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: Al fcc EAM_Dynamo_PurjaPun_Mishin_NiAl__MO_751354403791_004 [4.04999998212] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.19999993 0. 0. ] [ 0. 16.19999993 0. ] [ 0. 0. 16.19999993]] Unrelaxed Cell Vector: [16.19999992848, 0.0, 16.19999992848, 0.0, 0.0, 16.19999992848] Unrelaxed Cell Energy: -860.15999689 Energy of Unrelaxed Cell With Vacancy: -860.15999689 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 10:01:27 -856.030815 0.2419 FIRE: 1 10:01:27 -856.038339 0.2299 FIRE: 2 10:01:27 -856.051878 0.2064 FIRE: 3 10:01:27 -856.068758 0.1727 FIRE: 4 10:01:27 -856.085744 0.1305 FIRE: 5 10:01:27 -856.099808 0.0824 FIRE: 6 10:01:27 -856.108911 0.0504 FIRE: 7 10:01:27 -856.112776 0.0465 FIRE: 8 10:01:27 -856.112799 0.0556 FIRE: 9 10:01:27 -856.113093 0.0543 FIRE: 10 10:01:27 -856.113657 0.0518 FIRE: 11 10:01:27 -856.114449 0.0481 FIRE: 12 10:01:27 -856.115408 0.0433 FIRE: 13 10:01:27 -856.116461 0.0376 FIRE: 14 10:01:27 -856.117531 0.0309 FIRE: 15 10:01:27 -856.118542 0.0236 FIRE: 16 10:01:27 -856.119508 0.0162 FIRE: 17 10:01:27 -856.120313 0.0111 FIRE: 18 10:01:27 -856.120835 0.0080 FIRE: 19 10:01:27 -856.121020 0.0162 FIRE: 20 10:01:27 -856.121032 0.0160 FIRE: 21 10:01:27 -856.121057 0.0157 FIRE: 22 10:01:27 -856.121092 0.0153 FIRE: 23 10:01:27 -856.121138 0.0147 FIRE: 24 10:01:27 -856.121192 0.0140 FIRE: 25 10:01:27 -856.121253 0.0132 FIRE: 26 10:01:27 -856.121320 0.0123 FIRE: 27 10:01:27 -856.121397 0.0111 FIRE: 28 10:01:27 -856.121484 0.0097 FIRE: 29 10:01:27 -856.121579 0.0081 FIRE: 30 10:01:27 -856.121679 0.0063 FIRE: 31 10:01:27 -856.121780 0.0044 FIRE: 32 10:01:27 -856.121879 0.0049 FIRE: 33 10:01:27 -856.121974 0.0052 FIRE: 34 10:01:27 -856.122066 0.0054 FIRE: 35 10:01:27 -856.122157 0.0053 FIRE: 36 10:01:27 -856.122246 0.0044 FIRE: 37 10:01:27 -856.122322 0.0032 FIRE: 38 10:01:27 -856.122358 0.0018 FIRE: 39 10:01:27 -856.122329 0.0024 FIRE: 40 10:01:27 -856.122330 0.0023 FIRE: 41 10:01:27 -856.122333 0.0022 FIRE: 42 10:01:27 -856.122336 0.0021 FIRE: 43 10:01:27 -856.122339 0.0019 FIRE: 44 10:01:27 -856.122343 0.0017 FIRE: 45 10:01:27 -856.122347 0.0014 FIRE: 46 10:01:27 -856.122350 0.0011 FIRE: 47 10:01:27 -856.122354 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.673757 Iterations: 287 Function evaluations: 551 Current VFE: 0.673757268606 Energy of Supercell: -860.15999689 Unrelaxed Cell Volume: 4251.52794369 Current Relaxed Cell Volume: 4243.3192364 Current Relaxation Volume: 8.20870728724 Current Cell: [[ 1.61895666e+01 0.00000000e+00 0.00000000e+00] [ 9.24634565e-05 1.61895673e+01 0.00000000e+00] [-1.15346478e-06 4.49519189e-05 1.61895674e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 10:01:33 -856.126240 0.0013 FIRE: 1 10:01:33 -856.126240 0.0012 FIRE: 2 10:01:33 -856.126242 0.0011 FIRE: 3 10:01:33 -856.126243 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.673753 Iterations: 229 Function evaluations: 457 Current VFE: 0.673753475737 Energy of Supercell: -860.15999689 Unrelaxed Cell Volume: 4251.52794369 Current Relaxed Cell Volume: 4243.31693318 Current Relaxation Volume: 8.21101051157 Current Cell: [[ 1.61895637e+01 0.00000000e+00 0.00000000e+00] [-1.26277232e-06 1.61895636e+01 0.00000000e+00] [-2.18624211e-06 -8.06690018e-07 1.61895651e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 10:01:37 -856.126243 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.673753 Iterations: 129 Function evaluations: 299 Step Time Energy fmax FIRE: 0 10:01:40 -856.126243 0.0009 FIRE: 1 10:01:40 -856.126244 0.0009 FIRE: 2 10:01:40 -856.126245 0.0008 FIRE: 3 10:01:40 -856.126246 0.0007 FIRE: 4 10:01:40 -856.126247 0.0006 FIRE: 5 10:01:40 -856.126248 0.0005 FIRE: 6 10:01:40 -856.126249 0.0004 FIRE: 7 10:01:40 -856.126250 0.0003 FIRE: 8 10:01:40 -856.126251 0.0005 FIRE: 9 10:01:40 -856.126252 0.0005 FIRE: 10 10:01:40 -856.126252 0.0005 FIRE: 11 10:01:40 -856.126252 0.0003 FIRE: 12 10:01:40 -856.126252 0.0003 FIRE: 13 10:01:40 -856.126252 0.0003 FIRE: 14 10:01:40 -856.126252 0.0003 FIRE: 15 10:01:40 -856.126252 0.0002 FIRE: 16 10:01:40 -856.126252 0.0002 FIRE: 17 10:01:40 -856.126252 0.0002 FIRE: 18 10:01:40 -856.126252 0.0001 FIRE: 19 10:01:40 -856.126252 0.0001 Optimization terminated successfully. Current function value: 0.673744 Iterations: 172 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.673744462051 Vacancy Formation Energy (unrelaxed): 0.769182220327 Unrelaxed Cell Volume: 4251.52794369 Relaxed Cell Volume: 4243.31693318 Relaxation Volume: 8.21101051157 Relaxed Cell Vector: [16.189560577112555, -1.294313079091709e-06, 16.18956287318693, -2.129127182744505e-06, -8.253728854310433e-07, 16.189562594040588] Unrelaxed Cell Vector: [16.19999992848, 0.0, 16.19999992848, 0.0, 0.0, 16.19999992848] Relaxed Cell: [[ 1.61895606e+01 0.00000000e+00 0.00000000e+00] [-1.29431308e-06 1.61895629e+01 0.00000000e+00] [-2.12912718e-06 -8.25372885e-07 1.61895626e+01]] Unrelaxed Cell: [[16.19999993 0. 0. ] [ 0. 16.19999993 0. ] [ 0. 0. 16.19999993]] Supercell Size: 5 Unrelaxed Cell: [[20.24999991 0. 0. ] [ 0. 20.24999991 0. ] [ 0. 0. 20.24999991]] Unrelaxed Cell Vector: [20.2499999106, 0.0, 20.2499999106, 0.0, 0.0, 20.2499999106] Unrelaxed Cell Energy: -1679.99999392 Energy of Unrelaxed Cell With Vacancy: -1679.99999392 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 10:01:44 -1675.870812 0.2419 FIRE: 1 10:01:44 -1675.878336 0.2299 FIRE: 2 10:01:44 -1675.891876 0.2064 FIRE: 3 10:01:44 -1675.908757 0.1727 FIRE: 4 10:01:44 -1675.925747 0.1306 FIRE: 5 10:01:44 -1675.939819 0.0824 FIRE: 6 10:01:44 -1675.948940 0.0505 FIRE: 7 10:01:44 -1675.952837 0.0466 FIRE: 8 10:01:44 -1675.952926 0.0555 FIRE: 9 10:01:44 -1675.953223 0.0543 FIRE: 10 10:01:44 -1675.953794 0.0518 FIRE: 11 10:01:44 -1675.954597 0.0481 FIRE: 12 10:01:44 -1675.955569 0.0433 FIRE: 13 10:01:44 -1675.956641 0.0375 FIRE: 14 10:01:44 -1675.957732 0.0308 FIRE: 15 10:01:44 -1675.958769 0.0235 FIRE: 16 10:01:44 -1675.959770 0.0164 FIRE: 17 10:01:44 -1675.960620 0.0114 FIRE: 18 10:01:44 -1675.961205 0.0085 FIRE: 19 10:01:44 -1675.961472 0.0162 FIRE: 20 10:01:44 -1675.961501 0.0248 FIRE: 21 10:01:44 -1675.961527 0.0245 FIRE: 22 10:01:44 -1675.961580 0.0239 FIRE: 23 10:01:44 -1675.961655 0.0231 FIRE: 24 10:01:44 -1675.961750 0.0219 FIRE: 25 10:01:44 -1675.961860 0.0205 FIRE: 26 10:01:44 -1675.961981 0.0189 FIRE: 27 10:01:44 -1675.962107 0.0170 FIRE: 28 10:01:44 -1675.962246 0.0148 FIRE: 29 10:01:44 -1675.962392 0.0121 FIRE: 30 10:01:44 -1675.962537 0.0090 FIRE: 31 10:01:44 -1675.962669 0.0055 FIRE: 32 10:01:44 -1675.962782 0.0049 FIRE: 33 10:01:44 -1675.962875 0.0060 FIRE: 34 10:01:44 -1675.962958 0.0070 FIRE: 35 10:01:44 -1675.963050 0.0074 FIRE: 36 10:01:44 -1675.963166 0.0082 FIRE: 37 10:01:44 -1675.963307 0.0078 FIRE: 38 10:01:44 -1675.963446 0.0057 FIRE: 39 10:01:44 -1675.963530 0.0022 FIRE: 40 10:01:44 -1675.963518 0.0035 FIRE: 41 10:01:44 -1675.963521 0.0034 FIRE: 42 10:01:44 -1675.963528 0.0031 FIRE: 43 10:01:44 -1675.963537 0.0028 FIRE: 44 10:01:44 -1675.963546 0.0023 FIRE: 45 10:01:44 -1675.963555 0.0018 FIRE: 46 10:01:44 -1675.963562 0.0013 FIRE: 47 10:01:44 -1675.963567 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674437 Iterations: 304 Function evaluations: 588 Current VFE: 0.67443664231 Energy of Supercell: -1679.99999392 Unrelaxed Cell Volume: 8303.76551502 Current Relaxed Cell Volume: 8295.56541617 Current Relaxation Volume: 8.20009884817 Current Cell: [[2.02433304e+01 0.00000000e+00 0.00000000e+00] [5.77649973e-05 2.02433345e+01 0.00000000e+00] [3.77672589e-05 2.47820834e-05 2.02433311e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 10:01:55 -1675.965557 0.0010 FIRE: 1 10:01:55 -1675.965558 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674436 Iterations: 265 Function evaluations: 493 Current VFE: 0.674436062104 Energy of Supercell: -1679.99999392 Unrelaxed Cell Volume: 8303.76551502 Current Relaxed Cell Volume: 8295.56531219 Current Relaxation Volume: 8.2002028269 Current Cell: [[ 2.02433316e+01 0.00000000e+00 0.00000000e+00] [-4.69919372e-07 2.02433326e+01 0.00000000e+00] [-6.23089618e-07 -7.33752081e-07 2.02433315e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 10:02:03 -1675.965558 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674436 Iterations: 110 Function evaluations: 272 Step Time Energy fmax FIRE: 0 10:02:08 -1675.965558 0.0010 FIRE: 1 10:02:08 -1675.965558 0.0009 FIRE: 2 10:02:08 -1675.965559 0.0009 FIRE: 3 10:02:08 -1675.965561 0.0008 FIRE: 4 10:02:08 -1675.965562 0.0007 FIRE: 5 10:02:08 -1675.965564 0.0005 FIRE: 6 10:02:08 -1675.965566 0.0004 FIRE: 7 10:02:08 -1675.965567 0.0004 FIRE: 8 10:02:08 -1675.965568 0.0004 FIRE: 9 10:02:08 -1675.965569 0.0004 FIRE: 10 10:02:08 -1675.965569 0.0003 FIRE: 11 10:02:08 -1675.965569 0.0003 FIRE: 12 10:02:08 -1675.965569 0.0002 FIRE: 13 10:02:08 -1675.965569 0.0002 FIRE: 14 10:02:08 -1675.965569 0.0002 FIRE: 15 10:02:08 -1675.965569 0.0002 FIRE: 16 10:02:08 -1675.965569 0.0001 FIRE: 17 10:02:08 -1675.965569 0.0001 FIRE: 18 10:02:08 -1675.965569 0.0001 FIRE: 19 10:02:08 -1675.965569 0.0000 Optimization terminated successfully. Current function value: 0.674424 Iterations: 168 Function evaluations: 410 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.674424445474 Vacancy Formation Energy (unrelaxed): 0.769182220325 Unrelaxed Cell Volume: 8303.76551502 Relaxed Cell Volume: 8295.56531219 Relaxation Volume: 8.2002028269 Relaxed Cell Vector: [20.243332919580112, -4.739378836793733e-07, 20.243333376766472, -6.36378416225365e-07, -7.317251045708715e-07, 20.24333190950435] Unrelaxed Cell Vector: [20.2499999106, 0.0, 20.2499999106, 0.0, 0.0, 20.2499999106] Relaxed Cell: [[ 2.02433329e+01 0.00000000e+00 0.00000000e+00] [-4.73937884e-07 2.02433334e+01 0.00000000e+00] [-6.36378416e-07 -7.31725105e-07 2.02433319e+01]] Unrelaxed Cell: [[20.24999991 0. 0. ] [ 0. 20.24999991 0. ] [ 0. 0. 20.24999991]] Supercell Size: 6 Unrelaxed Cell: [[24.29999989 0. 0. ] [ 0. 24.29999989 0. ] [ 0. 0. 24.29999989]] Unrelaxed Cell Vector: [24.299999892720002, 0.0, 24.299999892720002, 0.0, 0.0, 24.299999892720002] Unrelaxed Cell Energy: -2903.03998951 Energy of Unrelaxed Cell With Vacancy: -2903.03998951 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 10:02:15 -2898.910807 0.2419 FIRE: 1 10:02:15 -2898.918331 0.2299 FIRE: 2 10:02:15 -2898.931871 0.2064 FIRE: 3 10:02:15 -2898.948752 0.1727 FIRE: 4 10:02:15 -2898.965743 0.1306 FIRE: 5 10:02:15 -2898.979815 0.0824 FIRE: 6 10:02:15 -2898.988936 0.0505 FIRE: 7 10:02:15 -2898.992835 0.0466 FIRE: 8 10:02:15 -2898.992929 0.0555 FIRE: 9 10:02:15 -2898.993226 0.0543 FIRE: 10 10:02:15 -2898.993798 0.0518 FIRE: 11 10:02:15 -2898.994601 0.0481 FIRE: 12 10:02:15 -2898.995576 0.0433 FIRE: 13 10:02:15 -2898.996649 0.0375 FIRE: 14 10:02:15 -2898.997744 0.0308 FIRE: 15 10:02:15 -2898.998784 0.0235 FIRE: 16 10:02:15 -2898.999789 0.0164 FIRE: 17 10:02:15 -2899.000647 0.0114 FIRE: 18 10:02:15 -2899.001243 0.0085 FIRE: 19 10:02:15 -2899.001528 0.0162 FIRE: 20 10:02:15 -2899.001580 0.0248 FIRE: 21 10:02:15 -2899.001608 0.0245 FIRE: 22 10:02:15 -2899.001661 0.0239 FIRE: 23 10:02:15 -2899.001739 0.0231 FIRE: 24 10:02:15 -2899.001837 0.0219 FIRE: 25 10:02:15 -2899.001950 0.0205 FIRE: 26 10:02:15 -2899.002075 0.0189 FIRE: 27 10:02:15 -2899.002206 0.0171 FIRE: 28 10:02:15 -2899.002352 0.0148 FIRE: 29 10:02:15 -2899.002506 0.0122 FIRE: 30 10:02:15 -2899.002661 0.0091 FIRE: 31 10:02:15 -2899.002808 0.0056 FIRE: 32 10:02:15 -2899.002938 0.0049 FIRE: 33 10:02:15 -2899.003052 0.0061 FIRE: 34 10:02:15 -2899.003161 0.0071 FIRE: 35 10:02:15 -2899.003284 0.0075 FIRE: 36 10:02:15 -2899.003436 0.0080 FIRE: 37 10:02:15 -2899.003619 0.0076 FIRE: 38 10:02:15 -2899.003805 0.0055 FIRE: 39 10:02:15 -2899.003937 0.0019 FIRE: 40 10:02:15 -2899.003974 0.0034 FIRE: 41 10:02:15 -2899.003978 0.0032 FIRE: 42 10:02:15 -2899.003986 0.0030 FIRE: 43 10:02:15 -2899.003997 0.0026 FIRE: 44 10:02:15 -2899.004009 0.0021 FIRE: 45 10:02:15 -2899.004021 0.0016 FIRE: 46 10:02:15 -2899.004031 0.0011 FIRE: 47 10:02:15 -2899.004039 0.0006 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674800 Iterations: 255 Function evaluations: 504 Current VFE: 0.674799556236 Energy of Supercell: -2903.03998951 Unrelaxed Cell Volume: 14348.90681 Current Relaxed Cell Volume: 14340.715117 Current Relaxation Volume: 8.19169299926 Current Cell: [[ 2.42953764e+01 0.00000000e+00 0.00000000e+00] [ 8.08210386e-05 2.42953772e+01 0.00000000e+00] [-7.54058201e-06 5.91789374e-05 2.42953708e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 10:02:27 -2899.005190 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674800 Iterations: 223 Function evaluations: 457 Step Time Energy fmax FIRE: 0 10:02:37 -2899.005190 0.0007 FIRE: 1 10:02:37 -2899.005191 0.0007 FIRE: 2 10:02:37 -2899.005194 0.0006 FIRE: 3 10:02:37 -2899.005197 0.0006 FIRE: 4 10:02:37 -2899.005202 0.0005 FIRE: 5 10:02:37 -2899.005207 0.0005 FIRE: 6 10:02:37 -2899.005213 0.0005 FIRE: 7 10:02:37 -2899.005218 0.0004 FIRE: 8 10:02:37 -2899.005224 0.0004 FIRE: 9 10:02:37 -2899.005231 0.0004 FIRE: 10 10:02:37 -2899.005237 0.0003 FIRE: 11 10:02:37 -2899.005243 0.0003 FIRE: 12 10:02:37 -2899.005247 0.0003 FIRE: 13 10:02:37 -2899.005249 0.0003 FIRE: 14 10:02:37 -2899.005249 0.0004 FIRE: 15 10:02:37 -2899.005249 0.0003 FIRE: 16 10:02:37 -2899.005249 0.0003 FIRE: 17 10:02:37 -2899.005249 0.0003 FIRE: 18 10:02:37 -2899.005249 0.0002 FIRE: 19 10:02:37 -2899.005250 0.0002 Optimization terminated successfully. Current function value: 0.674739 Iterations: 237 Function evaluations: 525 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.67473935677 Vacancy Formation Energy (unrelaxed): 0.769182220336 Unrelaxed Cell Volume: 14348.90681 Relaxed Cell Volume: 14340.715117 Relaxation Volume: 8.19169299926 Relaxed Cell Vector: [24.295373304505965, -1.368778577251224e-09, 24.295376203502926, -1.2555079706705687e-05, 1.228690508874659e-06, 24.295373837509622] Unrelaxed Cell Vector: [24.299999892720002, 0.0, 24.299999892720002, 0.0, 0.0, 24.299999892720002] Relaxed Cell: [[ 2.42953733e+01 0.00000000e+00 0.00000000e+00] [-1.36877858e-09 2.42953762e+01 0.00000000e+00] [-1.25550797e-05 1.22869051e-06 2.42953738e+01]] Unrelaxed Cell: [[24.29999989 0. 0. ] [ 0. 24.29999989 0. ] [ 0. 0. 24.29999989]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7691822203271386, 0.7691822203248648, 0.7691822203360061] Formation Energy By Size: [0.6737444620514452, 0.6744244454744148, 0.6747393567702602] Relaxation Volume By Size: [8.21101051156893, 8.200202826898021, 8.191692999258521] [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: [0.76918222 0.76918222] Fitting Results: (array([7.6918222e-01, 2.9820431e-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: [0.67374446 0.67442445] Fitting Results: (array([ 0.67513787, -0.08917815]), 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: [8.21101051 8.20020283] Fitting Results: (array([8.18886362, 1.41740127]), 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: [0.76918222 0.76918222] Fitting Results: (array([ 7.69182220e-01, -3.30568301e-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: [0.67442445 0.67473936] Fitting Results: (array([ 0.67517193, -0.09343522]), 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: [8.20020283 8.191693 ] Fitting Results: (array([8.18000368, 2.52489392]), 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: [0.76918222 0.76918222 0.76918222] Fitting Results: (array([ 7.69182220e-01, -6.18240089e-10]), array([4.50519523e-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: [0.67374446 0.67442445 0.67473936] Fitting Results: (array([ 0.67515285, -0.09026072]), array([6.28626758e-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: [8.21101051 8.20020283 8.191693 ] Fitting Results: (array([8.18496692, 1.69903436]), array([4.25455201e-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: [0.76918222 0.76918222 0.76918222] Fitting Results: (array([ 7.69182220e-01, -1.89359209e-08, 6.35925526e-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: [0.67374446 0.67442445 0.67473936] Fitting Results: (array([ 0.67519944, -0.11189837, 0.07511832]), 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: [8.21101051 8.20020283 8.191693 ] Fitting Results: (array([ 8.17284531, 7.32815553, -19.54233117]), 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: [0.76918222 0.76918222 0.76918222] Fitting Results: (array([ 7.69182220e-01, -1.02864111e-08, 1.22924798e-07]), 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: [0.67374446 0.67442445 0.67473936] Fitting Results: (array([ 0.67519143, -0.10168119, 0.14520418]), 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: [8.21101051 8.20020283 8.191693 ] Fitting Results: (array([ 8.17493005, 4.67011497, -37.77544707]), 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: [0.76918222 0.76918222 0.76918222] Fitting Results: (array([ 7.69182220e-01, -7.44519781e-09, 3.27763718e-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: [0.67374446 0.67442445 0.67473936] Fitting Results: (array([ 0.67518627, -0.09832502, 0.38716893]), 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: [8.21101051 8.20020283 8.191693 ] Fitting Results: (array([ 8.17627317, 3.79699494, -100.72354176]), 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([0.7691822203224786, 0.7691822203513102]) list([0.7691822203351593]) list([0.7691822203746044]) list([0.7691822203678206]) list([0.7691822203634494])] Formation Energy Fits By Size: [list([0.6751378707050711, 0.6751719272315865]) list([0.6751528491405652]) list([0.6751994431006914]) list([0.6751914296248374]) list([0.6751862668216978])] Relaxation Volume Fits By Size: [list([8.18886361675149, 8.180003675577892]) list([8.184966917031137]) list([8.172845312510479]) list([8.174930050207731]) list([8.176273174031108])] [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" 0.7691822203513102 "source-unit" "eV" "source-std-uncert-value" 6.019946613378575e-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" 4.04999998212 "source-unit" "angstrom" } "host-b" { "source-value" 4.04999998212 "source-unit" "angstrom" } "host-c" { "source-value" 4.04999998212 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.359999987850651 "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" 4.04999998212 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.04999998212 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.04999998212 "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" [ "Al" ] } } { "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" 0.6751719272315865 "source-unit" "eV" "source-std-uncert-value" 6.618986912956549e-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" 4.04999998212 "source-unit" "angstrom" } "host-b" { "source-value" 4.04999998212 "source-unit" "angstrom" } "host-c" { "source-value" 4.04999998212 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.359999987850651 "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" 4.04999998212 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.04999998212 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.04999998212 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 8.180003675577892 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0071820655582094 } "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" 4.04999998212 "source-unit" "angstrom" } "host-b" { "source-value" 4.04999998212 "source-unit" "angstrom" } "host-c" { "source-value" 4.04999998212 "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" [ "Al" ] } } ]