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_000 [4.080053472518922] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.32021389 0. 0. ] [ 0. 16.32021389 0. ] [ 0. 0. 16.32021389]] Unrelaxed Cell Vector: [16.32021389007569, 0.0, 16.32021389007569, 0.0, 0.0, 16.32021389007569] Unrelaxed Cell Energy: -1006.0812970089081 Energy of Unrelaxed Cell With Vacancy: -1006.0812970089081 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:09:10 -1001.074456 0.179207 FIRE: 1 15:09:10 -1001.079237 0.172647 FIRE: 2 15:09:10 -1001.088156 0.159656 FIRE: 3 15:09:10 -1001.100014 0.140515 FIRE: 4 15:09:10 -1001.113204 0.115702 FIRE: 5 15:09:10 -1001.125945 0.085972 FIRE: 6 15:09:10 -1001.136549 0.052505 FIRE: 7 15:09:10 -1001.143749 0.029097 FIRE: 8 15:09:10 -1001.147200 0.023451 FIRE: 9 15:09:10 -1001.146565 0.052029 FIRE: 10 15:09:10 -1001.146751 0.050911 FIRE: 11 15:09:10 -1001.147109 0.048700 FIRE: 12 15:09:10 -1001.147610 0.045450 FIRE: 13 15:09:10 -1001.148217 0.041237 FIRE: 14 15:09:10 -1001.148884 0.036163 FIRE: 15 15:09:10 -1001.149559 0.030351 FIRE: 16 15:09:10 -1001.150195 0.023947 FIRE: 17 15:09:10 -1001.150796 0.016384 FIRE: 18 15:09:10 -1001.151280 0.007744 FIRE: 19 15:09:10 -1001.151555 0.003868 FIRE: 20 15:09:10 -1001.151557 0.010521 FIRE: 21 15:09:10 -1001.151561 0.010403 FIRE: 22 15:09:10 -1001.151569 0.010166 FIRE: 23 15:09:10 -1001.151580 0.009815 FIRE: 24 15:09:10 -1001.151594 0.009354 FIRE: 25 15:09:10 -1001.151611 0.008789 FIRE: 26 15:09:10 -1001.151629 0.008127 FIRE: 27 15:09:10 -1001.151648 0.007377 FIRE: 28 15:09:10 -1001.151669 0.006457 FIRE: 29 15:09:10 -1001.151691 0.005348 FIRE: 30 15:09:10 -1001.151712 0.004041 FIRE: 31 15:09:11 -1001.151730 0.002540 FIRE: 32 15:09:11 -1001.151743 0.001468 FIRE: 33 15:09:11 -1001.151749 0.001576 FIRE: 34 15:09:11 -1001.151749 0.002258 FIRE: 35 15:09:11 -1001.151749 0.002227 FIRE: 36 15:09:11 -1001.151750 0.002164 FIRE: 37 15:09:11 -1001.151751 0.002071 FIRE: 38 15:09:11 -1001.151753 0.001948 FIRE: 39 15:09:11 -1001.151754 0.001839 FIRE: 40 15:09:11 -1001.151756 0.001727 FIRE: 41 15:09:11 -1001.151758 0.001600 FIRE: 42 15:09:11 -1001.151760 0.001444 FIRE: 43 15:09:11 -1001.151762 0.001255 FIRE: 44 15:09:11 -1001.151765 0.001030 FIRE: 45 15:09:11 -1001.151767 0.000779 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.992839 Iterations: 281 Function evaluations: 537 Current VFE: 0.9928390709916357 Energy of Supercell: -1006.0812970089081 Unrelaxed Cell Volume: 4346.878874228167 Current Relaxed Cell Volume: 4339.399760176746 Current Relaxation Volume: 7.4791140514207655 Current Cell: [[1.63108483e+01 0.00000000e+00 0.00000000e+00] [7.13935487e-05 1.63108488e+01 0.00000000e+00] [4.07104160e-05 5.05882068e-05 1.63108484e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:09:25 -1001.158453 0.002556 FIRE: 1 15:09:25 -1001.158454 0.002415 FIRE: 2 15:09:25 -1001.158456 0.002142 FIRE: 3 15:09:25 -1001.158458 0.001756 FIRE: 4 15:09:25 -1001.158460 0.001284 FIRE: 5 15:09:25 -1001.158463 0.000764 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.992829 Iterations: 315 Function evaluations: 570 Current VFE: 0.9928293381030926 Energy of Supercell: -1006.0812970089081 Unrelaxed Cell Volume: 4346.878874228167 Current Relaxed Cell Volume: 4339.393582637187 Current Relaxation Volume: 7.485291590979614 Current Cell: [[1.63108378e+01 0.00000000e+00 0.00000000e+00] [1.42640341e-05 1.63108443e+01 0.00000000e+00] [6.54657954e-05 3.27693576e-05 1.63108401e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:09:40 -1001.158463 0.000768 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.992829 Iterations: 288 Function evaluations: 534 Step Time Energy fmax FIRE: 0 15:09:54 -1001.158463 0.000768 FIRE: 1 15:09:54 -1001.158463 0.000740 FIRE: 2 15:09:54 -1001.158463 0.000686 FIRE: 3 15:09:54 -1001.158464 0.000608 FIRE: 4 15:09:54 -1001.158465 0.000510 FIRE: 5 15:09:54 -1001.158465 0.000396 FIRE: 6 15:09:54 -1001.158466 0.000352 FIRE: 7 15:09:54 -1001.158467 0.000308 FIRE: 8 15:09:54 -1001.158467 0.000249 FIRE: 9 15:09:54 -1001.158468 0.000172 FIRE: 10 15:09:54 -1001.158468 0.000180 FIRE: 11 15:09:54 -1001.158468 0.000198 FIRE: 12 15:09:54 -1001.158468 0.000194 FIRE: 13 15:09:54 -1001.158468 0.000186 FIRE: 14 15:09:54 -1001.158468 0.000175 FIRE: 15 15:09:54 -1001.158468 0.000161 FIRE: 16 15:09:54 -1001.158468 0.000143 FIRE: 17 15:09:54 -1001.158468 0.000123 FIRE: 18 15:09:54 -1001.158468 0.000101 FIRE: 19 15:09:54 -1001.158468 0.000075 FIRE: 20 15:09:54 -1001.158468 0.000054 Optimization terminated successfully. Current function value: 0.992824 Iterations: 283 Function evaluations: 580 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.9928238557846498 Vacancy Formation Energy (unrelaxed): 1.0768356390573217 Unrelaxed Cell Volume: 4346.878874228167 Relaxed Cell Volume: 4339.393582637187 Relaxation Volume: 7.485291590979614 Relaxed Cell Vector: [16.310835416725197, 2.49588018611602e-05, 16.310837287322634, 1.4648881932957706e-06, 4.420045883983367e-06, 16.310836353763698] Unrelaxed Cell Vector: [16.32021389007569, 0.0, 16.32021389007569, 0.0, 0.0, 16.32021389007569] Relaxed Cell: [[1.63108354e+01 0.00000000e+00 0.00000000e+00] [2.49588019e-05 1.63108373e+01 0.00000000e+00] [1.46488819e-06 4.42004588e-06 1.63108364e+01]] Unrelaxed Cell: [[16.32021389 0. 0. ] [ 0. 16.32021389 0. ] [ 0. 0. 16.32021389]] Supercell Size: 5 Unrelaxed Cell: [[20.40026736 0. 0. ] [ 0. 20.40026736 0. ] [ 0. 0. 20.40026736]] Unrelaxed Cell Vector: [20.40026736259461, 0.0, 20.40026736259461, 0.0, 0.0, 20.40026736259461] Unrelaxed Cell Energy: -1965.0025332208895 Energy of Unrelaxed Cell With Vacancy: -1965.0025332208895 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:10:09 -1959.995693 0.179207 FIRE: 1 15:10:09 -1960.000473 0.172648 FIRE: 2 15:10:09 -1960.009394 0.159658 FIRE: 3 15:10:09 -1960.021256 0.140521 FIRE: 4 15:10:09 -1960.034461 0.115716 FIRE: 5 15:10:09 -1960.047233 0.086002 FIRE: 6 15:10:09 -1960.057902 0.052572 FIRE: 7 15:10:09 -1960.065230 0.029417 FIRE: 8 15:10:09 -1960.068945 0.023034 FIRE: 9 15:10:09 -1960.068789 0.051849 FIRE: 10 15:10:09 -1960.068992 0.050722 FIRE: 11 15:10:09 -1960.069385 0.048493 FIRE: 12 15:10:10 -1960.069937 0.045215 FIRE: 13 15:10:10 -1960.070611 0.040968 FIRE: 14 15:10:10 -1960.071357 0.035856 FIRE: 15 15:10:10 -1960.072125 0.030006 FIRE: 16 15:10:10 -1960.072862 0.023572 FIRE: 17 15:10:10 -1960.073588 0.015997 FIRE: 18 15:10:10 -1960.074221 0.007389 FIRE: 19 15:10:10 -1960.074676 0.004949 FIRE: 20 15:10:10 -1960.074892 0.010826 FIRE: 21 15:10:10 -1960.074888 0.018192 FIRE: 22 15:10:10 -1960.074902 0.017958 FIRE: 23 15:10:10 -1960.074929 0.017493 FIRE: 24 15:10:10 -1960.074967 0.016804 FIRE: 25 15:10:10 -1960.075016 0.015901 FIRE: 26 15:10:10 -1960.075072 0.014797 FIRE: 27 15:10:10 -1960.075134 0.013510 FIRE: 28 15:10:10 -1960.075198 0.012059 FIRE: 29 15:10:10 -1960.075269 0.010294 FIRE: 30 15:10:10 -1960.075342 0.008192 FIRE: 31 15:10:10 -1960.075414 0.005752 FIRE: 32 15:10:10 -1960.075477 0.003024 FIRE: 33 15:10:10 -1960.075525 0.002570 FIRE: 34 15:10:10 -1960.075556 0.002655 FIRE: 35 15:10:10 -1960.075573 0.004859 FIRE: 36 15:10:10 -1960.075585 0.006385 FIRE: 37 15:10:10 -1960.075601 0.006949 FIRE: 38 15:10:10 -1960.075624 0.006407 FIRE: 39 15:10:10 -1960.075648 0.004728 FIRE: 40 15:10:10 -1960.075656 0.002101 FIRE: 41 15:10:10 -1960.075658 0.002062 FIRE: 42 15:10:10 -1960.075661 0.001987 FIRE: 43 15:10:10 -1960.075665 0.001874 FIRE: 44 15:10:10 -1960.075670 0.001726 FIRE: 45 15:10:10 -1960.075675 0.001543 FIRE: 46 15:10:10 -1960.075680 0.001329 FIRE: 47 15:10:10 -1960.075685 0.001084 FIRE: 48 15:10:10 -1960.075690 0.000785 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993409 Iterations: 179 Function evaluations: 403 Current VFE: 0.9934087836663821 Energy of Supercell: -1965.0025332208895 Unrelaxed Cell Volume: 8489.997801226895 Current Relaxed Cell Volume: 8482.517466970668 Current Relaxation Volume: 7.480334256226342 Current Cell: [[2.03942749e+01 0.00000000e+00 0.00000000e+00] [2.22235199e-06 2.03942747e+01 0.00000000e+00] [1.04700976e-04 1.84847067e-05 2.03942730e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:10:23 -1960.079119 0.000670 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993409 Iterations: 172 Function evaluations: 377 Step Time Energy fmax FIRE: 0 15:10:35 -1960.079119 0.000669 FIRE: 1 15:10:35 -1960.079120 0.000637 FIRE: 2 15:10:35 -1960.079121 0.000575 FIRE: 3 15:10:35 -1960.079122 0.000489 FIRE: 4 15:10:35 -1960.079124 0.000423 FIRE: 5 15:10:35 -1960.079125 0.000398 FIRE: 6 15:10:35 -1960.079126 0.000363 FIRE: 7 15:10:35 -1960.079128 0.000384 FIRE: 8 15:10:35 -1960.079129 0.000480 FIRE: 9 15:10:35 -1960.079130 0.000494 FIRE: 10 15:10:35 -1960.079131 0.000394 FIRE: 11 15:10:35 -1960.079131 0.000163 FIRE: 12 15:10:35 -1960.079131 0.000159 FIRE: 13 15:10:35 -1960.079131 0.000150 FIRE: 14 15:10:35 -1960.079131 0.000137 FIRE: 15 15:10:35 -1960.079132 0.000121 FIRE: 16 15:10:35 -1960.079132 0.000101 FIRE: 17 15:10:35 -1960.079132 0.000078 FIRE: 18 15:10:35 -1960.079132 0.000054 FIRE: 19 15:10:35 -1960.079132 0.000042 FIRE: 20 15:10:35 -1960.079132 0.000033 Optimization terminated successfully. Current function value: 0.993397 Iterations: 284 Function evaluations: 578 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9933965763871129 Vacancy Formation Energy (unrelaxed): 1.0768356390533427 Unrelaxed Cell Volume: 8489.997801226895 Relaxed Cell Volume: 8482.517466970668 Relaxation Volume: 7.480334256226342 Relaxed Cell Vector: [20.394271828181925, 4.419720840109987e-06, 20.394272839249844, -5.546287196993345e-07, 2.7127867207448306e-06, 20.394273538977743] Unrelaxed Cell Vector: [20.40026736259461, 0.0, 20.40026736259461, 0.0, 0.0, 20.40026736259461] Relaxed Cell: [[ 2.03942718e+01 0.00000000e+00 0.00000000e+00] [ 4.41972084e-06 2.03942728e+01 0.00000000e+00] [-5.54628720e-07 2.71278672e-06 2.03942735e+01]] Unrelaxed Cell: [[20.40026736 0. 0. ] [ 0. 20.40026736 0. ] [ 0. 0. 20.40026736]] Supercell Size: 6 Unrelaxed Cell: [[24.48032084 0. 0. ] [ 0. 24.48032084 0. ] [ 0. 0. 24.48032084]] Unrelaxed Cell Vector: [24.48032083511353, 0.0, 24.48032083511353, 0.0, 0.0, 24.48032083511353] Unrelaxed Cell Energy: -3395.5243774048768 Energy of Unrelaxed Cell With Vacancy: -3395.5243774048768 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:10:53 -3390.517537 0.179207 FIRE: 1 15:10:53 -3390.522317 0.172648 FIRE: 2 15:10:53 -3390.531238 0.159658 FIRE: 3 15:10:53 -3390.543101 0.140521 FIRE: 4 15:10:53 -3390.556306 0.115716 FIRE: 5 15:10:53 -3390.569079 0.086003 FIRE: 6 15:10:53 -3390.579752 0.052575 FIRE: 7 15:10:53 -3390.587090 0.029430 FIRE: 8 15:10:53 -3390.590834 0.023012 FIRE: 9 15:10:53 -3390.590747 0.051859 FIRE: 10 15:10:53 -3390.590956 0.050730 FIRE: 11 15:10:53 -3390.591357 0.048498 FIRE: 12 15:10:53 -3390.591923 0.045217 FIRE: 13 15:10:54 -3390.592615 0.040965 FIRE: 14 15:10:54 -3390.593384 0.035847 FIRE: 15 15:10:54 -3390.594180 0.029994 FIRE: 16 15:10:54 -3390.594950 0.023561 FIRE: 17 15:10:54 -3390.595718 0.015995 FIRE: 18 15:10:54 -3390.596408 0.007502 FIRE: 19 15:10:54 -3390.596937 0.005437 FIRE: 20 15:10:54 -3390.597249 0.010756 FIRE: 21 15:10:54 -3390.597362 0.018231 FIRE: 22 15:10:54 -3390.597377 0.017998 FIRE: 23 15:10:54 -3390.597408 0.017536 FIRE: 24 15:10:54 -3390.597453 0.016851 FIRE: 25 15:10:54 -3390.597510 0.015954 FIRE: 26 15:10:54 -3390.597576 0.014859 FIRE: 27 15:10:54 -3390.597650 0.013583 FIRE: 28 15:10:54 -3390.597728 0.012148 FIRE: 29 15:10:54 -3390.597816 0.010408 FIRE: 30 15:10:54 -3390.597913 0.008344 FIRE: 31 15:10:54 -3390.598012 0.005962 FIRE: 32 15:10:54 -3390.598111 0.003317 FIRE: 33 15:10:54 -3390.598203 0.003014 FIRE: 34 15:10:54 -3390.598286 0.003100 FIRE: 35 15:10:54 -3390.598363 0.004408 FIRE: 36 15:10:54 -3390.598440 0.005950 FIRE: 37 15:10:54 -3390.598523 0.006477 FIRE: 38 15:10:54 -3390.598610 0.005780 FIRE: 39 15:10:54 -3390.598685 0.003795 FIRE: 40 15:10:54 -3390.598718 0.001391 FIRE: 41 15:10:54 -3390.598719 0.001347 FIRE: 42 15:10:54 -3390.598721 0.001262 FIRE: 43 15:10:54 -3390.598723 0.001139 FIRE: 44 15:10:54 -3390.598726 0.000983 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993661 Iterations: 256 Function evaluations: 503 Current VFE: 0.9936612025162503 Energy of Supercell: -3395.5243774048768 Unrelaxed Cell Volume: 14670.71620052006 Current Relaxed Cell Volume: 14663.236349224191 Current Relaxation Volume: 7.479851295869594 Current Cell: [[2.44761565e+01 0.00000000e+00 0.00000000e+00] [5.23480998e-05 2.44761628e+01 0.00000000e+00] [4.94425208e-05 3.29173693e-05 2.44761598e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:11:13 -3390.600711 0.001113 FIRE: 1 15:11:13 -3390.600712 0.001048 FIRE: 2 15:11:13 -3390.600714 0.000923 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993659 Iterations: 239 Function evaluations: 464 Current VFE: 0.9936586532903675 Energy of Supercell: -3395.5243774048768 Unrelaxed Cell Volume: 14670.71620052006 Current Relaxed Cell Volume: 14663.236900181411 Current Relaxation Volume: 7.479300338649409 Current Cell: [[ 2.44761593e+01 0.00000000e+00 0.00000000e+00] [-1.84650752e-08 2.44761621e+01 0.00000000e+00] [ 2.18319500e-07 1.68320855e-06 2.44761587e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:11:29 -3390.600714 0.000923 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993659 Iterations: 127 Function evaluations: 299 Step Time Energy fmax FIRE: 0 15:11:40 -3390.600714 0.000923 FIRE: 1 15:11:40 -3390.600714 0.000871 FIRE: 2 15:11:40 -3390.600716 0.000771 FIRE: 3 15:11:40 -3390.600717 0.000631 FIRE: 4 15:11:40 -3390.600719 0.000461 FIRE: 5 15:11:40 -3390.600721 0.000330 FIRE: 6 15:11:40 -3390.600722 0.000369 FIRE: 7 15:11:40 -3390.600723 0.000369 FIRE: 8 15:11:40 -3390.600724 0.000316 FIRE: 9 15:11:40 -3390.600725 0.000315 FIRE: 10 15:11:40 -3390.600726 0.000292 FIRE: 11 15:11:41 -3390.600727 0.000227 FIRE: 12 15:11:41 -3390.600728 0.000394 FIRE: 13 15:11:41 -3390.600728 0.000460 FIRE: 14 15:11:41 -3390.600728 0.000439 FIRE: 15 15:11:41 -3390.600728 0.000399 FIRE: 16 15:11:41 -3390.600728 0.000341 FIRE: 17 15:11:41 -3390.600728 0.000270 FIRE: 18 15:11:41 -3390.600729 0.000188 FIRE: 19 15:11:41 -3390.600729 0.000104 FIRE: 20 15:11:41 -3390.600729 0.000108 Optimization terminated successfully. Current function value: 0.993644 Iterations: 167 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9936436563307325 Vacancy Formation Energy (unrelaxed): 1.0768356390585723 Unrelaxed Cell Volume: 14670.71620052006 Relaxed Cell Volume: 14663.236900181411 Relaxation Volume: 7.479300338649409 Relaxed Cell Vector: [24.47615989228429, -1.8864322246571145e-08, 24.47616082072516, 2.2029693909267495e-07, 1.7189813108855883e-06, 24.476159405990757] Unrelaxed Cell Vector: [24.48032083511353, 0.0, 24.48032083511353, 0.0, 0.0, 24.48032083511353] Relaxed Cell: [[ 2.44761599e+01 0.00000000e+00 0.00000000e+00] [-1.88643222e-08 2.44761608e+01 0.00000000e+00] [ 2.20296939e-07 1.71898131e-06 2.44761594e+01]] Unrelaxed Cell: [[24.48032084 0. 0. ] [ 0. 24.48032084 0. ] [ 0. 0. 24.48032084]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0768356390573217, 1.0768356390533427, 1.0768356390585723] Formation Energy By Size: [0.9928238557846498, 0.9933965763871129, 0.9936436563307325] Relaxation Volume By Size: [7.485291590979614, 7.480334256226342, 7.479300338649409] [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: [1.07683564 1.07683564] Fitting Results: (array([1.07683564e+00, 5.21867844e-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: [0.99282386 0.99339658] Fitting Results: (array([ 0.99399746, -0.0751109 ]), 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: [7.48529159 7.48033426] Fitting Results: (array([7.47513312, 0.65014226]), 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: [1.07683564 1.07683564] Fitting Results: (array([ 1.07683564e+00, -1.55165854e-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, -0.07330943]), 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: [7.48033426 7.47930034] Fitting Results: (array([7.47788012, 0.30676675]), 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: [1.07683564 1.07683564 1.07683564] Fitting Results: (array([ 1.07683564e+00, -5.41166632e-12]), array([1.49137734e-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: [0.99282386 0.99339658 0.99364366] Fitting Results: (array([ 0.99399113, -0.07465279]), array([1.12570275e-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: [7.48529159 7.48033426 7.47930034] Fitting Results: (array([7.47634128, 0.56282258]), array([4.0898819e-07]), 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: [1.07683564 1.07683564 1.07683564] Fitting Results: (array([ 1.07683564e+00, -1.05446069e-08, 3.65883834e-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: [0.99282386 0.99339658 0.99364366] Fitting Results: (array([ 0.99397141, -0.06549637, -0.03178786]), 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: [7.48529159 7.48033426 7.47930034] Fitting Results: (array([ 7.48009956, -1.1824733 , 6.05905415]), 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: [1.07683564 1.07683564 1.07683564] Fitting Results: (array([ 1.07683564e+00, -5.56805591e-09, 7.07255714e-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: [0.99282386 0.99339658 0.99364366] Fitting Results: (array([ 0.9939748 , -0.06981998, -0.06144613]), 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: [7.48529159 7.48033426 7.47930034] Fitting Results: (array([ 7.47945319, -0.35835403, 11.71218916]), 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: [1.07683564 1.07683564 1.07683564] Fitting Results: (array([ 1.07683564e+00, -3.93334562e-09, 1.88580959e-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: [0.99282386 0.99339658 0.99364366] Fitting Results: (array([ 0.99397698, -0.07124021, -0.16383849]), 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: [7.48529159 7.48033426 7.47930034] Fitting Results: (array([ 7.47903676, -0.0876452 , 31.22909894]), 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: [[1.0768356390491671, 1.076835639065756], [1.0768356390564633], [1.0768356390791585], [1.0768356390752556], [1.07683563907274]] Formation Energy Fits By Size: [[0.9939974635765816, 0.9939830518576828], [0.993991125143865], [0.9939714079523467], [0.9939747990192945], [0.993976983765514]] Relaxation Volume Fits By Size: [[7.475133118124546, 7.47788012219758], [7.476341280774102], [7.4800995559519485], [7.479453187896752], [7.4790367554914825]] [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" 1.076835639065756 "source-unit" "eV" "source-std-uncert-value" 1.499695963503344e-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" 4.080053472518922 "source-unit" "angstrom" } "host-b" { "source-value" 4.080053472518922 "source-unit" "angstrom" } "host-c" { "source-value" 4.080053472518922 "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" 3.9300050664411184 "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" 4.080053472518922 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080053472518922 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080053472518922 "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" 0.9939830518576828 "source-unit" "eV" "source-std-uncert-value" 1.8986556553760968e-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" 4.080053472518922 "source-unit" "angstrom" } "host-b" { "source-value" 4.080053472518922 "source-unit" "angstrom" } "host-c" { "source-value" 4.080053472518922 "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" 3.9300050664411184 "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" 4.080053472518922 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080053472518922 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080053472518922 "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" 7.47788012219758 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002220018758370989 } "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" 4.080053472518922 "source-unit" "angstrom" } "host-b" { "source-value" 4.080053472518922 "source-unit" "angstrom" } "host-c" { "source-value" 4.080053472518922 "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" ] } } ]