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_Mishin_Farkas_Al__MO_651801486679_004 [4.05000464022] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.20001856 0. 0. ] [ 0. 16.20001856 0. ] [ 0. 0. 16.20001856]] Unrelaxed Cell Vector: [16.20001856088, 0.0, 16.20001856088, 0.0, 0.0, 16.20001856088] Unrelaxed Cell Energy: -860.159996975 Energy of Unrelaxed Cell With Vacancy: -860.159996975 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 04:31:32 -856.030829 0.2419 FIRE: 1 04:31:32 -856.038353 0.2299 FIRE: 2 04:31:32 -856.051892 0.2064 FIRE: 3 04:31:32 -856.068772 0.1727 FIRE: 4 04:31:32 -856.085758 0.1305 FIRE: 5 04:31:32 -856.099822 0.0824 FIRE: 6 04:31:32 -856.108926 0.0504 FIRE: 7 04:31:32 -856.112790 0.0465 FIRE: 8 04:31:32 -856.112814 0.0556 FIRE: 9 04:31:33 -856.113108 0.0543 FIRE: 10 04:31:33 -856.113672 0.0518 FIRE: 11 04:31:33 -856.114464 0.0481 FIRE: 12 04:31:33 -856.115422 0.0433 FIRE: 13 04:31:33 -856.116476 0.0376 FIRE: 14 04:31:33 -856.117546 0.0309 FIRE: 15 04:31:33 -856.118556 0.0236 FIRE: 16 04:31:33 -856.119523 0.0162 FIRE: 17 04:31:33 -856.120328 0.0111 FIRE: 18 04:31:33 -856.120850 0.0080 FIRE: 19 04:31:33 -856.121035 0.0162 FIRE: 20 04:31:33 -856.121047 0.0160 FIRE: 21 04:31:33 -856.121071 0.0157 FIRE: 22 04:31:33 -856.121107 0.0153 FIRE: 23 04:31:33 -856.121152 0.0147 FIRE: 24 04:31:33 -856.121207 0.0140 FIRE: 25 04:31:33 -856.121268 0.0132 FIRE: 26 04:31:33 -856.121334 0.0123 FIRE: 27 04:31:33 -856.121411 0.0111 FIRE: 28 04:31:33 -856.121499 0.0097 FIRE: 29 04:31:33 -856.121594 0.0081 FIRE: 30 04:31:33 -856.121694 0.0063 FIRE: 31 04:31:33 -856.121795 0.0044 FIRE: 32 04:31:33 -856.121894 0.0049 FIRE: 33 04:31:33 -856.121988 0.0052 FIRE: 34 04:31:33 -856.122081 0.0054 FIRE: 35 04:31:33 -856.122172 0.0053 FIRE: 36 04:31:33 -856.122261 0.0044 FIRE: 37 04:31:33 -856.122336 0.0032 FIRE: 38 04:31:33 -856.122372 0.0018 FIRE: 39 04:31:33 -856.122344 0.0024 FIRE: 40 04:31:33 -856.122345 0.0023 FIRE: 41 04:31:33 -856.122347 0.0022 FIRE: 42 04:31:33 -856.122350 0.0021 FIRE: 43 04:31:33 -856.122354 0.0019 FIRE: 44 04:31:33 -856.122358 0.0017 FIRE: 45 04:31:33 -856.122362 0.0014 FIRE: 46 04:31:33 -856.122365 0.0011 FIRE: 47 04:31:33 -856.122368 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.673742 Iterations: 273 Function evaluations: 528 Current VFE: 0.67374178954 Energy of Supercell: -860.159996975 Unrelaxed Cell Volume: 4251.54261337 Current Relaxed Cell Volume: 4243.33253132 Current Relaxation Volume: 8.21008204454 Current Cell: [[1.61895843e+01 0.00000000e+00 0.00000000e+00] [4.86102612e-05 1.61895850e+01 0.00000000e+00] [7.45948444e-05 3.87726494e-06 1.61895827e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 04:31:41 -856.126255 0.0013 FIRE: 1 04:31:41 -856.126256 0.0012 FIRE: 2 04:31:41 -856.126257 0.0011 FIRE: 3 04:31:41 -856.126259 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.673738 Iterations: 222 Function evaluations: 449 Current VFE: 0.673738002324 Energy of Supercell: -860.159996975 Unrelaxed Cell Volume: 4251.54261337 Current Relaxed Cell Volume: 4243.33036679 Current Relaxation Volume: 8.21224658057 Current Cell: [[ 1.61895813e+01 0.00000000e+00 0.00000000e+00] [-1.08994795e-07 1.61895816e+01 0.00000000e+00] [ 4.11723020e-07 8.60292487e-06 1.61895808e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 04:31:47 -856.126259 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.673738 Iterations: 119 Function evaluations: 285 Step Time Energy fmax FIRE: 0 04:31:49 -856.126259 0.0009 FIRE: 1 04:31:49 -856.126259 0.0009 FIRE: 2 04:31:49 -856.126260 0.0008 FIRE: 3 04:31:49 -856.126261 0.0007 FIRE: 4 04:31:49 -856.126263 0.0006 FIRE: 5 04:31:49 -856.126264 0.0005 FIRE: 6 04:31:49 -856.126265 0.0004 FIRE: 7 04:31:49 -856.126266 0.0003 FIRE: 8 04:31:49 -856.126267 0.0005 FIRE: 9 04:31:49 -856.126267 0.0005 FIRE: 10 04:31:49 -856.126267 0.0005 FIRE: 11 04:31:49 -856.126268 0.0003 FIRE: 12 04:31:49 -856.126268 0.0003 FIRE: 13 04:31:49 -856.126268 0.0003 FIRE: 14 04:31:49 -856.126268 0.0003 FIRE: 15 04:31:49 -856.126268 0.0002 FIRE: 16 04:31:49 -856.126268 0.0002 FIRE: 17 04:31:49 -856.126268 0.0002 FIRE: 18 04:31:49 -856.126268 0.0001 FIRE: 19 04:31:49 -856.126268 0.0001 Optimization terminated successfully. Current function value: 0.673729 Iterations: 175 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.673728996502 Vacancy Formation Energy (unrelaxed): 0.76916821991 Unrelaxed Cell Volume: 4251.54261337 Relaxed Cell Volume: 4243.33036679 Relaxation Volume: 8.21224658057 Relaxed Cell Vector: [16.189578869701684, -1.1218161610802873e-07, 16.18957910038217, 4.2400362600871566e-07, 8.427272100545179e-06, 16.18957822110498] Unrelaxed Cell Vector: [16.20001856088, 0.0, 16.20001856088, 0.0, 0.0, 16.20001856088] Relaxed Cell: [[ 1.61895789e+01 0.00000000e+00 0.00000000e+00] [-1.12181616e-07 1.61895791e+01 0.00000000e+00] [ 4.24003626e-07 8.42727210e-06 1.61895782e+01]] Unrelaxed Cell: [[16.20001856 0. 0. ] [ 0. 16.20001856 0. ] [ 0. 0. 16.20001856]] Supercell Size: 5 Unrelaxed Cell: [[20.2500232 0. 0. ] [ 0. 20.2500232 0. ] [ 0. 0. 20.2500232]] Unrelaxed Cell Vector: [20.2500232011, 0.0, 20.2500232011, 0.0, 0.0, 20.2500232011] Unrelaxed Cell Energy: -1679.99999409 Energy of Unrelaxed Cell With Vacancy: -1679.99999409 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 04:31:56 -1675.870826 0.2419 FIRE: 1 04:31:56 -1675.878350 0.2299 FIRE: 2 04:31:56 -1675.891890 0.2064 FIRE: 3 04:31:56 -1675.908771 0.1727 FIRE: 4 04:31:56 -1675.925761 0.1306 FIRE: 5 04:31:56 -1675.939833 0.0824 FIRE: 6 04:31:56 -1675.948954 0.0505 FIRE: 7 04:31:56 -1675.952852 0.0466 FIRE: 8 04:31:56 -1675.952941 0.0555 FIRE: 9 04:31:56 -1675.953238 0.0543 FIRE: 10 04:31:56 -1675.953809 0.0518 FIRE: 11 04:31:56 -1675.954611 0.0481 FIRE: 12 04:31:56 -1675.955584 0.0433 FIRE: 13 04:31:56 -1675.956655 0.0375 FIRE: 14 04:31:56 -1675.957747 0.0308 FIRE: 15 04:31:56 -1675.958784 0.0235 FIRE: 16 04:31:56 -1675.959784 0.0164 FIRE: 17 04:31:56 -1675.960635 0.0114 FIRE: 18 04:31:56 -1675.961219 0.0085 FIRE: 19 04:31:56 -1675.961487 0.0162 FIRE: 20 04:31:56 -1675.961516 0.0248 FIRE: 21 04:31:56 -1675.961542 0.0245 FIRE: 22 04:31:56 -1675.961595 0.0239 FIRE: 23 04:31:56 -1675.961670 0.0231 FIRE: 24 04:31:56 -1675.961765 0.0219 FIRE: 25 04:31:56 -1675.961875 0.0205 FIRE: 26 04:31:56 -1675.961996 0.0189 FIRE: 27 04:31:56 -1675.962122 0.0170 FIRE: 28 04:31:56 -1675.962261 0.0148 FIRE: 29 04:31:56 -1675.962407 0.0121 FIRE: 30 04:31:56 -1675.962552 0.0090 FIRE: 31 04:31:56 -1675.962684 0.0055 FIRE: 32 04:31:56 -1675.962797 0.0049 FIRE: 33 04:31:56 -1675.962890 0.0060 FIRE: 34 04:31:56 -1675.962973 0.0070 FIRE: 35 04:31:56 -1675.963065 0.0074 FIRE: 36 04:31:56 -1675.963181 0.0082 FIRE: 37 04:31:56 -1675.963322 0.0078 FIRE: 38 04:31:56 -1675.963461 0.0057 FIRE: 39 04:31:57 -1675.963545 0.0022 FIRE: 40 04:31:57 -1675.963533 0.0035 FIRE: 41 04:31:57 -1675.963536 0.0034 FIRE: 42 04:31:57 -1675.963543 0.0031 FIRE: 43 04:31:57 -1675.963552 0.0028 FIRE: 44 04:31:57 -1675.963561 0.0023 FIRE: 45 04:31:57 -1675.963570 0.0018 FIRE: 46 04:31:57 -1675.963577 0.0013 FIRE: 47 04:31:57 -1675.963582 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674421 Iterations: 256 Function evaluations: 503 Current VFE: 0.674421345342 Energy of Supercell: -1679.99999409 Unrelaxed Cell Volume: 8303.79416674 Current Relaxed Cell Volume: 8295.59362734 Current Relaxation Volume: 8.20053939618 Current Cell: [[ 2.02433536e+01 0.00000000e+00 0.00000000e+00] [ 1.22665084e-04 2.02433513e+01 0.00000000e+00] [-3.03968524e-05 -1.60785502e-05 2.02433599e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 04:32:08 -1675.965573 0.0010 FIRE: 1 04:32:08 -1675.965573 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674421 Iterations: 224 Function evaluations: 460 Current VFE: 0.674420745331 Energy of Supercell: -1679.99999409 Unrelaxed Cell Volume: 8303.79416674 Current Relaxed Cell Volume: 8295.59343483 Current Relaxation Volume: 8.20073191021 Current Cell: [[ 2.02433560e+01 0.00000000e+00 0.00000000e+00] [ 3.44372776e-06 2.02433535e+01 0.00000000e+00] [-5.13200849e-06 -2.93698883e-05 2.02433548e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 04:32:15 -1675.965573 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674421 Iterations: 177 Function evaluations: 369 Step Time Energy fmax FIRE: 0 04:32:22 -1675.965573 0.0010 FIRE: 1 04:32:22 -1675.965574 0.0009 FIRE: 2 04:32:22 -1675.965575 0.0009 FIRE: 3 04:32:22 -1675.965576 0.0008 FIRE: 4 04:32:22 -1675.965578 0.0007 FIRE: 5 04:32:22 -1675.965580 0.0005 FIRE: 6 04:32:22 -1675.965581 0.0004 FIRE: 7 04:32:22 -1675.965583 0.0004 FIRE: 8 04:32:22 -1675.965584 0.0004 FIRE: 9 04:32:22 -1675.965585 0.0004 FIRE: 10 04:32:22 -1675.965585 0.0003 FIRE: 11 04:32:22 -1675.965585 0.0003 FIRE: 12 04:32:22 -1675.965585 0.0002 FIRE: 13 04:32:22 -1675.965585 0.0002 FIRE: 14 04:32:22 -1675.965585 0.0002 FIRE: 15 04:32:22 -1675.965585 0.0002 FIRE: 16 04:32:22 -1675.965585 0.0001 FIRE: 17 04:32:22 -1675.965585 0.0001 FIRE: 18 04:32:22 -1675.965585 0.0001 FIRE: 19 04:32:22 -1675.965585 0.0000 Optimization terminated successfully. Current function value: 0.674409 Iterations: 214 Function evaluations: 477 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.674409136744 Vacancy Formation Energy (unrelaxed): 0.769168219911 Unrelaxed Cell Volume: 8303.79416674 Relaxed Cell Volume: 8295.59343483 Relaxation Volume: 8.20073191021 Relaxed Cell Vector: [20.243356964728168, 5.297624033928656e-06, 20.243354666343997, -5.662982360073119e-06, -1.149149189976223e-06, 20.24335343835208] Unrelaxed Cell Vector: [20.2500232011, 0.0, 20.2500232011, 0.0, 0.0, 20.2500232011] Relaxed Cell: [[ 2.02433570e+01 0.00000000e+00 0.00000000e+00] [ 5.29762403e-06 2.02433547e+01 0.00000000e+00] [-5.66298236e-06 -1.14914919e-06 2.02433534e+01]] Unrelaxed Cell: [[20.2500232 0. 0. ] [ 0. 20.2500232 0. ] [ 0. 0. 20.2500232]] Supercell Size: 6 Unrelaxed Cell: [[24.30002784 0. 0. ] [ 0. 24.30002784 0. ] [ 0. 0. 24.30002784]] Unrelaxed Cell Vector: [24.300027841320002, 0.0, 24.300027841320002, 0.0, 0.0, 24.300027841320002] Unrelaxed Cell Energy: -2903.03998979 Energy of Unrelaxed Cell With Vacancy: -2903.03998979 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 04:32:34 -2898.910822 0.2419 FIRE: 1 04:32:34 -2898.918345 0.2299 FIRE: 2 04:32:34 -2898.931885 0.2064 FIRE: 3 04:32:34 -2898.948766 0.1727 FIRE: 4 04:32:34 -2898.965757 0.1306 FIRE: 5 04:32:34 -2898.979829 0.0824 FIRE: 6 04:32:34 -2898.988951 0.0505 FIRE: 7 04:32:34 -2898.992850 0.0466 FIRE: 8 04:32:34 -2898.992944 0.0555 FIRE: 9 04:32:34 -2898.993241 0.0543 FIRE: 10 04:32:34 -2898.993813 0.0518 FIRE: 11 04:32:34 -2898.994616 0.0481 FIRE: 12 04:32:34 -2898.995591 0.0433 FIRE: 13 04:32:34 -2898.996664 0.0375 FIRE: 14 04:32:34 -2898.997759 0.0308 FIRE: 15 04:32:34 -2898.998799 0.0235 FIRE: 16 04:32:34 -2898.999804 0.0164 FIRE: 17 04:32:34 -2899.000662 0.0114 FIRE: 18 04:32:34 -2899.001258 0.0085 FIRE: 19 04:32:35 -2899.001543 0.0162 FIRE: 20 04:32:35 -2899.001595 0.0248 FIRE: 21 04:32:35 -2899.001623 0.0245 FIRE: 22 04:32:35 -2899.001677 0.0239 FIRE: 23 04:32:35 -2899.001754 0.0231 FIRE: 24 04:32:35 -2899.001852 0.0219 FIRE: 25 04:32:35 -2899.001966 0.0205 FIRE: 26 04:32:35 -2899.002090 0.0189 FIRE: 27 04:32:35 -2899.002221 0.0171 FIRE: 28 04:32:35 -2899.002367 0.0148 FIRE: 29 04:32:35 -2899.002521 0.0122 FIRE: 30 04:32:35 -2899.002677 0.0091 FIRE: 31 04:32:35 -2899.002823 0.0056 FIRE: 32 04:32:35 -2899.002953 0.0049 FIRE: 33 04:32:35 -2899.003067 0.0061 FIRE: 34 04:32:35 -2899.003176 0.0071 FIRE: 35 04:32:35 -2899.003299 0.0075 FIRE: 36 04:32:35 -2899.003452 0.0080 FIRE: 37 04:32:35 -2899.003635 0.0076 FIRE: 38 04:32:35 -2899.003820 0.0055 FIRE: 39 04:32:35 -2899.003953 0.0019 FIRE: 40 04:32:35 -2899.003989 0.0034 FIRE: 41 04:32:35 -2899.003994 0.0032 FIRE: 42 04:32:35 -2899.004002 0.0030 FIRE: 43 04:32:35 -2899.004012 0.0026 FIRE: 44 04:32:35 -2899.004024 0.0021 FIRE: 45 04:32:35 -2899.004036 0.0016 FIRE: 46 04:32:35 -2899.004046 0.0011 FIRE: 47 04:32:35 -2899.004054 0.0006 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674784 Iterations: 248 Function evaluations: 507 Current VFE: 0.674784282495 Energy of Supercell: -2903.03998979 Unrelaxed Cell Volume: 14348.9563201 Current Relaxed Cell Volume: 14340.764102 Current Relaxation Volume: 8.19221811218 Current Cell: [[2.42954026e+01 0.00000000e+00 0.00000000e+00] [3.67172764e-05 2.42954018e+01 0.00000000e+00] [7.46862680e-05 4.36539044e-06 2.42954029e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 04:32:52 -2899.005206 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.674784 Iterations: 213 Function evaluations: 446 Step Time Energy fmax FIRE: 0 04:33:09 -2899.005206 0.0007 FIRE: 1 04:33:09 -2899.005207 0.0007 FIRE: 2 04:33:09 -2899.005209 0.0006 FIRE: 3 04:33:09 -2899.005213 0.0006 FIRE: 4 04:33:09 -2899.005217 0.0005 FIRE: 5 04:33:09 -2899.005223 0.0005 FIRE: 6 04:33:09 -2899.005228 0.0005 FIRE: 7 04:33:09 -2899.005234 0.0004 FIRE: 8 04:33:09 -2899.005240 0.0004 FIRE: 9 04:33:09 -2899.005247 0.0004 FIRE: 10 04:33:09 -2899.005253 0.0003 FIRE: 11 04:33:09 -2899.005258 0.0003 FIRE: 12 04:33:09 -2899.005262 0.0003 FIRE: 13 04:33:09 -2899.005264 0.0003 FIRE: 14 04:33:09 -2899.005264 0.0004 FIRE: 15 04:33:09 -2899.005264 0.0003 FIRE: 16 04:33:09 -2899.005265 0.0003 FIRE: 17 04:33:09 -2899.005265 0.0003 FIRE: 18 04:33:10 -2899.005265 0.0002 FIRE: 19 04:33:10 -2899.005265 0.0002 Optimization terminated successfully. Current function value: 0.674724 Iterations: 256 Function evaluations: 543 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.674724094287 Vacancy Formation Energy (unrelaxed): 0.769168219907 Unrelaxed Cell Volume: 14348.9563201 Relaxed Cell Volume: 14340.764102 Relaxation Volume: 8.19221811218 Relaxed Cell Vector: [24.29540130061693, 1.3461689555127726e-06, 24.295402418463414, -1.6511940544356595e-06, 9.342084184316585e-06, 24.29540119475754] Unrelaxed Cell Vector: [24.300027841320002, 0.0, 24.300027841320002, 0.0, 0.0, 24.300027841320002] Relaxed Cell: [[ 2.42954013e+01 0.00000000e+00 0.00000000e+00] [ 1.34616896e-06 2.42954024e+01 0.00000000e+00] [-1.65119405e-06 9.34208418e-06 2.42954012e+01]] Unrelaxed Cell: [[24.30002784 0. 0. ] [ 0. 24.30002784 0. ] [ 0. 0. 24.30002784]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.769168219910398, 0.7691682199113075, 0.7691682199074421] Formation Energy By Size: [0.6737289965021773, 0.6744091367438614, 0.674724094287285] Relaxation Volume By Size: [8.212246580566898, 8.20073191020856, 8.192218112177216] [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: [0.76916822 0.76916822] Fitting Results: (array([ 7.69168220e-01, -1.19285846e-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: [0.673729 0.67440914] Fitting Results: (array([ 0.67512273, -0.08919872]), 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: [8.21224658 8.20073191] Fitting Results: (array([8.18865094, 1.5101207 ]), 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: [0.76916822 0.76916822] Fitting Results: (array([7.69168220e-01, 1.14688008e-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: [0.67440914 0.67472409] Fitting Results: (array([ 0.67515673, -0.09344894]), 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: [8.20073191 8.19221811] Fitting Results: (array([8.18052333, 2.52607194]), 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: [0.76916822 0.76916822 0.76916822] Fitting Results: (array([7.69168220e-01, 2.02701632e-10]), array([5.56075465e-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: [0.673729 0.67440914 0.67472409] Fitting Results: (array([ 0.67513768, -0.09027954]), array([6.26606951e-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: [8.21224658 8.20073191 8.19221811] Fitting Results: (array([8.18507633, 1.76847501]), array([3.58028719e-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: [0.76916822 0.76916822 0.76916822] Fitting Results: (array([ 7.69168220e-01, 6.63817571e-09, -2.23417052e-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: [0.673729 0.67440914 0.67472409] Fitting Results: (array([ 0.6751842 , -0.1118824 , 0.07499755]), 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: [8.21224658 8.20073191 8.19221811] Fitting Results: (array([ 8.17395666, 6.93231303, -17.92703153]), 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: [0.76916822 0.76916822 0.76916822] Fitting Results: (array([ 7.69168220e-01, 3.59937967e-09, -4.31866544e-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: [0.673729 0.67440914 0.67472409] Fitting Results: (array([ 0.6751762 , -0.10168165, 0.14497072]), 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: [8.21224658 8.20073191 8.19221811] Fitting Results: (array([ 8.17586908, 4.49397665, -34.65306288]), 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: [0.76916822 0.76916822 0.76916822] Fitting Results: (array([ 7.69168220e-01, 2.60118810e-09, -1.15151855e-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: [0.673729 0.67440914 0.67472409] Fitting Results: (array([ 0.67517104, -0.09833088, 0.38654644]), 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: [8.21224658 8.20073191 8.19221811] Fitting Results: (array([ 8.17710118, 3.69302562, -92.39809178]), 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([0.7691682199122614, 0.7691682199021326]) list([0.7691682199078067]) list([0.7691682198939492]) list([0.7691682198963326]) list([0.7691682198978675])] Formation Energy Fits By Size: [list([0.6751227265056279, 0.6751567282755043]) list([0.675137680858549]) list([0.675184199904146]) list([0.675176199312489]) list([0.6751710448101885])] Relaxation Volume Fits By Size: [list([8.188650944586694, 8.180523334661634]) list([8.18507633221607]) list([8.173956656444036]) list([8.175869077132539]) list([8.177101183114235])] [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" 0.7691682199021326 "source-unit" "eV" "source-std-uncert-value" 6.01882079536159e-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" 4.05000464022 "source-unit" "angstrom" } "host-b" { "source-value" 4.05000464022 "source-unit" "angstrom" } "host-c" { "source-value" 4.05000464022 "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" 3.3599999881837856 "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" 4.05000464022 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.05000464022 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.05000464022 "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" 0.6751567282755043 "source-unit" "eV" "source-std-uncert-value" 6.616124815097478e-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" 4.05000464022 "source-unit" "angstrom" } "host-b" { "source-value" 4.05000464022 "source-unit" "angstrom" } "host-c" { "source-value" 4.05000464022 "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" 3.3599999881837856 "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" 4.05000464022 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.05000464022 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.05000464022 "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" 8.180523334661634 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00671868246808843 } "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" 4.05000464022 "source-unit" "angstrom" } "host-b" { "source-value" 4.05000464022 "source-unit" "angstrom" } "host-c" { "source-value" 4.05000464022 "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" ] } } ]