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: Fe bcc model_Fe_PF_chiesa_quinticsplines__MO_140444321607_001 [2.86650456488] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.33252282 0. 0. ] [ 0. 14.33252282 0. ] [ 0. 0. 14.33252282]] Unrelaxed Cell Vector: [14.3325228244, 0.0, 14.3325228244, 0.0, 0.0, 14.3325228244] Unrelaxed Cell Energy: -3470.90362533 Energy of Unrelaxed Cell With Vacancy: -3470.90362533 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:56:58 -3454.961311 0.3003 FIRE: 1 21:56:58 -3454.972717 0.2790 FIRE: 2 21:56:58 -3454.992776 0.2381 FIRE: 3 21:56:58 -3455.016841 0.1924 FIRE: 4 21:56:58 -3455.039781 0.1408 FIRE: 5 21:56:58 -3455.057463 0.0839 FIRE: 6 21:56:58 -3455.067767 0.0695 FIRE: 7 21:56:58 -3455.070820 0.0644 FIRE: 8 21:56:58 -3455.071035 0.0625 FIRE: 9 21:56:58 -3455.071445 0.0588 FIRE: 10 21:56:58 -3455.072010 0.0534 FIRE: 11 21:56:58 -3455.072676 0.0466 FIRE: 12 21:56:58 -3455.073383 0.0384 FIRE: 13 21:56:58 -3455.074071 0.0306 FIRE: 14 21:56:58 -3455.074683 0.0242 FIRE: 15 21:56:58 -3455.075226 0.0168 FIRE: 16 21:56:58 -3455.075629 0.0126 FIRE: 17 21:56:58 -3455.075849 0.0118 FIRE: 18 21:56:58 -3455.075893 0.0193 FIRE: 19 21:56:58 -3455.075905 0.0190 FIRE: 20 21:56:58 -3455.075928 0.0183 FIRE: 21 21:56:58 -3455.075960 0.0174 FIRE: 22 21:56:58 -3455.075999 0.0161 FIRE: 23 21:56:58 -3455.076044 0.0146 FIRE: 24 21:56:58 -3455.076092 0.0128 FIRE: 25 21:56:58 -3455.076140 0.0108 FIRE: 26 21:56:58 -3455.076189 0.0085 FIRE: 27 21:56:59 -3455.076237 0.0069 FIRE: 28 21:56:59 -3455.076278 0.0057 FIRE: 29 21:56:59 -3455.076308 0.0043 FIRE: 30 21:56:59 -3455.076324 0.0055 FIRE: 31 21:56:59 -3455.076331 0.0066 FIRE: 32 21:56:59 -3455.076332 0.0065 FIRE: 33 21:56:59 -3455.076334 0.0064 FIRE: 34 21:56:59 -3455.076337 0.0062 FIRE: 35 21:56:59 -3455.076342 0.0060 FIRE: 36 21:56:59 -3455.076346 0.0057 FIRE: 37 21:56:59 -3455.076352 0.0053 FIRE: 38 21:56:59 -3455.076357 0.0049 FIRE: 39 21:56:59 -3455.076363 0.0044 FIRE: 40 21:56:59 -3455.076369 0.0039 FIRE: 41 21:56:59 -3455.076375 0.0032 FIRE: 42 21:56:59 -3455.076381 0.0024 FIRE: 43 21:56:59 -3455.076385 0.0016 FIRE: 44 21:56:59 -3455.076388 0.0018 FIRE: 45 21:56:59 -3455.076391 0.0024 FIRE: 46 21:56:59 -3455.076393 0.0026 FIRE: 47 21:56:59 -3455.076396 0.0025 FIRE: 48 21:56:59 -3455.076399 0.0020 FIRE: 49 21:56:59 -3455.076401 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.943109 Iterations: 375 Function evaluations: 694 Current VFE: 1.94310886928 Energy of Supercell: -3470.90362533 Unrelaxed Cell Volume: 2944.20418828 Current Relaxed Cell Volume: 2942.54911697 Current Relaxation Volume: 1.65507130742 Current Cell: [[1.43298382e+01 0.00000000e+00 0.00000000e+00] [3.51721014e-08 1.43298352e+01 0.00000000e+00] [2.23906336e-06 1.93883807e-07 1.43298367e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:16 -3455.076902 0.0015 FIRE: 1 21:57:16 -3455.076903 0.0013 FIRE: 2 21:57:16 -3455.076903 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.943107 Iterations: 119 Function evaluations: 293 Current VFE: 1.94310733311 Energy of Supercell: -3470.90362533 Unrelaxed Cell Volume: 2944.20418828 Current Relaxed Cell Volume: 2942.54830374 Current Relaxation Volume: 1.6558845417 Current Cell: [[1.43298363e+01 0.00000000e+00 0.00000000e+00] [3.38531501e-08 1.43298359e+01 0.00000000e+00] [2.30436953e-06 1.99538765e-07 1.43298338e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:23 -3455.076903 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.943107 Iterations: 107 Function evaluations: 286 Step Time Energy fmax FIRE: 0 21:57:29 -3455.076903 0.0010 FIRE: 1 21:57:29 -3455.076904 0.0009 FIRE: 2 21:57:29 -3455.076904 0.0007 FIRE: 3 21:57:29 -3455.076905 0.0004 FIRE: 4 21:57:29 -3455.076905 0.0002 FIRE: 5 21:57:29 -3455.076905 0.0004 FIRE: 6 21:57:30 -3455.076905 0.0004 FIRE: 7 21:57:30 -3455.076905 0.0003 FIRE: 8 21:57:30 -3455.076905 0.0003 FIRE: 9 21:57:30 -3455.076905 0.0003 FIRE: 10 21:57:30 -3455.076905 0.0002 FIRE: 11 21:57:30 -3455.076905 0.0002 FIRE: 12 21:57:30 -3455.076905 0.0001 FIRE: 13 21:57:30 -3455.076905 0.0001 FIRE: 14 21:57:30 -3455.076905 0.0001 FIRE: 15 21:57:30 -3455.076905 0.0001 FIRE: 16 21:57:30 -3455.076905 0.0001 FIRE: 17 21:57:30 -3455.076905 0.0001 FIRE: 18 21:57:30 -3455.076905 0.0001 FIRE: 19 21:57:30 -3455.076905 0.0001 Optimization terminated successfully. Current function value: 1.943106 Iterations: 172 Function evaluations: 413 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.94310585614 Vacancy Formation Energy (unrelaxed): 2.05869972146 Unrelaxed Cell Volume: 2944.20418828 Relaxed Cell Volume: 2942.54830374 Relaxation Volume: 1.6558845417 Relaxed Cell Vector: [14.329832929851943, 3.4188135412378085e-08, 14.329832927220536, 2.3454446380206333e-06, 2.0437172532351469e-07, 14.329833415833225] Unrelaxed Cell Vector: [14.3325228244, 0.0, 14.3325228244, 0.0, 0.0, 14.3325228244] Relaxed Cell: [[1.43298329e+01 0.00000000e+00 0.00000000e+00] [3.41881354e-08 1.43298329e+01 0.00000000e+00] [2.34544464e-06 2.04371725e-07 1.43298334e+01]] Unrelaxed Cell: [[14.33252282 0. 0. ] [ 0. 14.33252282 0. ] [ 0. 0. 14.33252282]] Supercell Size: 6 Unrelaxed Cell: [[17.19902739 0. 0. ] [ 0. 17.19902739 0. ] [ 0. 0. 17.19902739]] Unrelaxed Cell Vector: [17.19902738928, 0.0, 17.19902738928, 0.0, 0.0, 17.19902738928] Unrelaxed Cell Energy: -5997.72146458 Energy of Unrelaxed Cell With Vacancy: -5997.72146458 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:40 -5981.779150 0.3003 FIRE: 1 21:57:40 -5981.790556 0.2790 FIRE: 2 21:57:40 -5981.810615 0.2381 FIRE: 3 21:57:40 -5981.834680 0.1924 FIRE: 4 21:57:40 -5981.857621 0.1408 FIRE: 5 21:57:40 -5981.875305 0.0839 FIRE: 6 21:57:40 -5981.885617 0.0695 FIRE: 7 21:57:40 -5981.888680 0.0643 FIRE: 8 21:57:40 -5981.888895 0.0625 FIRE: 9 21:57:40 -5981.889303 0.0588 FIRE: 10 21:57:40 -5981.889867 0.0534 FIRE: 11 21:57:40 -5981.890532 0.0465 FIRE: 12 21:57:40 -5981.891239 0.0383 FIRE: 13 21:57:40 -5981.891925 0.0307 FIRE: 14 21:57:40 -5981.892539 0.0243 FIRE: 15 21:57:40 -5981.893084 0.0169 FIRE: 16 21:57:40 -5981.893498 0.0131 FIRE: 17 21:57:40 -5981.893739 0.0118 FIRE: 18 21:57:40 -5981.893820 0.0193 FIRE: 19 21:57:40 -5981.893833 0.0190 FIRE: 20 21:57:40 -5981.893858 0.0183 FIRE: 21 21:57:41 -5981.893894 0.0173 FIRE: 22 21:57:41 -5981.893939 0.0160 FIRE: 23 21:57:41 -5981.893990 0.0145 FIRE: 24 21:57:41 -5981.894044 0.0127 FIRE: 25 21:57:41 -5981.894100 0.0107 FIRE: 26 21:57:41 -5981.894159 0.0084 FIRE: 27 21:57:41 -5981.894218 0.0070 FIRE: 28 21:57:41 -5981.894273 0.0059 FIRE: 29 21:57:41 -5981.894320 0.0049 FIRE: 30 21:57:41 -5981.894356 0.0060 FIRE: 31 21:57:41 -5981.894383 0.0071 FIRE: 32 21:57:41 -5981.894408 0.0076 FIRE: 33 21:57:41 -5981.894435 0.0074 FIRE: 34 21:57:41 -5981.894466 0.0063 FIRE: 35 21:57:41 -5981.894495 0.0041 FIRE: 36 21:57:41 -5981.894510 0.0047 FIRE: 37 21:57:41 -5981.894512 0.0046 FIRE: 38 21:57:41 -5981.894514 0.0043 FIRE: 39 21:57:41 -5981.894518 0.0038 FIRE: 40 21:57:41 -5981.894522 0.0033 FIRE: 41 21:57:41 -5981.894526 0.0027 FIRE: 42 21:57:41 -5981.894530 0.0020 FIRE: 43 21:57:41 -5981.894533 0.0013 FIRE: 44 21:57:41 -5981.894536 0.0011 FIRE: 45 21:57:41 -5981.894537 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.943022 Iterations: 264 Function evaluations: 516 Current VFE: 1.94302222427 Energy of Supercell: -5997.72146458 Unrelaxed Cell Volume: 5087.58483735 Current Relaxed Cell Volume: 5085.92988677 Current Relaxation Volume: 1.65495057123 Current Cell: [[ 1.71971640e+01 0.00000000e+00 0.00000000e+00] [-8.73738461e-07 1.71971614e+01 0.00000000e+00] [ 1.13405982e-06 2.83995009e-06 1.71971615e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:59 -5981.894828 0.0012 FIRE: 1 21:57:59 -5981.894828 0.0010 FIRE: 2 21:57:59 -5981.894829 0.0007 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.943021 Iterations: 128 Function evaluations: 303 Current VFE: 1.9430212439 Energy of Supercell: -5997.72146458 Unrelaxed Cell Volume: 5087.58483735 Current Relaxed Cell Volume: 5085.92883786 Current Relaxation Volume: 1.65599948916 Current Cell: [[ 1.71971605e+01 0.00000000e+00 0.00000000e+00] [-8.64366803e-07 1.71971606e+01 0.00000000e+00] [ 1.12495930e-06 2.91341762e-06 1.71971622e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:10 -5981.894829 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.943021 Iterations: 135 Function evaluations: 315 Step Time Energy fmax FIRE: 0 21:58:20 -5981.894829 0.0007 FIRE: 1 21:58:20 -5981.894829 0.0006 FIRE: 2 21:58:20 -5981.894829 0.0004 FIRE: 3 21:58:20 -5981.894830 0.0003 FIRE: 4 21:58:20 -5981.894830 0.0004 FIRE: 5 21:58:20 -5981.894830 0.0005 FIRE: 6 21:58:20 -5981.894830 0.0004 FIRE: 7 21:58:20 -5981.894831 0.0003 FIRE: 8 21:58:20 -5981.894831 0.0002 FIRE: 9 21:58:20 -5981.894831 0.0002 FIRE: 10 21:58:20 -5981.894831 0.0002 FIRE: 11 21:58:20 -5981.894831 0.0001 FIRE: 12 21:58:20 -5981.894831 0.0001 FIRE: 13 21:58:20 -5981.894831 0.0001 FIRE: 14 21:58:20 -5981.894831 0.0001 FIRE: 15 21:58:20 -5981.894831 0.0001 FIRE: 16 21:58:20 -5981.894831 0.0001 FIRE: 17 21:58:20 -5981.894831 0.0000 FIRE: 18 21:58:20 -5981.894831 0.0001 FIRE: 19 21:58:20 -5981.894831 0.0000 Optimization terminated successfully. Current function value: 1.943019 Iterations: 173 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.94301921277 Vacancy Formation Energy (unrelaxed): 2.05869972144 Unrelaxed Cell Volume: 5087.58483735 Relaxed Cell Volume: 5085.92883786 Relaxation Volume: 1.65599948916 Relaxed Cell Vector: [17.197160315005306, -8.641106230794678e-07, 17.197161162394146, 1.1221789634915271e-06, 3.005494362360194e-06, 17.197161476403856] Unrelaxed Cell Vector: [17.19902738928, 0.0, 17.19902738928, 0.0, 0.0, 17.19902738928] Relaxed Cell: [[ 1.71971603e+01 0.00000000e+00 0.00000000e+00] [-8.64110623e-07 1.71971612e+01 0.00000000e+00] [ 1.12217896e-06 3.00549436e-06 1.71971615e+01]] Unrelaxed Cell: [[17.19902739 0. 0. ] [ 0. 17.19902739 0. ] [ 0. 0. 17.19902739]] Supercell Size: 7 Unrelaxed Cell: [[20.06553195 0. 0. ] [ 0. 20.06553195 0. ] [ 0. 0. 20.06553195]] Unrelaxed Cell Vector: [20.06553195416, 0.0, 20.06553195416, 0.0, 0.0, 20.06553195416] Unrelaxed Cell Energy: -9524.15954792 Energy of Unrelaxed Cell With Vacancy: -9524.15954792 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:34 -9508.217234 0.3003 FIRE: 1 21:58:34 -9508.228639 0.2790 FIRE: 2 21:58:34 -9508.248699 0.2381 FIRE: 3 21:58:35 -9508.272763 0.1924 FIRE: 4 21:58:35 -9508.295705 0.1408 FIRE: 5 21:58:35 -9508.313389 0.0839 FIRE: 6 21:58:35 -9508.323700 0.0695 FIRE: 7 21:58:35 -9508.326764 0.0643 FIRE: 8 21:58:35 -9508.326979 0.0625 FIRE: 9 21:58:35 -9508.327388 0.0588 FIRE: 10 21:58:35 -9508.327952 0.0534 FIRE: 11 21:58:35 -9508.328617 0.0465 FIRE: 12 21:58:35 -9508.329323 0.0383 FIRE: 13 21:58:35 -9508.330010 0.0307 FIRE: 14 21:58:35 -9508.330623 0.0243 FIRE: 15 21:58:35 -9508.331169 0.0169 FIRE: 16 21:58:35 -9508.331582 0.0131 FIRE: 17 21:58:35 -9508.331823 0.0118 FIRE: 18 21:58:35 -9508.331907 0.0193 FIRE: 19 21:58:35 -9508.331920 0.0190 FIRE: 20 21:58:35 -9508.331945 0.0183 FIRE: 21 21:58:35 -9508.331982 0.0173 FIRE: 22 21:58:35 -9508.332027 0.0161 FIRE: 23 21:58:35 -9508.332079 0.0145 FIRE: 24 21:58:35 -9508.332135 0.0127 FIRE: 25 21:58:35 -9508.332191 0.0107 FIRE: 26 21:58:35 -9508.332252 0.0084 FIRE: 27 21:58:35 -9508.332314 0.0070 FIRE: 28 21:58:35 -9508.332372 0.0059 FIRE: 29 21:58:35 -9508.332423 0.0048 FIRE: 30 21:58:36 -9508.332465 0.0060 FIRE: 31 21:58:36 -9508.332501 0.0071 FIRE: 32 21:58:36 -9508.332535 0.0077 FIRE: 33 21:58:36 -9508.332575 0.0075 FIRE: 34 21:58:36 -9508.332620 0.0064 FIRE: 35 21:58:36 -9508.332665 0.0042 FIRE: 36 21:58:36 -9508.332696 0.0044 FIRE: 37 21:58:36 -9508.332702 0.0040 FIRE: 38 21:58:36 -9508.332704 0.0038 FIRE: 39 21:58:36 -9508.332707 0.0035 FIRE: 40 21:58:36 -9508.332711 0.0030 FIRE: 41 21:58:36 -9508.332715 0.0024 FIRE: 42 21:58:36 -9508.332719 0.0018 FIRE: 43 21:58:36 -9508.332722 0.0011 FIRE: 44 21:58:36 -9508.332724 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.943026 Iterations: 251 Function evaluations: 498 Current VFE: 1.9430258042 Energy of Supercell: -9524.15954792 Unrelaxed Cell Volume: 8078.89629264 Current Relaxed Cell Volume: 8077.23965083 Current Relaxation Volume: 1.65664180538 Current Cell: [[2.00641660e+01 0.00000000e+00 0.00000000e+00] [2.01043751e-05 2.00641566e+01 0.00000000e+00] [5.14852001e-06 2.62369342e-05 2.00641584e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:03 -9508.332908 0.0013 FIRE: 1 21:59:03 -9508.332908 0.0011 FIRE: 2 21:59:03 -9508.332909 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.943024 Iterations: 199 Function evaluations: 411 Current VFE: 1.94302427288 Energy of Supercell: -9524.15954792 Unrelaxed Cell Volume: 8078.89629264 Current Relaxed Cell Volume: 8077.23775252 Current Relaxation Volume: 1.65854011139 Current Cell: [[ 2.00641584e+01 0.00000000e+00 0.00000000e+00] [ 5.04277927e-06 2.00641599e+01 0.00000000e+00] [ 1.01138907e-05 -9.16669407e-07 2.00641579e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:27 -9508.332909 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.943024 Iterations: 124 Function evaluations: 293 Step Time Energy fmax FIRE: 0 21:59:43 -9508.332909 0.0009 FIRE: 1 21:59:43 -9508.332910 0.0008 FIRE: 2 21:59:43 -9508.332910 0.0006 FIRE: 3 21:59:43 -9508.332911 0.0006 FIRE: 4 21:59:43 -9508.332912 0.0005 FIRE: 5 21:59:43 -9508.332913 0.0005 FIRE: 6 21:59:43 -9508.332914 0.0004 FIRE: 7 21:59:43 -9508.332915 0.0002 FIRE: 8 21:59:43 -9508.332915 0.0001 FIRE: 9 21:59:44 -9508.332915 0.0002 FIRE: 10 21:59:44 -9508.332915 0.0002 FIRE: 11 21:59:44 -9508.332915 0.0002 FIRE: 12 21:59:44 -9508.332915 0.0001 FIRE: 13 21:59:44 -9508.332915 0.0001 FIRE: 14 21:59:44 -9508.332915 0.0001 FIRE: 15 21:59:44 -9508.332915 0.0001 FIRE: 16 21:59:44 -9508.332915 0.0001 FIRE: 17 21:59:44 -9508.332915 0.0001 FIRE: 18 21:59:44 -9508.332915 0.0001 FIRE: 19 21:59:44 -9508.332915 0.0001 Optimization terminated successfully. Current function value: 1.943018 Iterations: 177 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.94301799221 Vacancy Formation Energy (unrelaxed): 2.05869972144 Unrelaxed Cell Volume: 8078.89629264 Relaxed Cell Volume: 8077.23775252 Relaxation Volume: 1.65854011139 Relaxed Cell Vector: [20.06416190225239, 4.959482177926211e-06, 20.064162065516214, 1.0301881710065709e-05, -9.363663735378093e-07, 20.06416120717425] Unrelaxed Cell Vector: [20.06553195416, 0.0, 20.06553195416, 0.0, 0.0, 20.06553195416] Relaxed Cell: [[ 2.00641619e+01 0.00000000e+00 0.00000000e+00] [ 4.95948218e-06 2.00641621e+01 0.00000000e+00] [ 1.03018817e-05 -9.36366374e-07 2.00641612e+01]] Unrelaxed Cell: [[20.06553195 0. 0. ] [ 0. 20.06553195 0. ] [ 0. 0. 20.06553195]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.0586997214568328, 2.0586997214413714, 2.0586997214413714] Formation Energy By Size: [1.9431058561426653, 1.9430192127747432, 1.9430179922055686] Relaxation Volume By Size: [1.6558845417021075, 1.6559994891558745, 1.6585401113916305] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.05869972 2.05869972] Fitting Results: (array([2.05869972e+00, 4.58733396e-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: [1.94310586 1.94301921] Fitting Results: (array([1.9429002 , 0.02570737]), 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: [1.65588454 1.65599949] Fitting Results: (array([ 1.65615738, -0.03410529]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.05869972 2.05869972] Fitting Results: (array([2.05869972e+00, 2.38030506e-18]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.94301921 1.94301799] Fitting Results: (array([1.94301592e+00, 7.12043536e-04]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.65599949 1.65854011] Fitting Results: (array([ 1.66286117, -1.48212299]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.05869972 2.05869972 2.05869972] Fitting Results: (array([2.05869972e+00, 3.25603697e-09]), array([1.74969246e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.94310586 1.94301921 1.94301799] Fitting Results: (array([1.94295207, 0.01845213]), array([5.1939106e-10]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.65588454 1.65599949 1.65854011] Fitting Results: (array([ 1.65916267, -0.45441269]), array([1.74310876e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.05869972 2.05869972 2.05869972] Fitting Results: (array([ 2.05869972e+00, -2.46049611e-08, 1.18771821e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.94310586 1.94301921 1.94301799] Fitting Results: (array([ 1.94313723, -0.13334482, 0.6471125 ]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.65588454 1.65599949 1.65854011] Fitting Results: (array([ 1.66988933, -9.24824244, 37.48821823]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.05869972 2.05869972 2.05869972] Fitting Results: (array([ 2.05869972e+00, -1.12241139e-08, 2.78431601e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.94310586 1.94301921 1.94301799] Fitting Results: (array([ 1.94310395, -0.06044105, 1.51699762]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.65588454 1.65599949 1.65854011] Fitting Results: (array([ 1.66796083, -5.02481542, 87.88199521]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.05869972 2.05869972 2.05869972] Fitting Results: (array([ 2.05869972e+00, -6.80775730e-09, 9.02277502e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.94310586 1.94301921 1.94301799] Fitting Results: (array([ 1.94308227, -0.03637912, 4.9159392 ]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.65588454 1.65599949 1.65854011] Fitting Results: (array([ 1.66670508, -3.63087081, 284.78788584]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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([2.0586997214201337, 2.058699721441371]) list([2.058699721429654]) list([2.058699721463638]) list([2.058699721457528]) list([2.058699721453551])] Formation Energy Fits By Size: [list([1.9429001971594657, 1.9430159162768939]) list([1.942952073758819]) list([1.943137234706455]) list([1.9431039453138277]) list([1.9430822689818414])] Relaxation Volume Fits By Size: [list([1.6561573840099497, 1.662861169682365]) list([1.6591626748487127]) list([1.6698893320808643]) list([1.6679608265901709]) list([1.6667050834853556])] [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" 2.058699721441371 "source-unit" "eV" "source-std-uncert-value" 6.280679372178747e-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" [ "bcc" ] } "host-a" { "source-value" 2.86650456488 "source-unit" "angstrom" } "host-b" { "source-value" 2.86650456488 "source-unit" "angstrom" } "host-c" { "source-value" 2.86650456488 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 13.883614501334696 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.86650456488 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86650456488 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86650456488 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" 1.9430159162768939 "source-unit" "eV" "source-std-uncert-value" 0.00012148089678863826 } "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" [ "bcc" ] } "host-a" { "source-value" 2.86650456488 "source-unit" "angstrom" } "host-b" { "source-value" 2.86650456488 "source-unit" "angstrom" } "host-c" { "source-value" 2.86650456488 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 13.883614501334696 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.86650456488 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86650456488 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86650456488 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.662861169682365 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007889788968169177 } "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" [ "bcc" ] } "host-a" { "source-value" 2.86650456488 "source-unit" "angstrom" } "host-b" { "source-value" 2.86650456488 "source-unit" "angstrom" } "host-c" { "source-value" 2.86650456488 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } ] Using Fe improved magnetic potential with 5th order knot functions