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: Ag fcc Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Ag__MO_861893969202_001 [4.07540865242] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.30163461 0. 0. ] [ 0. 16.30163461 0. ] [ 0. 0. 16.30163461]] Unrelaxed Cell Vector: [16.30163460968, 0.0, 16.30163460968, 0.0, 0.0, 16.30163460968] Unrelaxed Cell Energy: -761.612928069 Energy of Unrelaxed Cell With Vacancy: -761.612928069 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:08:24 -755.662827 0.4710 FIRE: 1 22:08:24 -755.690774 0.4204 FIRE: 2 22:08:24 -755.734522 0.3253 FIRE: 3 22:08:24 -755.775958 0.1975 FIRE: 4 22:08:24 -755.800477 0.0846 FIRE: 5 22:08:24 -755.804880 0.0948 FIRE: 6 22:08:24 -755.805844 0.0921 FIRE: 7 22:08:24 -755.807645 0.0867 FIRE: 8 22:08:24 -755.810046 0.0789 FIRE: 9 22:08:24 -755.812740 0.0690 FIRE: 10 22:08:24 -755.815392 0.0573 FIRE: 11 22:08:24 -755.817702 0.0444 FIRE: 12 22:08:24 -755.819466 0.0308 FIRE: 13 22:08:24 -755.820724 0.0260 FIRE: 14 22:08:24 -755.821431 0.0422 FIRE: 15 22:08:24 -755.821820 0.0539 FIRE: 16 22:08:24 -755.822271 0.0589 FIRE: 17 22:08:24 -755.823052 0.0554 FIRE: 18 22:08:24 -755.824109 0.0422 FIRE: 19 22:08:24 -755.824942 0.0204 FIRE: 20 22:08:24 -755.824881 0.0131 FIRE: 21 22:08:24 -755.824935 0.0128 FIRE: 22 22:08:24 -755.825038 0.0122 FIRE: 23 22:08:24 -755.825176 0.0114 FIRE: 24 22:08:24 -755.825335 0.0103 FIRE: 25 22:08:24 -755.825498 0.0089 FIRE: 26 22:08:24 -755.825650 0.0074 FIRE: 27 22:08:24 -755.825782 0.0074 FIRE: 28 22:08:24 -755.825898 0.0072 FIRE: 29 22:08:24 -755.825992 0.0063 FIRE: 30 22:08:24 -755.826061 0.0052 FIRE: 31 22:08:24 -755.826105 0.0046 FIRE: 32 22:08:24 -755.826118 0.0034 FIRE: 33 22:08:24 -755.826121 0.0033 FIRE: 34 22:08:24 -755.826126 0.0032 FIRE: 35 22:08:24 -755.826133 0.0030 FIRE: 36 22:08:24 -755.826141 0.0027 FIRE: 37 22:08:24 -755.826150 0.0024 FIRE: 38 22:08:24 -755.826159 0.0021 FIRE: 39 22:08:24 -755.826167 0.0019 FIRE: 40 22:08:24 -755.826175 0.0015 FIRE: 41 22:08:24 -755.826181 0.0014 FIRE: 42 22:08:24 -755.826184 0.0014 FIRE: 43 22:08:24 -755.826185 0.0013 FIRE: 44 22:08:24 -755.826186 0.0013 FIRE: 45 22:08:24 -755.826186 0.0013 FIRE: 46 22:08:24 -755.826186 0.0012 FIRE: 47 22:08:24 -755.826187 0.0012 FIRE: 48 22:08:25 -755.826187 0.0011 FIRE: 49 22:08:25 -755.826188 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.811446 Iterations: 359 Function evaluations: 659 Current VFE: 2.8114462714 Energy of Supercell: -761.612928069 Unrelaxed Cell Volume: 4332.050029 Current Relaxed Cell Volume: 4330.1780835 Current Relaxation Volume: 1.87194550384 Current Cell: [[ 1.62992869e+01 0.00000000e+00 0.00000000e+00] [ 1.81946221e-07 1.62992856e+01 0.00000000e+00] [ 9.63679609e-08 -5.69629286e-07 1.62992861e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:08:50 -755.826431 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.811446 Iterations: 109 Function evaluations: 267 Step Time Energy fmax FIRE: 0 22:08:59 -755.826431 0.0010 FIRE: 1 22:08:59 -755.826432 0.0008 FIRE: 2 22:08:59 -755.826433 0.0007 FIRE: 3 22:08:59 -755.826433 0.0004 FIRE: 4 22:09:00 -755.826434 0.0003 FIRE: 5 22:09:00 -755.826434 0.0003 FIRE: 6 22:09:00 -755.826434 0.0003 FIRE: 7 22:09:00 -755.826434 0.0002 FIRE: 8 22:09:00 -755.826434 0.0002 FIRE: 9 22:09:00 -755.826434 0.0002 FIRE: 10 22:09:00 -755.826434 0.0001 FIRE: 11 22:09:00 -755.826434 0.0001 FIRE: 12 22:09:00 -755.826434 0.0001 FIRE: 13 22:09:00 -755.826434 0.0001 FIRE: 14 22:09:00 -755.826434 0.0001 FIRE: 15 22:09:00 -755.826434 0.0001 FIRE: 16 22:09:00 -755.826434 0.0001 FIRE: 17 22:09:00 -755.826434 0.0001 FIRE: 18 22:09:00 -755.826434 0.0001 FIRE: 19 22:09:00 -755.826434 0.0001 Optimization terminated successfully. Current function value: 2.811444 Iterations: 174 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 2.81144368913 Vacancy Formation Energy (unrelaxed): 2.97505050027 Unrelaxed Cell Volume: 4332.050029 Relaxed Cell Volume: 4330.1780835 Relaxation Volume: 1.87194550384 Relaxed Cell Vector: [16.299284093443447, 1.8633703844763104e-07, 16.299283760326198, 9.781733808175058e-08, -5.8229354256496e-07, 16.299283978911028] Unrelaxed Cell Vector: [16.30163460968, 0.0, 16.30163460968, 0.0, 0.0, 16.30163460968] Relaxed Cell: [[ 1.62992841e+01 0.00000000e+00 0.00000000e+00] [ 1.86337038e-07 1.62992838e+01 0.00000000e+00] [ 9.78173381e-08 -5.82293543e-07 1.62992840e+01]] Unrelaxed Cell: [[16.30163461 0. 0. ] [ 0. 16.30163461 0. ] [ 0. 0. 16.30163461]] Supercell Size: 5 Unrelaxed Cell: [[20.37704326 0. 0. ] [ 0. 20.37704326 0. ] [ 0. 0. 20.37704326]] Unrelaxed Cell Vector: [20.377043262100003, 0.0, 20.377043262100003, 0.0, 0.0, 20.377043262100003] Unrelaxed Cell Energy: -1487.52525014 Energy of Unrelaxed Cell With Vacancy: -1487.52525014 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:09:15 -1481.575149 0.4710 FIRE: 1 22:09:15 -1481.603096 0.4204 FIRE: 2 22:09:15 -1481.646844 0.3253 FIRE: 3 22:09:15 -1481.688276 0.1975 FIRE: 4 22:09:15 -1481.712798 0.0846 FIRE: 5 22:09:15 -1481.717260 0.0949 FIRE: 6 22:09:15 -1481.718230 0.0921 FIRE: 7 22:09:15 -1481.720040 0.0868 FIRE: 8 22:09:15 -1481.722455 0.0790 FIRE: 9 22:09:15 -1481.725167 0.0691 FIRE: 10 22:09:15 -1481.727836 0.0574 FIRE: 11 22:09:15 -1481.730163 0.0444 FIRE: 12 22:09:15 -1481.731939 0.0308 FIRE: 13 22:09:15 -1481.733187 0.0270 FIRE: 14 22:09:15 -1481.733873 0.0430 FIRE: 15 22:09:15 -1481.734233 0.0545 FIRE: 16 22:09:15 -1481.734651 0.0591 FIRE: 17 22:09:15 -1481.735420 0.0553 FIRE: 18 22:09:15 -1481.736529 0.0419 FIRE: 19 22:09:15 -1481.737540 0.0191 FIRE: 20 22:09:15 -1481.737815 0.0134 FIRE: 21 22:09:15 -1481.737876 0.0130 FIRE: 22 22:09:16 -1481.737990 0.0123 FIRE: 23 22:09:16 -1481.738143 0.0113 FIRE: 24 22:09:16 -1481.738319 0.0100 FIRE: 25 22:09:16 -1481.738498 0.0085 FIRE: 26 22:09:16 -1481.738665 0.0074 FIRE: 27 22:09:16 -1481.738808 0.0070 FIRE: 28 22:09:16 -1481.738934 0.0063 FIRE: 29 22:09:16 -1481.739038 0.0050 FIRE: 30 22:09:16 -1481.739118 0.0043 FIRE: 31 22:09:16 -1481.739174 0.0042 FIRE: 32 22:09:16 -1481.739201 0.0034 FIRE: 33 22:09:16 -1481.739204 0.0033 FIRE: 34 22:09:16 -1481.739210 0.0032 FIRE: 35 22:09:16 -1481.739219 0.0030 FIRE: 36 22:09:16 -1481.739230 0.0027 FIRE: 37 22:09:16 -1481.739241 0.0023 FIRE: 38 22:09:16 -1481.739253 0.0022 FIRE: 39 22:09:16 -1481.739265 0.0021 FIRE: 40 22:09:16 -1481.739276 0.0020 FIRE: 41 22:09:16 -1481.739286 0.0017 FIRE: 42 22:09:16 -1481.739294 0.0014 FIRE: 43 22:09:16 -1481.739300 0.0014 FIRE: 44 22:09:16 -1481.739304 0.0014 FIRE: 45 22:09:16 -1481.739308 0.0015 FIRE: 46 22:09:16 -1481.739313 0.0015 FIRE: 47 22:09:16 -1481.739319 0.0013 FIRE: 48 22:09:16 -1481.739325 0.0012 FIRE: 49 22:09:16 -1481.739332 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.810741 Iterations: 314 Function evaluations: 584 Current VFE: 2.810740757 Energy of Supercell: -1487.52525014 Unrelaxed Cell Volume: 8461.03521289 Current Relaxed Cell Volume: 8459.24787495 Current Relaxation Volume: 1.78733793753 Current Cell: [[ 2.03756082e+01 0.00000000e+00 0.00000000e+00] [-6.10728661e-07 2.03756083e+01 0.00000000e+00] [ 6.07159747e-07 -2.87595744e-07 2.03756084e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:09:53 -1481.739459 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.810741 Iterations: 105 Function evaluations: 270 Step Time Energy fmax FIRE: 0 22:10:11 -1481.739459 0.0009 FIRE: 1 22:10:11 -1481.739460 0.0008 FIRE: 2 22:10:11 -1481.739462 0.0007 FIRE: 3 22:10:11 -1481.739464 0.0006 FIRE: 4 22:10:11 -1481.739465 0.0005 FIRE: 5 22:10:11 -1481.739466 0.0004 FIRE: 6 22:10:11 -1481.739466 0.0004 FIRE: 7 22:10:11 -1481.739466 0.0004 FIRE: 8 22:10:11 -1481.739467 0.0004 FIRE: 9 22:10:11 -1481.739467 0.0003 FIRE: 10 22:10:12 -1481.739467 0.0003 FIRE: 11 22:10:12 -1481.739467 0.0002 FIRE: 12 22:10:12 -1481.739467 0.0001 FIRE: 13 22:10:12 -1481.739467 0.0001 FIRE: 14 22:10:12 -1481.739467 0.0001 FIRE: 15 22:10:12 -1481.739467 0.0002 FIRE: 16 22:10:12 -1481.739467 0.0002 FIRE: 17 22:10:12 -1481.739467 0.0002 FIRE: 18 22:10:12 -1481.739467 0.0002 FIRE: 19 22:10:12 -1481.739467 0.0002 Optimization terminated successfully. Current function value: 2.810733 Iterations: 167 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 2.81073250188 Vacancy Formation Energy (unrelaxed): 2.97505050027 Unrelaxed Cell Volume: 8461.03521289 Relaxed Cell Volume: 8459.24787495 Relaxation Volume: 1.78733793753 Relaxed Cell Vector: [20.375610179197437, -6.204157955883472e-07, 20.375611316646484, 6.242756934699198e-07, -2.9911679184581375e-07, 20.375611241982213] Unrelaxed Cell Vector: [20.377043262100003, 0.0, 20.377043262100003, 0.0, 0.0, 20.377043262100003] Relaxed Cell: [[ 2.03756102e+01 0.00000000e+00 0.00000000e+00] [-6.20415796e-07 2.03756113e+01 0.00000000e+00] [ 6.24275693e-07 -2.99116792e-07 2.03756112e+01]] Unrelaxed Cell: [[20.37704326 0. 0. ] [ 0. 20.37704326 0. ] [ 0. 0. 20.37704326]] Supercell Size: 6 Unrelaxed Cell: [[24.45245191 0. 0. ] [ 0. 24.45245191 0. ] [ 0. 0. 24.45245191]] Unrelaxed Cell Vector: [24.45245191452, 0.0, 24.45245191452, 0.0, 0.0, 24.45245191452] Unrelaxed Cell Energy: -2570.44363223 Energy of Unrelaxed Cell With Vacancy: -2570.44363223 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:10:39 -2564.493531 0.4710 FIRE: 1 22:10:39 -2564.521478 0.4204 FIRE: 2 22:10:39 -2564.565226 0.3253 FIRE: 3 22:10:39 -2564.606658 0.1975 FIRE: 4 22:10:39 -2564.631180 0.0846 FIRE: 5 22:10:39 -2564.635640 0.0949 FIRE: 6 22:10:39 -2564.636609 0.0921 FIRE: 7 22:10:39 -2564.638419 0.0868 FIRE: 8 22:10:39 -2564.640834 0.0790 FIRE: 9 22:10:39 -2564.643545 0.0691 FIRE: 10 22:10:39 -2564.646215 0.0574 FIRE: 11 22:10:40 -2564.648543 0.0444 FIRE: 12 22:10:40 -2564.650320 0.0308 FIRE: 13 22:10:40 -2564.651572 0.0270 FIRE: 14 22:10:40 -2564.652265 0.0430 FIRE: 15 22:10:40 -2564.652635 0.0545 FIRE: 16 22:10:40 -2564.653067 0.0592 FIRE: 17 22:10:40 -2564.653848 0.0553 FIRE: 18 22:10:40 -2564.654958 0.0419 FIRE: 19 22:10:40 -2564.655948 0.0191 FIRE: 20 22:10:40 -2564.656174 0.0132 FIRE: 21 22:10:40 -2564.656234 0.0128 FIRE: 22 22:10:40 -2564.656349 0.0121 FIRE: 23 22:10:40 -2564.656504 0.0111 FIRE: 24 22:10:40 -2564.656683 0.0098 FIRE: 25 22:10:40 -2564.656868 0.0082 FIRE: 26 22:10:40 -2564.657044 0.0074 FIRE: 27 22:10:40 -2564.657200 0.0071 FIRE: 28 22:10:41 -2564.657344 0.0065 FIRE: 29 22:10:41 -2564.657470 0.0053 FIRE: 30 22:10:41 -2564.657575 0.0046 FIRE: 31 22:10:41 -2564.657660 0.0042 FIRE: 32 22:10:41 -2564.657716 0.0035 FIRE: 33 22:10:41 -2564.657732 0.0051 FIRE: 34 22:10:41 -2564.657737 0.0051 FIRE: 35 22:10:41 -2564.657745 0.0049 FIRE: 36 22:10:41 -2564.657757 0.0047 FIRE: 37 22:10:41 -2564.657771 0.0044 FIRE: 38 22:10:41 -2564.657788 0.0040 FIRE: 39 22:10:41 -2564.657805 0.0036 FIRE: 40 22:10:41 -2564.657822 0.0031 FIRE: 41 22:10:41 -2564.657840 0.0026 FIRE: 42 22:10:41 -2564.657858 0.0020 FIRE: 43 22:10:41 -2564.657874 0.0021 FIRE: 44 22:10:41 -2564.657888 0.0021 FIRE: 45 22:10:41 -2564.657899 0.0019 FIRE: 46 22:10:41 -2564.657908 0.0015 FIRE: 47 22:10:42 -2564.657918 0.0016 FIRE: 48 22:10:42 -2564.657927 0.0015 FIRE: 49 22:10:42 -2564.657938 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: 2.810561 Iterations: 304 Function evaluations: 575 Current VFE: 2.81056100278 Energy of Supercell: -2570.44363223 Unrelaxed Cell Volume: 14620.6688479 Current Relaxed Cell Volume: 14618.8784495 Current Relaxation Volume: 1.790398332 Current Cell: [[ 2.44514554e+01 0.00000000e+00 0.00000000e+00] [-1.24981693e-07 2.44514523e+01 0.00000000e+00] [ 5.43030630e-07 -1.02243271e-06 2.44514535e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:11:35 -2564.658021 0.0019 FIRE: 1 22:11:35 -2564.658023 0.0017 FIRE: 2 22:11:35 -2564.658027 0.0015 FIRE: 3 22:11:35 -2564.658031 0.0011 FIRE: 4 22:11:35 -2564.658035 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.810546 Iterations: 140 Function evaluations: 322 Current VFE: 2.8105463683 Energy of Supercell: -2570.44363223 Unrelaxed Cell Volume: 14620.6688479 Current Relaxed Cell Volume: 14618.8830272 Current Relaxation Volume: 1.78582063057 Current Cell: [[ 2.44514576e+01 0.00000000e+00 0.00000000e+00] [-1.26203614e-07 2.44514554e+01 0.00000000e+00] [ 5.51140035e-07 -1.03737631e-06 2.44514558e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:12:07 -2564.658035 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.810546 Iterations: 124 Function evaluations: 299 Step Time Energy fmax FIRE: 0 22:12:37 -2564.658035 0.0006 FIRE: 1 22:12:37 -2564.658036 0.0006 FIRE: 2 22:12:37 -2564.658037 0.0005 FIRE: 3 22:12:37 -2564.658038 0.0005 FIRE: 4 22:12:37 -2564.658040 0.0004 FIRE: 5 22:12:37 -2564.658041 0.0003 FIRE: 6 22:12:37 -2564.658042 0.0002 FIRE: 7 22:12:37 -2564.658043 0.0002 FIRE: 8 22:12:37 -2564.658044 0.0003 FIRE: 9 22:12:37 -2564.658045 0.0004 FIRE: 10 22:12:37 -2564.658046 0.0004 FIRE: 11 22:12:37 -2564.658047 0.0003 FIRE: 12 22:12:37 -2564.658047 0.0002 FIRE: 13 22:12:37 -2564.658048 0.0001 FIRE: 14 22:12:37 -2564.658048 0.0001 FIRE: 15 22:12:37 -2564.658048 0.0001 FIRE: 16 22:12:37 -2564.658048 0.0001 FIRE: 17 22:12:37 -2564.658048 0.0001 FIRE: 18 22:12:38 -2564.658048 0.0000 FIRE: 19 22:12:38 -2564.658048 0.0000 Optimization terminated successfully. Current function value: 2.810534 Iterations: 177 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 2.81053374178 Vacancy Formation Energy (unrelaxed): 2.97505050025 Unrelaxed Cell Volume: 14620.6688479 Relaxed Cell Volume: 14618.8830272 Relaxation Volume: 1.78582063057 Relaxed Cell Vector: [24.45145680755656, -1.3118147518682108e-07, 24.451455429354823, 5.598936311756322e-07, -1.0210904049145455e-06, 24.451455831913865] Unrelaxed Cell Vector: [24.45245191452, 0.0, 24.45245191452, 0.0, 0.0, 24.45245191452] Relaxed Cell: [[ 2.44514568e+01 0.00000000e+00 0.00000000e+00] [-1.31181475e-07 2.44514554e+01 0.00000000e+00] [ 5.59893631e-07 -1.02109040e-06 2.44514558e+01]] Unrelaxed Cell: [[24.45245191 0. 0. ] [ 0. 24.45245191 0. ] [ 0. 0. 24.45245191]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [2.975050500273369, 2.9750505002739374, 2.9750505002480168] Formation Energy By Size: [2.8114436891266905, 2.810732501884104, 2.810533741778727] Relaxation Volume By Size: [1.8719455038362867, 1.7873379375323566, 1.785820630570015] [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: [2.9750505 2.9750505] Fitting Results: (array([ 2.9750505e+00, -7.4458428e-11]), 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: [2.81144369 2.8107325 ] Fitting Results: (array([2.80998634, 0.09327046]), 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: [1.8719455 1.78733794] Fitting Results: (array([ 1.69856934, 11.09607427]), 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: [2.9750505 2.9750505] Fitting Results: (array([2.97505050e+00, 7.69065104e-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: [2.8107325 2.81053374] Fitting Results: (array([2.81026072, 0.05897278]), 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: [1.78733794 1.78582063] Fitting Results: (array([1.78373642, 0.45018998]), 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: [2.9750505 2.9750505 2.9750505] Fitting Results: (array([2.9750505e+00, 1.9002666e-09]), array([2.09154716e-22]), 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: [2.81144369 2.8107325 2.81053374] Fitting Results: (array([2.81010701, 0.08454863]), array([4.0803894e-09]), 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: [1.8719455 1.78733794 1.78582063] Fitting Results: (array([1.73602676, 8.38884787]), array([0.00039313]), 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: [2.9750505 2.9750505 2.9750505] Fitting Results: (array([ 2.97505050e+00, 4.13684838e-08, -1.37019785e-07]), 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: [2.81144369 2.8107325 2.81053374] Fitting Results: (array([ 2.81048241, -0.0897783 , 0.60520186]), 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: [1.8719455 1.78733794 1.78582063] Fitting Results: (array([ 1.8525469 , -45.72164472, 187.85262104]), 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: [2.9750505 2.9750505 2.9750505] Fitting Results: (array([ 2.97505050e+00, 2.27318052e-08, -2.64860091e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [2.81144369 2.8107325 2.81053374] Fitting Results: (array([ 2.81041784, -0.00746207, 1.16985894]), 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: [1.8719455 1.78733794 1.78582063] Fitting Results: (array([ 1.83250715, -20.17096285, 363.12027878]), 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: [2.9750505 2.9750505 2.9750505] Fitting Results: (array([ 2.97505050e+00, 1.66099808e-08, -7.06216565e-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: [2.81144369 2.8107325 2.81053374] Fitting Results: (array([2.81037625, 0.01957738, 3.1192837 ]), 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: [1.8719455 1.78733794 1.78582063] Fitting Results: (array([ 1.81959624, -11.77800891, 968.21516083]), 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([2.9750505002745316, 2.9750505002124124]) list([2.975050500247211]) list([2.975050500162223]) list([2.9750505001768404]) list([2.975050500186256])] Formation Energy Fits By Size: [list([2.809986338219749, 2.810260719655957]) list([2.810107014197704]) list([2.810482405319646]) list([2.810417843567793]) list([2.810376248681726])] Relaxation Volume Fits By Size: [list([1.6985693433774125, 1.783736417709656]) list([1.7360267607836137]) list([1.8525469016072307]) list([1.8325071511228728]) list([1.819596238481126])] [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" 2.9750505002124124 "source-unit" "eV" "source-std-uncert-value" 1.2626523585012978e-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" 4.07540865242 "source-unit" "angstrom" } "host-b" { "source-value" 4.07540865242 "source-unit" "angstrom" } "host-c" { "source-value" 4.07540865242 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.9750505002692362 "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" 4.07540865242 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.07540865242 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.07540865242 "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" [ "Ag" ] } } { "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" 2.810260719655957 "source-unit" "eV" "source-std-uncert-value" 0.00022204495622093137 } "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" 4.07540865242 "source-unit" "angstrom" } "host-b" { "source-value" 4.07540865242 "source-unit" "angstrom" } "host-c" { "source-value" 4.07540865242 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.9750505002692362 "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" 4.07540865242 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.07540865242 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.07540865242 "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" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.783736417709656 "source-unit" "angstrom^3" "source-std-uncert-value" 0.06881233166189704 } "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" 4.07540865242 "source-unit" "angstrom" } "host-b" { "source-value" 4.07540865242 "source-unit" "angstrom" } "host-c" { "source-value" 4.07540865242 "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" [ "Ag" ] } } ]