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: Ni fcc EAM_Dynamo_Bonny_Pasianot_FeCuNi__MO_469343973171_004 [3.5200009793] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08000392 0. 0. ] [ 0. 14.08000392 0. ] [ 0. 0. 14.08000392]] Unrelaxed Cell Vector: [14.0800039172, 0.0, 14.0800039172, 0.0, 0.0, 14.0800039172] Unrelaxed Cell Energy: -1139.2669721 Energy of Unrelaxed Cell With Vacancy: -1139.2669721 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 20:04:57 -1133.217239 0.2409 FIRE: 1 20:04:57 -1133.224338 0.2132 FIRE: 2 20:04:57 -1133.235304 0.1612 FIRE: 3 20:04:58 -1133.245395 0.0919 FIRE: 4 20:04:58 -1133.250909 0.0467 FIRE: 5 20:04:58 -1133.251428 0.0517 FIRE: 6 20:04:58 -1133.251698 0.0493 FIRE: 7 20:04:58 -1133.252197 0.0447 FIRE: 8 20:04:58 -1133.252853 0.0380 FIRE: 9 20:04:58 -1133.253570 0.0302 FIRE: 10 20:04:58 -1133.254250 0.0241 FIRE: 11 20:04:58 -1133.254806 0.0174 FIRE: 12 20:04:58 -1133.255184 0.0105 FIRE: 13 20:04:58 -1133.255390 0.0135 FIRE: 14 20:04:58 -1133.255439 0.0233 FIRE: 15 20:04:58 -1133.255452 0.0230 FIRE: 16 20:04:58 -1133.255477 0.0224 FIRE: 17 20:04:58 -1133.255513 0.0216 FIRE: 18 20:04:58 -1133.255558 0.0205 FIRE: 19 20:04:58 -1133.255609 0.0191 FIRE: 20 20:04:58 -1133.255665 0.0175 FIRE: 21 20:04:58 -1133.255723 0.0157 FIRE: 22 20:04:58 -1133.255785 0.0136 FIRE: 23 20:04:58 -1133.255850 0.0110 FIRE: 24 20:04:58 -1133.255912 0.0080 FIRE: 25 20:04:58 -1133.255968 0.0049 FIRE: 26 20:04:58 -1133.256015 0.0061 FIRE: 27 20:04:58 -1133.256055 0.0072 FIRE: 28 20:04:58 -1133.256093 0.0078 FIRE: 29 20:04:58 -1133.256137 0.0075 FIRE: 30 20:04:58 -1133.256188 0.0065 FIRE: 31 20:04:58 -1133.256238 0.0057 FIRE: 32 20:04:58 -1133.256267 0.0034 FIRE: 33 20:04:58 -1133.256254 0.0031 FIRE: 34 20:04:58 -1133.256255 0.0030 FIRE: 35 20:04:58 -1133.256257 0.0028 FIRE: 36 20:04:58 -1133.256260 0.0026 FIRE: 37 20:04:58 -1133.256263 0.0023 FIRE: 38 20:04:58 -1133.256267 0.0019 FIRE: 39 20:04:58 -1133.256270 0.0015 FIRE: 40 20:04:58 -1133.256272 0.0011 FIRE: 41 20:04:58 -1133.256274 0.0013 FIRE: 42 20:04:58 -1133.256275 0.0013 FIRE: 43 20:04:58 -1133.256277 0.0013 FIRE: 44 20:04:58 -1133.256278 0.0011 FIRE: 45 20:04:58 -1133.256279 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.559735 Iterations: 355 Function evaluations: 638 Current VFE: 1.55973493236 Energy of Supercell: -1139.2669721 Unrelaxed Cell Volume: 2791.31164171 Current Relaxed Cell Volume: 2789.45192992 Current Relaxation Volume: 1.85971179307 Current Cell: [[ 1.40768756e+01 0.00000000e+00 0.00000000e+00] [-1.13043728e-05 1.40768768e+01 0.00000000e+00] [ 5.23608206e-06 1.03132009e-05 1.40768764e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 20:05:04 -1133.256976 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.559735 Iterations: 200 Function evaluations: 408 Step Time Energy fmax FIRE: 0 20:05:08 -1133.256976 0.0010 FIRE: 1 20:05:08 -1133.256976 0.0008 FIRE: 2 20:05:08 -1133.256977 0.0006 FIRE: 3 20:05:08 -1133.256977 0.0004 FIRE: 4 20:05:08 -1133.256977 0.0003 FIRE: 5 20:05:08 -1133.256977 0.0003 FIRE: 6 20:05:08 -1133.256977 0.0002 FIRE: 7 20:05:08 -1133.256977 0.0002 FIRE: 8 20:05:08 -1133.256978 0.0002 FIRE: 9 20:05:08 -1133.256978 0.0001 FIRE: 10 20:05:08 -1133.256978 0.0001 FIRE: 11 20:05:08 -1133.256978 0.0001 FIRE: 12 20:05:08 -1133.256978 0.0001 FIRE: 13 20:05:08 -1133.256978 0.0001 FIRE: 14 20:05:08 -1133.256978 0.0001 FIRE: 15 20:05:08 -1133.256978 0.0001 FIRE: 16 20:05:08 -1133.256978 0.0001 FIRE: 17 20:05:08 -1133.256978 0.0001 FIRE: 18 20:05:08 -1133.256978 0.0001 FIRE: 19 20:05:08 -1133.256978 0.0001 Optimization terminated successfully. Current function value: 1.559733 Iterations: 296 Function evaluations: 603 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.55973279643 Vacancy Formation Energy (unrelaxed): 1.59947100358 Unrelaxed Cell Volume: 2791.31164171 Relaxed Cell Volume: 2789.45192992 Relaxation Volume: 1.85971179307 Relaxed Cell Vector: [14.076874865788115, -5.18858907550439e-07, 14.076875070004135, 9.846068005734048e-07, -7.543964813734723e-07, 14.076875516031684] Unrelaxed Cell Vector: [14.0800039172, 0.0, 14.0800039172, 0.0, 0.0, 14.0800039172] Relaxed Cell: [[ 1.40768749e+01 0.00000000e+00 0.00000000e+00] [-5.18858908e-07 1.40768751e+01 0.00000000e+00] [ 9.84606801e-07 -7.54396481e-07 1.40768755e+01]] Unrelaxed Cell: [[14.08000392 0. 0. ] [ 0. 14.08000392 0. ] [ 0. 0. 14.08000392]] Supercell Size: 5 Unrelaxed Cell: [[17.6000049 0. 0. ] [ 0. 17.6000049 0. ] [ 0. 0. 17.6000049]] Unrelaxed Cell Vector: [17.6000048965, 0.0, 17.6000048965, 0.0, 0.0, 17.6000048965] Unrelaxed Cell Energy: -2225.13080489 Energy of Unrelaxed Cell With Vacancy: -2225.13080489 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 20:05:14 -2219.081072 0.2409 FIRE: 1 20:05:14 -2219.088171 0.2132 FIRE: 2 20:05:14 -2219.099137 0.1612 FIRE: 3 20:05:14 -2219.109229 0.0919 FIRE: 4 20:05:14 -2219.114743 0.0467 FIRE: 5 20:05:14 -2219.115263 0.0517 FIRE: 6 20:05:14 -2219.115532 0.0493 FIRE: 7 20:05:14 -2219.116032 0.0447 FIRE: 8 20:05:14 -2219.116688 0.0380 FIRE: 9 20:05:14 -2219.117406 0.0302 FIRE: 10 20:05:14 -2219.118086 0.0241 FIRE: 11 20:05:14 -2219.118643 0.0174 FIRE: 12 20:05:14 -2219.119023 0.0105 FIRE: 13 20:05:14 -2219.119230 0.0135 FIRE: 14 20:05:14 -2219.119282 0.0233 FIRE: 15 20:05:14 -2219.119295 0.0230 FIRE: 16 20:05:14 -2219.119320 0.0224 FIRE: 17 20:05:14 -2219.119357 0.0216 FIRE: 18 20:05:14 -2219.119403 0.0205 FIRE: 19 20:05:14 -2219.119456 0.0191 FIRE: 20 20:05:14 -2219.119514 0.0175 FIRE: 21 20:05:14 -2219.119574 0.0157 FIRE: 22 20:05:14 -2219.119640 0.0136 FIRE: 23 20:05:14 -2219.119710 0.0110 FIRE: 24 20:05:14 -2219.119779 0.0081 FIRE: 25 20:05:14 -2219.119844 0.0050 FIRE: 26 20:05:14 -2219.119904 0.0062 FIRE: 27 20:05:14 -2219.119959 0.0072 FIRE: 28 20:05:14 -2219.120017 0.0078 FIRE: 29 20:05:14 -2219.120083 0.0077 FIRE: 30 20:05:14 -2219.120160 0.0065 FIRE: 31 20:05:14 -2219.120239 0.0055 FIRE: 32 20:05:14 -2219.120302 0.0031 FIRE: 33 20:05:14 -2219.120324 0.0025 FIRE: 34 20:05:14 -2219.120326 0.0024 FIRE: 35 20:05:14 -2219.120328 0.0022 FIRE: 36 20:05:14 -2219.120331 0.0019 FIRE: 37 20:05:14 -2219.120335 0.0016 FIRE: 38 20:05:14 -2219.120339 0.0012 FIRE: 39 20:05:14 -2219.120342 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.559844 Iterations: 482 Function evaluations: 845 Current VFE: 1.55984389214 Energy of Supercell: -2225.13080489 Unrelaxed Cell Volume: 5451.78055022 Current Relaxed Cell Volume: 5449.92020079 Current Relaxation Volume: 1.86034943259 Current Cell: [[ 1.75980017e+01 0.00000000e+00 0.00000000e+00] [-6.07205298e-08 1.75980023e+01 0.00000000e+00] [ 8.55604539e-07 -3.39526828e-07 1.75980042e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 20:05:33 -2219.120699 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.559844 Iterations: 117 Function evaluations: 288 Step Time Energy fmax FIRE: 0 20:05:41 -2219.120699 0.0009 FIRE: 1 20:05:41 -2219.120701 0.0009 FIRE: 2 20:05:41 -2219.120704 0.0008 FIRE: 3 20:05:41 -2219.120707 0.0007 FIRE: 4 20:05:41 -2219.120711 0.0006 FIRE: 5 20:05:41 -2219.120714 0.0005 FIRE: 6 20:05:41 -2219.120717 0.0004 FIRE: 7 20:05:41 -2219.120719 0.0004 FIRE: 8 20:05:41 -2219.120720 0.0003 FIRE: 9 20:05:41 -2219.120720 0.0006 FIRE: 10 20:05:41 -2219.120720 0.0006 FIRE: 11 20:05:41 -2219.120720 0.0005 FIRE: 12 20:05:41 -2219.120721 0.0005 FIRE: 13 20:05:41 -2219.120721 0.0004 FIRE: 14 20:05:41 -2219.120721 0.0003 FIRE: 15 20:05:41 -2219.120721 0.0003 FIRE: 16 20:05:41 -2219.120721 0.0003 FIRE: 17 20:05:41 -2219.120721 0.0003 FIRE: 18 20:05:41 -2219.120722 0.0002 FIRE: 19 20:05:41 -2219.120722 0.0001 Optimization terminated successfully. Current function value: 1.559822 Iterations: 180 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5598216063 Vacancy Formation Energy (unrelaxed): 1.59947100357 Unrelaxed Cell Volume: 5451.78055022 Relaxed Cell Volume: 5449.92020079 Relaxation Volume: 1.86034943259 Relaxed Cell Vector: [17.59800265395006, -6.120577544756562e-08, 17.59800369758584, 8.643622029771137e-07, -3.4484913644515955e-07, 17.598002575073775] Unrelaxed Cell Vector: [17.6000048965, 0.0, 17.6000048965, 0.0, 0.0, 17.6000048965] Relaxed Cell: [[ 1.75980027e+01 0.00000000e+00 0.00000000e+00] [-6.12057754e-08 1.75980037e+01 0.00000000e+00] [ 8.64362203e-07 -3.44849136e-07 1.75980026e+01]] Unrelaxed Cell: [[17.6000049 0. 0. ] [ 0. 17.6000049 0. ] [ 0. 0. 17.6000049]] Supercell Size: 6 Unrelaxed Cell: [[21.12000588 0. 0. ] [ 0. 21.12000588 0. ] [ 0. 0. 21.12000588]] Unrelaxed Cell Vector: [21.1200058758, 0.0, 21.1200058758, 0.0, 0.0, 21.1200058758] Unrelaxed Cell Energy: -3845.02603085 Energy of Unrelaxed Cell With Vacancy: -3845.02603085 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 20:05:53 -3838.976298 0.2409 FIRE: 1 20:05:53 -3838.983397 0.2132 FIRE: 2 20:05:53 -3838.994363 0.1612 FIRE: 3 20:05:53 -3839.004454 0.0919 FIRE: 4 20:05:53 -3839.009969 0.0467 FIRE: 5 20:05:53 -3839.010489 0.0517 FIRE: 6 20:05:53 -3839.010758 0.0493 FIRE: 7 20:05:53 -3839.011258 0.0447 FIRE: 8 20:05:53 -3839.011914 0.0380 FIRE: 9 20:05:53 -3839.012632 0.0302 FIRE: 10 20:05:53 -3839.013312 0.0241 FIRE: 11 20:05:53 -3839.013869 0.0174 FIRE: 12 20:05:53 -3839.014249 0.0105 FIRE: 13 20:05:53 -3839.014456 0.0135 FIRE: 14 20:05:53 -3839.014508 0.0233 FIRE: 15 20:05:53 -3839.014521 0.0230 FIRE: 16 20:05:53 -3839.014547 0.0224 FIRE: 17 20:05:53 -3839.014583 0.0216 FIRE: 18 20:05:53 -3839.014629 0.0205 FIRE: 19 20:05:53 -3839.014683 0.0191 FIRE: 20 20:05:53 -3839.014741 0.0175 FIRE: 21 20:05:53 -3839.014801 0.0157 FIRE: 22 20:05:53 -3839.014867 0.0136 FIRE: 23 20:05:53 -3839.014937 0.0110 FIRE: 24 20:05:53 -3839.015006 0.0081 FIRE: 25 20:05:53 -3839.015072 0.0050 FIRE: 26 20:05:53 -3839.015132 0.0062 FIRE: 27 20:05:53 -3839.015189 0.0072 FIRE: 28 20:05:53 -3839.015248 0.0079 FIRE: 29 20:05:53 -3839.015317 0.0077 FIRE: 30 20:05:53 -3839.015398 0.0065 FIRE: 31 20:05:53 -3839.015485 0.0055 FIRE: 32 20:05:53 -3839.015559 0.0032 FIRE: 33 20:05:53 -3839.015597 0.0024 FIRE: 34 20:05:53 -3839.015601 0.0048 FIRE: 35 20:05:53 -3839.015605 0.0046 FIRE: 36 20:05:54 -3839.015611 0.0042 FIRE: 37 20:05:54 -3839.015620 0.0036 FIRE: 38 20:05:54 -3839.015629 0.0029 FIRE: 39 20:05:54 -3839.015638 0.0022 FIRE: 40 20:05:54 -3839.015645 0.0014 FIRE: 41 20:05:54 -3839.015651 0.0012 FIRE: 42 20:05:54 -3839.015655 0.0018 FIRE: 43 20:05:54 -3839.015659 0.0023 FIRE: 44 20:05:54 -3839.015663 0.0024 FIRE: 45 20:05:54 -3839.015668 0.0022 FIRE: 46 20:05:54 -3839.015674 0.0015 FIRE: 47 20:05:54 -3839.015679 0.0010 FIRE: 48 20:05:54 -3839.015680 0.0011 FIRE: 49 20:05:54 -3839.015681 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.559882 Iterations: 395 Function evaluations: 703 Current VFE: 1.55988224164 Energy of Supercell: -3845.02603085 Unrelaxed Cell Volume: 9420.67679078 Current Relaxed Cell Volume: 9418.81967622 Current Relaxation Volume: 1.85711456388 Current Cell: [[ 2.11186186e+01 0.00000000e+00 0.00000000e+00] [-1.49985892e-07 2.11186181e+01 0.00000000e+00] [ 9.54890635e-07 6.16333915e-07 2.11186172e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 20:06:23 -3839.015887 0.0013 FIRE: 1 20:06:23 -3839.015888 0.0012 FIRE: 2 20:06:23 -3839.015889 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.559881 Iterations: 130 Function evaluations: 306 Current VFE: 1.55988052035 Energy of Supercell: -3845.02603085 Unrelaxed Cell Volume: 9420.67679078 Current Relaxed Cell Volume: 9418.8191248 Current Relaxation Volume: 1.85766598593 Current Cell: [[ 2.11186180e+01 0.00000000e+00 0.00000000e+00] [-1.55208835e-07 2.11186174e+01 0.00000000e+00] [ 9.64243734e-07 6.17390327e-07 2.11186172e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 20:06:35 -3839.015889 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.559881 Iterations: 128 Function evaluations: 296 Step Time Energy fmax FIRE: 0 20:06:49 -3839.015889 0.0009 FIRE: 1 20:06:49 -3839.015889 0.0008 FIRE: 2 20:06:49 -3839.015890 0.0007 FIRE: 3 20:06:49 -3839.015891 0.0005 FIRE: 4 20:06:49 -3839.015891 0.0004 FIRE: 5 20:06:50 -3839.015892 0.0004 FIRE: 6 20:06:50 -3839.015893 0.0003 FIRE: 7 20:06:50 -3839.015894 0.0002 FIRE: 8 20:06:50 -3839.015894 0.0001 FIRE: 9 20:06:50 -3839.015894 0.0002 FIRE: 10 20:06:50 -3839.015895 0.0003 FIRE: 11 20:06:50 -3839.015895 0.0002 FIRE: 12 20:06:50 -3839.015895 0.0002 FIRE: 13 20:06:50 -3839.015895 0.0002 FIRE: 14 20:06:50 -3839.015895 0.0002 FIRE: 15 20:06:50 -3839.015895 0.0001 FIRE: 16 20:06:50 -3839.015895 0.0001 FIRE: 17 20:06:50 -3839.015895 0.0001 FIRE: 18 20:06:50 -3839.015895 0.0001 FIRE: 19 20:06:50 -3839.015895 0.0001 Optimization terminated successfully. Current function value: 1.559874 Iterations: 158 Function evaluations: 408 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.55987406802 Vacancy Formation Energy (unrelaxed): 1.59947100357 Unrelaxed Cell Volume: 9420.67679078 Relaxed Cell Volume: 9418.8191248 Relaxation Volume: 1.85766598593 Relaxed Cell Vector: [21.11861702009275, -1.5569566711965728e-07, 21.118615394633494, 9.73706241841147e-07, 6.299977597381745e-07, 21.118615473622803] Unrelaxed Cell Vector: [21.1200058758, 0.0, 21.1200058758, 0.0, 0.0, 21.1200058758] Relaxed Cell: [[ 2.11186170e+01 0.00000000e+00 0.00000000e+00] [-1.55695667e-07 2.11186154e+01 0.00000000e+00] [ 9.73706242e-07 6.29997760e-07 2.11186155e+01]] Unrelaxed Cell: [[21.12000588 0. 0. ] [ 0. 21.12000588 0. ] [ 0. 0. 21.12000588]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5994710035752178, 1.5994710035683966, 1.5994710035724893] Formation Energy By Size: [1.5597327964283068, 1.5598216063021937, 1.5598740680170522] Relaxation Volume By Size: [1.8597117930712557, 1.8603494325852807, 1.857665985933636] [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: [1.599471 1.599471] Fitting Results: (array([1.59947100e+00, 8.94571755e-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: [1.5597328 1.55982161] Fitting Results: (array([ 1.55991478, -0.0116472 ]), 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: [1.85971179 1.86034943] Fitting Results: (array([ 1.86101843, -0.08362485]), 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: [1.599471 1.599471] Fitting Results: (array([ 1.5994710e+00, -1.2142888e-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: [1.55982161 1.55987407] Fitting Results: (array([ 1.55994613, -0.01556556]), 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: [1.86034943 1.85766599] Fitting Results: (array([1.85397993, 0.79618747]), 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: [1.599471 1.599471 1.599471] Fitting Results: (array([1.59947100e+00, 3.58280619e-10]), array([1.5426993e-23]), 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: [1.5597328 1.55982161 1.55987407] Fitting Results: (array([ 1.55992857, -0.01264363]), array([5.32576984e-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: [1.85971179 1.86034943 1.85766599] Fitting Results: (array([1.85792282, 0.1401096 ]), array([2.685049e-06]), 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: [1.599471 1.599471 1.599471] Fitting Results: (array([ 1.59947100e+00, -1.03607206e-08, 3.72126065e-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: [1.5597328 1.55982161 1.55987407] Fitting Results: (array([ 1.55997146, -0.03255976, 0.06914179]), 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: [1.85971179 1.86034943 1.85766599] Fitting Results: (array([ 1.8482932 , 4.61198595, -15.52478369]), 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: [1.599471 1.599471 1.599471] Fitting Results: (array([ 1.59947100e+00, -5.29926619e-09, 7.19321987e-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: [1.5597328 1.55982161 1.55987407] Fitting Results: (array([ 1.55996408, -0.02315547, 0.13365152]), 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: [1.85971179 1.86034943 1.85766599] Fitting Results: (array([ 1.84994935, 2.50039013, -30.00950292]), 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: [1.599471 1.599471 1.599471] Fitting Results: (array([ 1.59947100e+00, -3.63666661e-09, 1.91798281e-07]), 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: [1.5597328 1.55982161 1.55987407] Fitting Results: (array([ 1.55995933, -0.02006632, 0.35636518]), 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: [1.85971179 1.86034943 1.85766599] Fitting Results: (array([ 1.85101635, 1.80676769, -80.01661542]), 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([1.599471003561239, 1.5994710035781114]) list([1.5994710035686601]) list([1.5994710035917428]) list([1.5994710035877733]) list([1.5994710035852147])] Formation Energy Fits By Size: [list([1.559914783874795, 1.5599461308121876]) list([1.559928570603147]) list([1.5599714574768349]) list([1.5599640815653257]) list([1.5599593295226675])] Relaxation Volume Fits By Size: [list([1.8610184314196665, 1.8539799328407174]) list([1.8579228222156197]) list([1.848293198889513]) list([1.8499493524724866]) list([1.8510163544916856])] [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" 1.5994710035781114 "source-unit" "eV" "source-std-uncert-value" 6.452337856913647e-06 } "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" 3.5200009793 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200009793 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200009793 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.450261609785938 "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" 3.5200009793 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5200009793 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5200009793 "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" [ "Ni" ] } } { "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" 1.5599461308121876 "source-unit" "eV" "source-std-uncert-value" 2.613565774904175e-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" 3.5200009793 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200009793 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200009793 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.450261609785938 "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" 3.5200009793 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5200009793 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5200009793 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.8539799328407174 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0060771555125283165 } "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" 3.5200009793 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200009793 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200009793 "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" [ "Ni" ] } } ]