: 17007.7746016 Relaxation Volume: 1.29096953882 Relaxed Cell Vector: [25.716736084142454, 7.624971729312977e-08, 25.71673688856569, 4.5756283742352753e-07, 5.186612204409761e-07, 25.716736185778988] Unrelaxed Cell Vector: [25.7173857093, 0.0, 25.7173857093, 0.0, 0.0, 25.7173857093] Relaxed Cell: [[2.57167361e+01 0.00000000e+00 0.00000000e+00] [7.62497173e-08 2.57167369e+01 0.00000000e+00] [4.57562837e-07 5.18661220e-07 2.57167362e+01]] Unrelaxed Cell: [[25.71738571 0. 0. ] [ 0. 25.71738571 0. ] [ 0. 0. 25.71738571]] Supercell Size: 6 Unrelaxed Cell: [[30.86086285 0. 0. ] [ 0. 30.86086285 0. ] [ 0. 0. 30.86086285]] Unrelaxed Cell Vector: [30.86086285116, 0.0, 30.86086285116, 0.0, 0.0, 30.86086285116] Unrelaxed Cell Energy: -937.923261568 Energy of Unrelaxed Cell With Vacancy: -937.923261568 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:15:25 -935.752143 0.0928 FIRE: 1 21:15:25 -935.753266 0.0886 FIRE: 2 21:15:25 -935.755302 0.0803 FIRE: 3 21:15:25 -935.757874 0.0684 FIRE: 4 21:15:25 -935.760523 0.0535 FIRE: 5 21:15:25 -935.762805 0.0365 FIRE: 6 21:15:25 -935.764394 0.0185 FIRE: 7 21:15:25 -935.765175 0.0154 FIRE: 8 21:15:25 -935.765276 0.0154 FIRE: 9 21:15:25 -935.765310 0.0151 FIRE: 10 21:15:25 -935.765374 0.0145 FIRE: 11 21:15:25 -935.765466 0.0138 FIRE: 12 21:15:25 -935.765578 0.0129 FIRE: 13 21:15:25 -935.765704 0.0119 FIRE: 14 21:15:26 -935.765835 0.0106 FIRE: 15 21:15:26 -935.765963 0.0092 FIRE: 16 21:15:26 -935.766092 0.0076 FIRE: 17 21:15:26 -935.766210 0.0057 FIRE: 18 21:15:26 -935.766302 0.0035 FIRE: 19 21:15:26 -935.766358 0.0044 FIRE: 20 21:15:26 -935.766379 0.0071 FIRE: 21 21:15:26 -935.766382 0.0070 FIRE: 22 21:15:26 -935.766387 0.0068 FIRE: 23 21:15:26 -935.766394 0.0066 FIRE: 24 21:15:26 -935.766403 0.0064 FIRE: 25 21:15:26 -935.766413 0.0060 FIRE: 26 21:15:26 -935.766425 0.0056 FIRE: 27 21:15:26 -935.766438 0.0052 FIRE: 28 21:15:26 -935.766452 0.0047 FIRE: 29 21:15:26 -935.766468 0.0040 FIRE: 30 21:15:26 -935.766484 0.0033 FIRE: 31 21:15:26 -935.766501 0.0024 FIRE: 32 21:15:26 -935.766517 0.0016 FIRE: 33 21:15:26 -935.766532 0.0019 FIRE: 34 21:15:26 -935.766546 0.0021 FIRE: 35 21:15:26 -935.766560 0.0023 FIRE: 36 21:15:26 -935.766576 0.0021 FIRE: 37 21:15:26 -935.766594 0.0018 FIRE: 38 21:15:26 -935.766612 0.0016 FIRE: 39 21:15:26 -935.766625 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.071070 Iterations: 271 Function evaluations: 514 Current VFE: 1.07107027122 Energy of Supercell: -937.923261568 Unrelaxed Cell Volume: 29391.6653069 Current Relaxed Cell Volume: 29390.3765211 Current Relaxation Volume: 1.2887857645 Current Cell: [[ 3.08604112e+01 0.00000000e+00 0.00000000e+00] [ 3.04875981e-07 3.08604129e+01 0.00000000e+00] [ 1.71196312e-06 -2.13810253e-06 3.08604112e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:16:19 -935.766632 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.071070 Iterations: 115 Function evaluations: 285 Step Time Energy fmax FIRE: 0 21:16:46 -935.766632 0.0009 FIRE: 1 21:16:46 -935.766632 0.0008 FIRE: 2 21:16:46 -935.766633 0.0007 FIRE: 3 21:16:46 -935.766635 0.0006 FIRE: 4 21:16:46 -935.766636 0.0005 FIRE: 5 21:16:47 -935.766638 0.0003 FIRE: 6 21:16:47 -935.766639 0.0003 FIRE: 7 21:16:47 -935.766641 0.0004 FIRE: 8 21:16:47 -935.766643 0.0004 FIRE: 9 21:16:47 -935.766645 0.0003 FIRE: 10 21:16:47 -935.766646 0.0004 FIRE: 11 21:16:47 -935.766648 0.0004 FIRE: 12 21:16:47 -935.766650 0.0003 FIRE: 13 21:16:47 -935.766652 0.0002 FIRE: 14 21:16:47 -935.766652 0.0003 FIRE: 15 21:16:47 -935.766653 0.0002 FIRE: 16 21:16:47 -935.766653 0.0002 FIRE: 17 21:16:47 -935.766653 0.0002 FIRE: 18 21:16:47 -935.766653 0.0002 FIRE: 19 21:16:47 -935.766653 0.0001 Optimization terminated successfully. Current function value: 1.071049 Iterations: 153 Function evaluations: 386 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.07104902093 Vacancy Formation Energy (unrelaxed): 1.08555933052 Unrelaxed Cell Volume: 29391.6653069 Relaxed Cell Volume: 29390.3765211 Relaxation Volume: 1.2887857645 Relaxed Cell Vector: [30.860411279702454, 2.9645582559811293e-07, 30.860411364864213, 1.7664212685736749e-06, -2.163579424758082e-06, 30.86041077636956] Unrelaxed Cell Vector: [30.86086285116, 0.0, 30.86086285116, 0.0, 0.0, 30.86086285116] Relaxed Cell: [[ 3.08604113e+01 0.00000000e+00 0.00000000e+00] [ 2.96455826e-07 3.08604114e+01 0.00000000e+00] [ 1.76642127e-06 -2.16357942e-06 3.08604108e+01]] Unrelaxed Cell: [[30.86086285 0. 0. ] [ 0. 30.86086285 0. ] [ 0. 0. 30.86086285]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.085559330522301, 1.0855593305205957, 1.0855593305199136] Formation Energy By Size: [1.0710931022764498, 1.0710556057947542, 1.0710490209346517] Relaxation Volume By Size: [1.2967077784687717, 1.2909695388225373, 1.2887857644964242] [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: [1.08555933 1.08555933] Fitting Results: (array([1.08555933e+00, 2.23622344e-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: [1.0710931 1.07105561] Fitting Results: (array([1.07101627, 0.00491757]), 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: [1.29670778 1.29096954] Fitting Results: (array([1.28494909, 0.75255602]), 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: [1.08555933 1.08555933] Fitting Results: (array([1.08555933e+00, 2.02365939e-10]), 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: [1.07105561 1.07104902] Fitting Results: (array([1.07103998, 0.00195375]), 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: [1.29096954 1.28878576] Fitting Results: (array([1.28578607, 0.64793304]), 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: [1.08555933 1.08555933 1.08555933] Fitting Results: (array([1.08555933e+00, 2.18245456e-10]), array([1.5686753e-27]), 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: [1.0710931 1.07105561 1.07104902] Fitting Results: (array([1.07102669, 0.00416388]), array([3.04702679e-11]), 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: [1.29670778 1.29096954 1.28878576] Fitting Results: (array([1.28531721, 0.72595061]), array([3.79687487e-08]), 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: [1.08555933 1.08555933 1.08555933] Fitting Results: (array([1.08555933e+00, 1.10156778e-10, 3.75245919e-10]), 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: [1.0710931 1.07105561 1.07104902] Fitting Results: (array([ 1.07105913, -0.01090052, 0.0522983 ]), 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: [1.29670778 1.29096954 1.28878576] Fitting Results: (array([1.28646231, 0.19417695, 1.84613133]), 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: [1.08555933 1.08555933 1.08555933] Fitting Results: (array([1.08555933e+00, 1.61195681e-10, 7.25352687e-10]), 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: [1.0710931 1.07105561 1.07104902] Fitting Results: (array([ 1.07105355, -0.00378719, 0.10109294]), 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: [1.29670778 1.29096954 1.28878576] Fitting Results: (array([1.28626537, 0.4452776 , 3.56858328]), 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: [1.08555933 1.08555933 1.08555933] Fitting Results: (array([1.08555933e+00, 1.77961055e-10, 1.93406292e-09]), 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: [1.0710931 1.07105561 1.07104902] Fitting Results: (array([ 1.07104996, -0.00145059, 0.26955178]), 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: [1.29670778 1.29096954 1.28878576] Fitting Results: (array([1.28613849, 0.52775979, 9.51518447]), 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([1.0855593305188058, 1.0855593305189766]) list([1.085559330518881]) list([1.0855593305191145]) list([1.0855593305190743]) list([1.0855593305190478])] Formation Energy Fits By Size: [list([1.0710162652237942, 1.0710399757971483]) list([1.0710266933951273]) list([1.0710591326842287]) list([1.071053553603609]) list([1.0710499591964546])] Relaxation Volume Fits By Size: [list([1.2849490906691103, 1.2857860744880276]) list([1.2853172053720423]) list([1.2864623130701982]) list([1.2862653713879575]) list([1.2861384887275704])] [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" 1.0855593305189766 "source-unit" "eV" "source-std-uncert-value" 2.125028072441637e-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" 5.14347714186 "source-unit" "angstrom" } "host-b" { "source-value" 5.14347714186 "source-unit" "angstrom" } "host-c" { "source-value" 5.14347714186 "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" [ "Yb" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.0855593305177444 "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" 5.14347714186 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.14347714186 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.14347714186 "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" [ "Yb" ] } } { "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" 1.0710399757971483 "source-unit" "eV" "source-std-uncert-value" 2.861050075547124e-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" 5.14347714186 "source-unit" "angstrom" } "host-b" { "source-value" 5.14347714186 "source-unit" "angstrom" } "host-c" { "source-value" 5.14347714186 "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" [ "Yb" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.0855593305177444 "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" 5.14347714186 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.14347714186 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.14347714186 "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" [ "Yb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.2857860744880276 "source-unit" "angstrom^3" "source-std-uncert-value" 0.001935852720030337 } "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" 5.14347714186 "source-unit" "angstrom" } "host-b" { "source-value" 5.14347714186 "source-unit" "angstrom" } "host-c" { "source-value" 5.14347714186 "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" [ "Yb" ] } } ]