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: Au fcc EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001 [4.0800534188747415] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.32021368 0. 0. ] [ 0. 16.32021368 0. ] [ 0. 0. 16.32021368]] Unrelaxed Cell Vector: [16.320213675498966, 0.0, 16.320213675498966, 0.0, 0.0, 16.320213675498966] Unrelaxed Cell Energy: -1006.0812970089232 Energy of Unrelaxed Cell With Vacancy: -1006.0812970089232 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:32:30 -1001.074457 0.179207 FIRE: 1 12:32:30 -1001.079237 0.172647 FIRE: 2 12:32:30 -1001.088157 0.159656 FIRE: 3 12:32:30 -1001.100014 0.140515 FIRE: 4 12:32:30 -1001.113205 0.115702 FIRE: 5 12:32:30 -1001.125945 0.085972 FIRE: 6 12:32:30 -1001.136549 0.052505 FIRE: 7 12:32:30 -1001.143749 0.029097 FIRE: 8 12:32:30 -1001.147200 0.023451 FIRE: 9 12:32:30 -1001.146566 0.052029 FIRE: 10 12:32:30 -1001.146752 0.050911 FIRE: 11 12:32:31 -1001.147109 0.048700 FIRE: 12 12:32:31 -1001.147611 0.045450 FIRE: 13 12:32:31 -1001.148218 0.041237 FIRE: 14 12:32:31 -1001.148884 0.036163 FIRE: 15 12:32:31 -1001.149560 0.030351 FIRE: 16 12:32:31 -1001.150195 0.023947 FIRE: 17 12:32:31 -1001.150796 0.016384 FIRE: 18 12:32:31 -1001.151281 0.007744 FIRE: 19 12:32:31 -1001.151555 0.003868 FIRE: 20 12:32:31 -1001.151558 0.010521 FIRE: 21 12:32:31 -1001.151562 0.010403 FIRE: 22 12:32:31 -1001.151569 0.010166 FIRE: 23 12:32:31 -1001.151581 0.009815 FIRE: 24 12:32:31 -1001.151595 0.009354 FIRE: 25 12:32:31 -1001.151611 0.008789 FIRE: 26 12:32:31 -1001.151629 0.008127 FIRE: 27 12:32:31 -1001.151648 0.007377 FIRE: 28 12:32:31 -1001.151669 0.006457 FIRE: 29 12:32:31 -1001.151691 0.005348 FIRE: 30 12:32:31 -1001.151712 0.004041 FIRE: 31 12:32:31 -1001.151730 0.002540 FIRE: 32 12:32:31 -1001.151743 0.001468 FIRE: 33 12:32:31 -1001.151749 0.001576 FIRE: 34 12:32:31 -1001.151749 0.002258 FIRE: 35 12:32:31 -1001.151750 0.002227 FIRE: 36 12:32:31 -1001.151750 0.002164 FIRE: 37 12:32:31 -1001.151751 0.002071 FIRE: 38 12:32:31 -1001.151753 0.001948 FIRE: 39 12:32:31 -1001.151754 0.001839 FIRE: 40 12:32:31 -1001.151756 0.001727 FIRE: 41 12:32:31 -1001.151758 0.001600 FIRE: 42 12:32:31 -1001.151760 0.001444 FIRE: 43 12:32:31 -1001.151763 0.001255 FIRE: 44 12:32:31 -1001.151765 0.001030 FIRE: 45 12:32:31 -1001.151767 0.000779 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.992839 Iterations: 183 Function evaluations: 407 Current VFE: 0.9928390895724988 Energy of Supercell: -1006.0812970089232 Unrelaxed Cell Volume: 4346.8787027710305 Current Relaxed Cell Volume: 4339.400141039131 Current Relaxation Volume: 7.47856173189939 Current Cell: [[ 1.63108493e+01 0.00000000e+00 0.00000000e+00] [ 7.98710873e-05 1.63108484e+01 0.00000000e+00] [ 1.04768111e-04 -2.82499051e-05 1.63108493e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:32:40 -1001.158453 0.002559 FIRE: 1 12:32:40 -1001.158454 0.002418 FIRE: 2 12:32:40 -1001.158456 0.002145 FIRE: 3 12:32:40 -1001.158458 0.001758 FIRE: 4 12:32:40 -1001.158460 0.001286 FIRE: 5 12:32:40 -1001.158463 0.000765 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.992829 Iterations: 241 Function evaluations: 471 Current VFE: 0.9928293303930786 Energy of Supercell: -1006.0812970089232 Unrelaxed Cell Volume: 4346.8787027710305 Current Relaxed Cell Volume: 4339.393472630141 Current Relaxation Volume: 7.4852301408891435 Current Cell: [[ 1.63108381e+01 0.00000000e+00 0.00000000e+00] [ 4.29313531e-06 1.63108435e+01 0.00000000e+00] [ 2.03028085e-06 -4.35856245e-05 1.63108402e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:32:51 -1001.158463 0.000770 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.992829 Iterations: 184 Function evaluations: 388 Step Time Energy fmax FIRE: 0 12:32:59 -1001.158463 0.000770 FIRE: 1 12:32:59 -1001.158463 0.000742 FIRE: 2 12:32:59 -1001.158463 0.000687 FIRE: 3 12:32:59 -1001.158464 0.000609 FIRE: 4 12:32:59 -1001.158465 0.000510 FIRE: 5 12:32:59 -1001.158465 0.000397 FIRE: 6 12:32:59 -1001.158466 0.000353 FIRE: 7 12:32:59 -1001.158467 0.000308 FIRE: 8 12:32:59 -1001.158467 0.000249 FIRE: 9 12:32:59 -1001.158468 0.000172 FIRE: 10 12:32:59 -1001.158468 0.000180 FIRE: 11 12:32:59 -1001.158468 0.000198 FIRE: 12 12:32:59 -1001.158468 0.000194 FIRE: 13 12:32:59 -1001.158468 0.000186 FIRE: 14 12:32:59 -1001.158468 0.000175 FIRE: 15 12:32:59 -1001.158468 0.000161 FIRE: 16 12:32:59 -1001.158468 0.000143 FIRE: 17 12:32:59 -1001.158468 0.000123 FIRE: 18 12:32:59 -1001.158468 0.000101 FIRE: 19 12:32:59 -1001.158468 0.000075 FIRE: 20 12:32:59 -1001.158468 0.000054 Optimization terminated successfully. Current function value: 0.992824 Iterations: 240 Function evaluations: 511 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.9928238545080603 Vacancy Formation Energy (unrelaxed): 1.07683538378717 Unrelaxed Cell Volume: 4346.8787027710305 Relaxed Cell Volume: 4339.393472630141 Relaxation Volume: 7.4852301408891435 Relaxed Cell Vector: [16.310835273132433, 6.061040275678404e-06, 16.310836695668733, 3.2591859142127073e-06, 7.040838472320883e-07, 16.31083667288089] Unrelaxed Cell Vector: [16.320213675498966, 0.0, 16.320213675498966, 0.0, 0.0, 16.320213675498966] Relaxed Cell: [[1.63108353e+01 0.00000000e+00 0.00000000e+00] [6.06104028e-06 1.63108367e+01 0.00000000e+00] [3.25918591e-06 7.04083847e-07 1.63108367e+01]] Unrelaxed Cell: [[16.32021368 0. 0. ] [ 0. 16.32021368 0. ] [ 0. 0. 16.32021368]] Supercell Size: 5 Unrelaxed Cell: [[20.40026709 0. 0. ] [ 0. 20.40026709 0. ] [ 0. 0. 20.40026709]] Unrelaxed Cell Vector: [20.400267094373707, 0.0, 20.400267094373707, 0.0, 0.0, 20.400267094373707] Unrelaxed Cell Energy: -1965.0025332202358 Energy of Unrelaxed Cell With Vacancy: -1965.0025332202358 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:33:10 -1959.995693 0.179207 FIRE: 1 12:33:10 -1960.000473 0.172648 FIRE: 2 12:33:10 -1960.009394 0.159658 FIRE: 3 12:33:10 -1960.021257 0.140521 FIRE: 4 12:33:10 -1960.034461 0.115716 FIRE: 5 12:33:10 -1960.047233 0.086002 FIRE: 6 12:33:10 -1960.057902 0.052572 FIRE: 7 12:33:10 -1960.065230 0.029417 FIRE: 8 12:33:10 -1960.068945 0.023034 FIRE: 9 12:33:10 -1960.068789 0.051849 FIRE: 10 12:33:10 -1960.068993 0.050722 FIRE: 11 12:33:10 -1960.069385 0.048493 FIRE: 12 12:33:10 -1960.069938 0.045215 FIRE: 13 12:33:10 -1960.070611 0.040968 FIRE: 14 12:33:10 -1960.071357 0.035856 FIRE: 15 12:33:10 -1960.072125 0.030006 FIRE: 16 12:33:10 -1960.072863 0.023572 FIRE: 17 12:33:10 -1960.073588 0.015997 FIRE: 18 12:33:10 -1960.074222 0.007389 FIRE: 19 12:33:10 -1960.074677 0.004949 FIRE: 20 12:33:10 -1960.074892 0.010826 FIRE: 21 12:33:10 -1960.074889 0.018192 FIRE: 22 12:33:11 -1960.074902 0.017958 FIRE: 23 12:33:11 -1960.074929 0.017493 FIRE: 24 12:33:11 -1960.074968 0.016804 FIRE: 25 12:33:11 -1960.075016 0.015901 FIRE: 26 12:33:11 -1960.075073 0.014797 FIRE: 27 12:33:11 -1960.075134 0.013510 FIRE: 28 12:33:11 -1960.075198 0.012059 FIRE: 29 12:33:11 -1960.075269 0.010294 FIRE: 30 12:33:11 -1960.075343 0.008192 FIRE: 31 12:33:11 -1960.075414 0.005752 FIRE: 32 12:33:11 -1960.075477 0.003024 FIRE: 33 12:33:11 -1960.075525 0.002570 FIRE: 34 12:33:11 -1960.075556 0.002655 FIRE: 35 12:33:11 -1960.075573 0.004859 FIRE: 36 12:33:11 -1960.075585 0.006385 FIRE: 37 12:33:11 -1960.075601 0.006949 FIRE: 38 12:33:11 -1960.075625 0.006407 FIRE: 39 12:33:11 -1960.075648 0.004728 FIRE: 40 12:33:11 -1960.075656 0.002101 FIRE: 41 12:33:11 -1960.075658 0.002062 FIRE: 42 12:33:11 -1960.075661 0.001987 FIRE: 43 12:33:11 -1960.075665 0.001874 FIRE: 44 12:33:11 -1960.075670 0.001726 FIRE: 45 12:33:11 -1960.075675 0.001543 FIRE: 46 12:33:11 -1960.075681 0.001329 FIRE: 47 12:33:11 -1960.075685 0.001084 FIRE: 48 12:33:11 -1960.075690 0.000785 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993409 Iterations: 162 Function evaluations: 372 Current VFE: 0.9934087829531109 Energy of Supercell: -1965.0025332202358 Unrelaxed Cell Volume: 8489.997466349674 Current Relaxed Cell Volume: 8482.517237624113 Current Relaxation Volume: 7.480228725560664 Current Cell: [[2.03942734e+01 0.00000000e+00 0.00000000e+00] [1.84998773e-05 2.03942746e+01 0.00000000e+00] [2.22315374e-06 1.04696031e-04 2.03942741e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:33:23 -1960.079119 0.000670 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993409 Iterations: 191 Function evaluations: 390 Step Time Energy fmax FIRE: 0 12:33:35 -1960.079119 0.000669 FIRE: 1 12:33:36 -1960.079120 0.000637 FIRE: 2 12:33:36 -1960.079121 0.000575 FIRE: 3 12:33:36 -1960.079122 0.000489 FIRE: 4 12:33:36 -1960.079124 0.000423 FIRE: 5 12:33:36 -1960.079125 0.000398 FIRE: 6 12:33:36 -1960.079126 0.000363 FIRE: 7 12:33:36 -1960.079128 0.000384 FIRE: 8 12:33:36 -1960.079129 0.000480 FIRE: 9 12:33:36 -1960.079130 0.000494 FIRE: 10 12:33:36 -1960.079131 0.000394 FIRE: 11 12:33:36 -1960.079131 0.000163 FIRE: 12 12:33:36 -1960.079131 0.000159 FIRE: 13 12:33:36 -1960.079131 0.000150 FIRE: 14 12:33:36 -1960.079131 0.000137 FIRE: 15 12:33:36 -1960.079132 0.000121 FIRE: 16 12:33:36 -1960.079132 0.000101 FIRE: 17 12:33:36 -1960.079132 0.000078 FIRE: 18 12:33:36 -1960.079132 0.000054 FIRE: 19 12:33:36 -1960.079132 0.000042 FIRE: 20 12:33:36 -1960.079132 0.000033 Optimization terminated successfully. Current function value: 0.993397 Iterations: 220 Function evaluations: 497 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9933965766526853 Vacancy Formation Energy (unrelaxed): 1.0768353837841005 Unrelaxed Cell Volume: 8489.997466349674 Relaxed Cell Volume: 8482.517237624113 Relaxation Volume: 7.480228725560664 Relaxed Cell Vector: [20.39427178853115, 1.8413372277056538e-05, 20.394275218214165, 3.945880674008129e-06, -1.288552994621328e-06, 20.39427169442778] Unrelaxed Cell Vector: [20.400267094373707, 0.0, 20.400267094373707, 0.0, 0.0, 20.400267094373707] Relaxed Cell: [[ 2.03942718e+01 0.00000000e+00 0.00000000e+00] [ 1.84133723e-05 2.03942752e+01 0.00000000e+00] [ 3.94588067e-06 -1.28855299e-06 2.03942717e+01]] Unrelaxed Cell: [[20.40026709 0. 0. ] [ 0. 20.40026709 0. ] [ 0. 0. 20.40026709]] Supercell Size: 6 Unrelaxed Cell: [[24.48032051 0. 0. ] [ 0. 24.48032051 0. ] [ 0. 0. 24.48032051]] Unrelaxed Cell Vector: [24.48032051324845, 0.0, 24.48032051324845, 0.0, 0.0, 24.48032051324845] Unrelaxed Cell Energy: -3395.5243774037563 Energy of Unrelaxed Cell With Vacancy: -3395.5243774037563 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:33:51 -3390.517537 0.179207 FIRE: 1 12:33:51 -3390.522318 0.172648 FIRE: 2 12:33:51 -3390.531239 0.159658 FIRE: 3 12:33:51 -3390.543101 0.140521 FIRE: 4 12:33:51 -3390.556306 0.115716 FIRE: 5 12:33:51 -3390.569079 0.086003 FIRE: 6 12:33:51 -3390.579752 0.052575 FIRE: 7 12:33:51 -3390.587090 0.029430 FIRE: 8 12:33:51 -3390.590834 0.023012 FIRE: 9 12:33:52 -3390.590748 0.051859 FIRE: 10 12:33:52 -3390.590956 0.050730 FIRE: 11 12:33:52 -3390.591357 0.048498 FIRE: 12 12:33:52 -3390.591924 0.045217 FIRE: 13 12:33:52 -3390.592615 0.040965 FIRE: 14 12:33:52 -3390.593385 0.035847 FIRE: 15 12:33:52 -3390.594180 0.029994 FIRE: 16 12:33:52 -3390.594951 0.023561 FIRE: 17 12:33:52 -3390.595719 0.015995 FIRE: 18 12:33:52 -3390.596409 0.007502 FIRE: 19 12:33:52 -3390.596937 0.005437 FIRE: 20 12:33:52 -3390.597249 0.010756 FIRE: 21 12:33:52 -3390.597362 0.018231 FIRE: 22 12:33:52 -3390.597378 0.017998 FIRE: 23 12:33:52 -3390.597408 0.017536 FIRE: 24 12:33:52 -3390.597453 0.016851 FIRE: 25 12:33:52 -3390.597510 0.015954 FIRE: 26 12:33:52 -3390.597576 0.014859 FIRE: 27 12:33:52 -3390.597650 0.013583 FIRE: 28 12:33:52 -3390.597728 0.012148 FIRE: 29 12:33:52 -3390.597817 0.010408 FIRE: 30 12:33:52 -3390.597913 0.008344 FIRE: 31 12:33:52 -3390.598013 0.005962 FIRE: 32 12:33:52 -3390.598111 0.003317 FIRE: 33 12:33:52 -3390.598203 0.003014 FIRE: 34 12:33:52 -3390.598286 0.003100 FIRE: 35 12:33:52 -3390.598363 0.004408 FIRE: 36 12:33:52 -3390.598440 0.005950 FIRE: 37 12:33:52 -3390.598524 0.006477 FIRE: 38 12:33:52 -3390.598611 0.005780 FIRE: 39 12:33:52 -3390.598685 0.003795 FIRE: 40 12:33:52 -3390.598718 0.001391 FIRE: 41 12:33:52 -3390.598719 0.001347 FIRE: 42 12:33:52 -3390.598721 0.001262 FIRE: 43 12:33:52 -3390.598723 0.001139 FIRE: 44 12:33:52 -3390.598726 0.000983 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993661 Iterations: 182 Function evaluations: 397 Current VFE: 0.993661209604852 Energy of Supercell: -3395.5243774037563 Unrelaxed Cell Volume: 14670.71562185225 Current Relaxed Cell Volume: 14663.236470390148 Current Relaxation Volume: 7.479151462102891 Current Cell: [[2.44761621e+01 0.00000000e+00 0.00000000e+00] [1.97896046e-05 2.44761579e+01 0.00000000e+00] [8.68544077e-05 2.98900699e-05 2.44761593e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:34:05 -3390.600711 0.001113 FIRE: 1 12:34:05 -3390.600712 0.001048 FIRE: 2 12:34:05 -3390.600714 0.000923 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993659 Iterations: 170 Function evaluations: 369 Current VFE: 0.9936586583748976 Energy of Supercell: -3395.5243774037563 Unrelaxed Cell Volume: 14670.71562185225 Current Relaxed Cell Volume: 14663.23745597683 Current Relaxation Volume: 7.478165875420018 Current Cell: [[2.44761596e+01 0.00000000e+00 0.00000000e+00] [3.31282122e-05 2.44761599e+01 0.00000000e+00] [7.63122865e-06 2.75037329e-05 2.44761615e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:34:16 -3390.600714 0.000923 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993659 Iterations: 173 Function evaluations: 370 Step Time Energy fmax FIRE: 0 12:34:29 -3390.600714 0.000923 FIRE: 1 12:34:29 -3390.600714 0.000871 FIRE: 2 12:34:29 -3390.600716 0.000771 FIRE: 3 12:34:29 -3390.600717 0.000631 FIRE: 4 12:34:29 -3390.600719 0.000461 FIRE: 5 12:34:29 -3390.600721 0.000330 FIRE: 6 12:34:29 -3390.600722 0.000369 FIRE: 7 12:34:29 -3390.600723 0.000370 FIRE: 8 12:34:29 -3390.600724 0.000316 FIRE: 9 12:34:29 -3390.600725 0.000315 FIRE: 10 12:34:29 -3390.600726 0.000292 FIRE: 11 12:34:29 -3390.600727 0.000227 FIRE: 12 12:34:29 -3390.600728 0.000394 FIRE: 13 12:34:29 -3390.600728 0.000460 FIRE: 14 12:34:29 -3390.600728 0.000439 FIRE: 15 12:34:29 -3390.600728 0.000399 FIRE: 16 12:34:29 -3390.600728 0.000341 FIRE: 17 12:34:29 -3390.600728 0.000270 FIRE: 18 12:34:29 -3390.600729 0.000189 FIRE: 19 12:34:29 -3390.600729 0.000104 FIRE: 20 12:34:29 -3390.600729 0.000108 Optimization terminated successfully. Current function value: 0.993644 Iterations: 232 Function evaluations: 518 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.993643655552205 Vacancy Formation Energy (unrelaxed): 1.0768353837879658 Unrelaxed Cell Volume: 14670.71562185225 Relaxed Cell Volume: 14663.23745597683 Relaxation Volume: 7.478165875420018 Relaxed Cell Vector: [24.476160049027943, 2.4456694833014714e-06, 24.47615909151302, 1.1780775904220745e-05, 2.765260835992611e-07, 24.476160824170712] Unrelaxed Cell Vector: [24.48032051324845, 0.0, 24.48032051324845, 0.0, 0.0, 24.48032051324845] Relaxed Cell: [[2.44761600e+01 0.00000000e+00 0.00000000e+00] [2.44566948e-06 2.44761591e+01 0.00000000e+00] [1.17807759e-05 2.76526084e-07 2.44761608e+01]] Unrelaxed Cell: [[24.48032051 0. 0. ] [ 0. 24.48032051 0. ] [ 0. 0. 24.48032051]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.07683538378717, 1.0768353837841005, 1.0768353837879658] Formation Energy By Size: [0.9928238545080603, 0.9933965766526853, 0.993643655552205] Relaxation Volume By Size: [7.4852301408891435, 7.480228725560664, 7.478165875420018] [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: [1.07683538 1.07683538] Fitting Results: (array([1.07683538e+00, 4.02561407e-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: [0.99282385 0.99339658] Fitting Results: (array([ 0.99399747, -0.0751111 ]), 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: [7.48523014 7.48022873] Fitting Results: (array([7.47498134, 0.65592332]), 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: [1.07683538 1.07683538] Fitting Results: (array([ 1.07683538e+00, -1.14692666e-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: [0.99339658 0.99364366] Fitting Results: (array([ 0.99398305, -0.07330912]), 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: [7.48022873 7.47816588] Fitting Results: (array([7.47533229, 0.61205444]), 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: [1.07683538 1.07683538 1.07683538] Fitting Results: (array([1.07683538e+00, 8.54612380e-12]), array([8.3274666e-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: [0.99282385 0.99339658 0.99364366] Fitting Results: (array([ 0.99399113, -0.07465286]), array([1.12634277e-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: [7.48523014 7.48022873 7.47816588] Fitting Results: (array([7.47513569, 0.64476756]), array([6.6755233e-09]), 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: [1.07683538 1.07683538 1.07683538] Fitting Results: (array([ 1.07683538e+00, -7.86680867e-09, 2.73404652e-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: [0.99282385 0.99339658 0.99364366] Fitting Results: (array([ 0.9939714 , -0.06549384, -0.0317969 ]), 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: [7.48523014 7.48022873 7.47816588] Fitting Results: (array([7.47561584, 0.42179247, 0.77409116]), 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: [1.07683538 1.07683538 1.07683538] Fitting Results: (array([ 1.07683538e+00, -4.14810873e-09, 5.28492884e-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: [0.99282385 0.99339658 0.99364366] Fitting Results: (array([ 0.99397479, -0.06981868, -0.0614636 ]), 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: [7.48523014 7.48022873 7.47816588] Fitting Results: (array([7.47553326, 0.5270801 , 1.496323 ]), 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: [1.07683538 1.07683538 1.07683538] Fitting Results: (array([ 1.07683538e+00, -2.92658059e-09, 1.40916069e-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: [0.99282385 0.99339658 0.99364366] Fitting Results: (array([ 0.99397698, -0.07123932, -0.16388506]), 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: [7.48523014 7.48022873 7.47816588] Fitting Results: (array([7.47548006, 0.56166525, 3.98975959]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.0768353837808795, 1.0768353837932758], [1.0768353837863316], [1.0768353838032907], [1.0768353838003744], [1.0768353837984943]] Formation Energy Fits By Size: [[0.9939974654601601, 0.9939830496449521], [0.9939911252258415], [0.9939714024300154], [0.9939747944608216], [0.9939769798280218]] Relaxation Volume Fits By Size: [[7.474981338986518, 7.475332290061989], [7.475135691135236], [7.475615839937531], [7.475533261405396], [7.475480058935865]] [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" 1.0768353837932758 "source-unit" "eV" "source-std-uncert-value" 1.5002822692625773e-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" 4.0800534188747415 "source-unit" "angstrom" } "host-b" { "source-value" 4.0800534188747415 "source-unit" "angstrom" } "host-c" { "source-value" 4.0800534188747415 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.930005066441124 "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" 4.0800534188747415 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0800534188747415 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0800534188747415 "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" [ "Au" ] } } { "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" 0.9939830496449521 "source-unit" "eV" "source-std-uncert-value" 1.8993217329585137e-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" 4.0800534188747415 "source-unit" "angstrom" } "host-b" { "source-value" 4.0800534188747415 "source-unit" "angstrom" } "host-c" { "source-value" 4.0800534188747415 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.930005066441124 "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" 4.0800534188747415 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0800534188747415 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0800534188747415 "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" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 7.475332290061989 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0006611552658244545 } "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" 4.0800534188747415 "source-unit" "angstrom" } "host-b" { "source-value" 4.0800534188747415 "source-unit" "angstrom" } "host-c" { "source-value" 4.0800534188747415 "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" [ "Au" ] } } ]