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: Ca fcc Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ca__MO_159753408472_001 [5.559938669199999] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[22.23975468 0. 0. ] [ 0. 22.23975468 0. ] [ 0. 0. 22.23975468]] Unrelaxed Cell Vector: [22.239754676799997, 0.0, 22.239754676799997, 0.0, 0.0, 22.239754676799997] Unrelaxed Cell Energy: -475.202592399 Energy of Unrelaxed Cell With Vacancy: -475.202592399 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:15:59 -471.490072 0.2931 FIRE: 1 22:15:59 -471.500836 0.2848 FIRE: 2 22:15:59 -471.521089 0.2685 FIRE: 3 22:15:59 -471.548453 0.2445 FIRE: 4 22:15:59 -471.579774 0.2138 FIRE: 5 22:15:59 -471.611560 0.1771 FIRE: 6 22:15:59 -471.640463 0.1358 FIRE: 7 22:15:59 -471.663780 0.0914 FIRE: 8 22:15:59 -471.681158 0.0487 FIRE: 9 22:15:59 -471.690128 0.0528 FIRE: 10 22:15:59 -471.690880 0.0581 FIRE: 11 22:15:59 -471.691444 0.0569 FIRE: 12 22:15:59 -471.692536 0.0546 FIRE: 13 22:15:59 -471.694089 0.0511 FIRE: 14 22:15:59 -471.696007 0.0466 FIRE: 15 22:15:59 -471.698174 0.0411 FIRE: 16 22:15:59 -471.700462 0.0372 FIRE: 17 22:15:59 -471.702741 0.0331 FIRE: 18 22:15:59 -471.705102 0.0282 FIRE: 19 22:16:00 -471.707358 0.0224 FIRE: 20 22:16:00 -471.709278 0.0158 FIRE: 21 22:16:00 -471.710666 0.0130 FIRE: 22 22:16:00 -471.711483 0.0236 FIRE: 23 22:16:00 -471.711937 0.0319 FIRE: 24 22:16:00 -471.712387 0.0367 FIRE: 25 22:16:00 -471.713162 0.0371 FIRE: 26 22:16:00 -471.714359 0.0322 FIRE: 27 22:16:00 -471.715674 0.0218 FIRE: 28 22:16:00 -471.716445 0.0070 FIRE: 29 22:16:00 -471.716141 0.0109 FIRE: 30 22:16:00 -471.716224 0.0104 FIRE: 31 22:16:00 -471.716379 0.0095 FIRE: 32 22:16:00 -471.716583 0.0082 FIRE: 33 22:16:00 -471.716808 0.0067 FIRE: 34 22:16:00 -471.717024 0.0049 FIRE: 35 22:16:00 -471.717209 0.0039 FIRE: 36 22:16:00 -471.717349 0.0043 FIRE: 37 22:16:00 -471.717454 0.0049 FIRE: 38 22:16:00 -471.717526 0.0050 FIRE: 39 22:16:00 -471.717582 0.0046 FIRE: 40 22:16:00 -471.717635 0.0039 FIRE: 41 22:16:00 -471.717681 0.0029 FIRE: 42 22:16:00 -471.717689 0.0032 FIRE: 43 22:16:00 -471.717693 0.0032 FIRE: 44 22:16:00 -471.717701 0.0030 FIRE: 45 22:16:00 -471.717711 0.0028 FIRE: 46 22:16:00 -471.717724 0.0025 FIRE: 47 22:16:01 -471.717738 0.0022 FIRE: 48 22:16:01 -471.717752 0.0018 FIRE: 49 22:16:01 -471.717765 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.628066 Iterations: 349 Function evaluations: 635 Current VFE: 1.62806628675 Energy of Supercell: -475.202592399 Unrelaxed Cell Volume: 10999.9314045 Current Relaxed Cell Volume: 10989.842428 Current Relaxation Volume: 10.0889764732 Current Cell: [[2.22329523e+01 0.00000000e+00 0.00000000e+00] [3.50975373e-05 2.22329556e+01 0.00000000e+00] [5.20643488e-05 4.66404940e-05 2.22329519e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:45 -471.718266 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.628066 Iterations: 214 Function evaluations: 439 Step Time Energy fmax FIRE: 0 22:17:16 -471.718266 0.0010 FIRE: 1 22:17:16 -471.718267 0.0009 FIRE: 2 22:17:16 -471.718268 0.0009 FIRE: 3 22:17:17 -471.718271 0.0009 FIRE: 4 22:17:17 -471.718274 0.0008 FIRE: 5 22:17:17 -471.718277 0.0008 FIRE: 6 22:17:17 -471.718280 0.0007 FIRE: 7 22:17:17 -471.718283 0.0007 FIRE: 8 22:17:17 -471.718287 0.0006 FIRE: 9 22:17:17 -471.718290 0.0005 FIRE: 10 22:17:17 -471.718292 0.0003 FIRE: 11 22:17:17 -471.718293 0.0002 FIRE: 12 22:17:17 -471.718293 0.0002 FIRE: 13 22:17:17 -471.718293 0.0002 FIRE: 14 22:17:17 -471.718293 0.0002 FIRE: 15 22:17:17 -471.718293 0.0002 FIRE: 16 22:17:17 -471.718293 0.0002 FIRE: 17 22:17:17 -471.718293 0.0002 FIRE: 18 22:17:17 -471.718293 0.0002 FIRE: 19 22:17:17 -471.718293 0.0002 Optimization terminated successfully. Current function value: 1.628039 Iterations: 296 Function evaluations: 591 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.62803886822 Vacancy Formation Energy (unrelaxed): 1.85626012655 Unrelaxed Cell Volume: 10999.9314045 Relaxed Cell Volume: 10989.842428 Relaxation Volume: 10.0889764732 Relaxed Cell Vector: [22.23293588766343, 4.347638104488384e-05, 22.232932636527664, 7.39139128515179e-06, 6.973112309131987e-07, 22.232932669717332] Unrelaxed Cell Vector: [22.239754676799997, 0.0, 22.239754676799997, 0.0, 0.0, 22.239754676799997] Relaxed Cell: [[2.22329359e+01 0.00000000e+00 0.00000000e+00] [4.34763810e-05 2.22329326e+01 0.00000000e+00] [7.39139129e-06 6.97311231e-07 2.22329327e+01]] Unrelaxed Cell: [[22.23975468 0. 0. ] [ 0. 22.23975468 0. ] [ 0. 0. 22.23975468]] Supercell Size: 5 Unrelaxed Cell: [[27.79969335 0. 0. ] [ 0. 27.79969335 0. ] [ 0. 0. 27.79969335]] Unrelaxed Cell Vector: [27.799693345999998, 0.0, 27.799693345999998, 0.0, 0.0, 27.799693345999998] Unrelaxed Cell Energy: -928.130063279 Energy of Unrelaxed Cell With Vacancy: -928.130063279 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:59 -924.417543 0.2931 FIRE: 1 22:17:59 -924.428308 0.2848 FIRE: 2 22:18:00 -924.448562 0.2685 FIRE: 3 22:18:00 -924.475929 0.2445 FIRE: 4 22:18:00 -924.507255 0.2138 FIRE: 5 22:18:00 -924.539048 0.1771 FIRE: 6 22:18:00 -924.567962 0.1358 FIRE: 7 22:18:00 -924.591298 0.0914 FIRE: 8 22:18:00 -924.608709 0.0487 FIRE: 9 22:18:00 -924.617740 0.0528 FIRE: 10 22:18:00 -924.618588 0.0580 FIRE: 11 22:18:00 -924.619154 0.0568 FIRE: 12 22:18:00 -924.620250 0.0545 FIRE: 13 22:18:00 -924.621808 0.0510 FIRE: 14 22:18:00 -924.623732 0.0465 FIRE: 15 22:18:00 -924.625905 0.0410 FIRE: 16 22:18:00 -924.628197 0.0371 FIRE: 17 22:18:00 -924.630478 0.0330 FIRE: 18 22:18:00 -924.632837 0.0281 FIRE: 19 22:18:00 -924.635082 0.0222 FIRE: 20 22:18:01 -924.636978 0.0156 FIRE: 21 22:18:01 -924.638323 0.0131 FIRE: 22 22:18:01 -924.639081 0.0237 FIRE: 23 22:18:01 -924.639469 0.0319 FIRE: 24 22:18:01 -924.639869 0.0367 FIRE: 25 22:18:01 -924.640645 0.0370 FIRE: 26 22:18:01 -924.641933 0.0321 FIRE: 27 22:18:01 -924.643469 0.0217 FIRE: 28 22:18:01 -924.644593 0.0071 FIRE: 29 22:18:01 -924.644677 0.0108 FIRE: 30 22:18:01 -924.644754 0.0104 FIRE: 31 22:18:01 -924.644899 0.0095 FIRE: 32 22:18:01 -924.645091 0.0083 FIRE: 33 22:18:01 -924.645305 0.0067 FIRE: 34 22:18:01 -924.645514 0.0049 FIRE: 35 22:18:01 -924.645700 0.0039 FIRE: 36 22:18:01 -924.645850 0.0035 FIRE: 37 22:18:01 -924.645976 0.0040 FIRE: 38 22:18:02 -924.646080 0.0040 FIRE: 39 22:18:02 -924.646175 0.0040 FIRE: 40 22:18:02 -924.646270 0.0034 FIRE: 41 22:18:02 -924.646354 0.0024 FIRE: 42 22:18:02 -924.646395 0.0014 FIRE: 43 22:18:02 -924.646399 0.0013 FIRE: 44 22:18:02 -924.646405 0.0013 FIRE: 45 22:18:02 -924.646415 0.0013 FIRE: 46 22:18:02 -924.646426 0.0013 FIRE: 47 22:18:02 -924.646439 0.0013 FIRE: 48 22:18:02 -924.646453 0.0012 FIRE: 49 22:18:02 -924.646466 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.627074 Iterations: 302 Function evaluations: 567 Current VFE: 1.62707367512 Energy of Supercell: -928.130063279 Unrelaxed Cell Volume: 21484.2410244 Current Relaxed Cell Volume: 21474.1669801 Current Relaxation Volume: 10.0740443501 Current Cell: [[2.77953414e+01 0.00000000e+00 0.00000000e+00] [2.34143983e-05 2.77953448e+01 0.00000000e+00] [3.33407356e-05 1.95233748e-05 2.77953565e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:22 -924.646729 0.0011 FIRE: 1 22:19:22 -924.646731 0.0011 FIRE: 2 22:19:22 -924.646733 0.0011 FIRE: 3 22:19:23 -924.646736 0.0010 FIRE: 4 22:19:23 -924.646740 0.0010 FIRE: 5 22:19:23 -924.646745 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.627059 Iterations: 198 Function evaluations: 423 Current VFE: 1.62705863349 Energy of Supercell: -928.130063279 Unrelaxed Cell Volume: 21484.2410244 Current Relaxed Cell Volume: 21474.1555853 Current Relaxation Volume: 10.0854391099 Current Cell: [[2.77953431e+01 0.00000000e+00 0.00000000e+00] [2.62824875e-05 2.77953358e+01 0.00000000e+00] [8.62408549e-06 2.42653384e-05 2.77953490e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:17 -924.646745 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.627059 Iterations: 200 Function evaluations: 399 Step Time Energy fmax FIRE: 0 22:21:12 -924.646745 0.0010 FIRE: 1 22:21:12 -924.646745 0.0010 FIRE: 2 22:21:12 -924.646747 0.0009 FIRE: 3 22:21:13 -924.646749 0.0009 FIRE: 4 22:21:13 -924.646752 0.0009 FIRE: 5 22:21:13 -924.646756 0.0008 FIRE: 6 22:21:13 -924.646760 0.0008 FIRE: 7 22:21:13 -924.646764 0.0007 FIRE: 8 22:21:13 -924.646769 0.0007 FIRE: 9 22:21:13 -924.646775 0.0006 FIRE: 10 22:21:13 -924.646781 0.0005 FIRE: 11 22:21:13 -924.646787 0.0004 FIRE: 12 22:21:13 -924.646794 0.0004 FIRE: 13 22:21:13 -924.646801 0.0003 FIRE: 14 22:21:13 -924.646808 0.0003 FIRE: 15 22:21:13 -924.646814 0.0003 FIRE: 16 22:21:13 -924.646819 0.0003 FIRE: 17 22:21:14 -924.646823 0.0002 FIRE: 18 22:21:14 -924.646824 0.0002 FIRE: 19 22:21:14 -924.646824 0.0002 Optimization terminated successfully. Current function value: 1.626979 Iterations: 185 Function evaluations: 448 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.62697943875 Vacancy Formation Energy (unrelaxed): 1.85626012655 Unrelaxed Cell Volume: 21484.2410244 Relaxed Cell Volume: 21474.1555853 Relaxation Volume: 10.0854391099 Relaxed Cell Vector: [27.795313991601372, 2.5910279500888516e-05, 27.79531457017269, 8.838807736071763e-06, 2.4913614350389073e-05, 27.79531462403196] Unrelaxed Cell Vector: [27.799693345999998, 0.0, 27.799693345999998, 0.0, 0.0, 27.799693345999998] Relaxed Cell: [[2.77953140e+01 0.00000000e+00 0.00000000e+00] [2.59102795e-05 2.77953146e+01 0.00000000e+00] [8.83880774e-06 2.49136144e-05 2.77953146e+01]] Unrelaxed Cell: [[27.79969335 0. 0. ] [ 0. 27.79969335 0. ] [ 0. 0. 27.79969335]] Supercell Size: 6 Unrelaxed Cell: [[33.35963202 0. 0. ] [ 0. 33.35963202 0. ] [ 0. 0. 33.35963202]] Unrelaxed Cell Vector: [33.35963201519999, 0.0, 33.35963201519999, 0.0, 0.0, 33.35963201519999] Unrelaxed Cell Energy: -1603.80874934 Energy of Unrelaxed Cell With Vacancy: -1603.80874934 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:17 -1600.096229 0.2931 FIRE: 1 22:22:17 -1600.106994 0.2848 FIRE: 2 22:22:18 -1600.127248 0.2685 FIRE: 3 22:22:18 -1600.154615 0.2445 FIRE: 4 22:22:18 -1600.185941 0.2138 FIRE: 5 22:22:18 -1600.217734 0.1771 FIRE: 6 22:22:18 -1600.246648 0.1358 FIRE: 7 22:22:18 -1600.269983 0.0914 FIRE: 8 22:22:18 -1600.287393 0.0487 FIRE: 9 22:22:18 -1600.296422 0.0528 FIRE: 10 22:22:18 -1600.297270 0.0580 FIRE: 11 22:22:18 -1600.297836 0.0568 FIRE: 12 22:22:18 -1600.298933 0.0545 FIRE: 13 22:22:19 -1600.300492 0.0510 FIRE: 14 22:22:19 -1600.302417 0.0465 FIRE: 15 22:22:19 -1600.304592 0.0410 FIRE: 16 22:22:19 -1600.306887 0.0372 FIRE: 17 22:22:19 -1600.309170 0.0331 FIRE: 18 22:22:19 -1600.311533 0.0281 FIRE: 19 22:22:19 -1600.313785 0.0222 FIRE: 20 22:22:19 -1600.315690 0.0156 FIRE: 21 22:22:19 -1600.317047 0.0131 FIRE: 22 22:22:19 -1600.317819 0.0237 FIRE: 23 22:22:19 -1600.318221 0.0319 FIRE: 24 22:22:20 -1600.318628 0.0367 FIRE: 25 22:22:20 -1600.319398 0.0370 FIRE: 26 22:22:20 -1600.320659 0.0321 FIRE: 27 22:22:20 -1600.322145 0.0217 FIRE: 28 22:22:20 -1600.323204 0.0069 FIRE: 29 22:22:20 -1600.323259 0.0109 FIRE: 30 22:22:20 -1600.323343 0.0104 FIRE: 31 22:22:20 -1600.323500 0.0095 FIRE: 32 22:22:20 -1600.323709 0.0083 FIRE: 33 22:22:20 -1600.323943 0.0067 FIRE: 34 22:22:20 -1600.324176 0.0050 FIRE: 35 22:22:21 -1600.324385 0.0032 FIRE: 36 22:22:21 -1600.324558 0.0037 FIRE: 37 22:22:21 -1600.324707 0.0041 FIRE: 38 22:22:21 -1600.324837 0.0042 FIRE: 39 22:22:21 -1600.324958 0.0042 FIRE: 40 22:22:21 -1600.325083 0.0035 FIRE: 41 22:22:21 -1600.325205 0.0023 FIRE: 42 22:22:21 -1600.325290 0.0017 FIRE: 43 22:22:21 -1600.325311 0.0036 FIRE: 44 22:22:21 -1600.325319 0.0035 FIRE: 45 22:22:21 -1600.325332 0.0034 FIRE: 46 22:22:22 -1600.325351 0.0031 FIRE: 47 22:22:22 -1600.325373 0.0028 FIRE: 48 22:22:22 -1600.325397 0.0025 FIRE: 49 22:22:22 -1600.325422 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.626899 Iterations: 257 Function evaluations: 505 Current VFE: 1.6268994543 Energy of Supercell: -1603.80874934 Unrelaxed Cell Volume: 37124.7684902 Current Relaxed Cell Volume: 37114.7190361 Current Relaxation Volume: 10.0494540635 Current Cell: [[3.33566247e+01 0.00000000e+00 0.00000000e+00] [4.45748774e-05 3.33566204e+01 0.00000000e+00] [1.44917332e-05 3.36871867e-05 3.33566198e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:24:13 -1600.325590 0.0017 FIRE: 1 22:24:13 -1600.325592 0.0017 FIRE: 2 22:24:14 -1600.325597 0.0016 FIRE: 3 22:24:14 -1600.325603 0.0016 FIRE: 4 22:24:14 -1600.325612 0.0015 FIRE: 5 22:24:14 -1600.325622 0.0015 FIRE: 6 22:24:14 -1600.325633 0.0014 FIRE: 7 22:24:14 -1600.325644 0.0013 FIRE: 8 22:24:14 -1600.325658 0.0012 FIRE: 9 22:24:14 -1600.325673 0.0010 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.626816 Iterations: 201 Function evaluations: 421 Current VFE: 1.62681610665 Energy of Supercell: -1603.80874934 Unrelaxed Cell Volume: 37124.7684902 Current Relaxed Cell Volume: 37114.6900683 Current Relaxation Volume: 10.0784218742 Current Cell: [[3.33566156e+01 0.00000000e+00 0.00000000e+00] [9.46557691e-06 3.33566083e+01 0.00000000e+00] [1.95246897e-05 3.92038380e-05 3.33566150e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:25:50 -1600.325673 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.626816 Iterations: 178 Function evaluations: 391 Step Time Energy fmax FIRE: 0 22:27:20 -1600.325673 0.0010 FIRE: 1 22:27:20 -1600.325674 0.0010 FIRE: 2 22:27:20 -1600.325676 0.0010 FIRE: 3 22:27:20 -1600.325679 0.0009 FIRE: 4 22:27:20 -1600.325682 0.0009 FIRE: 5 22:27:20 -1600.325687 0.0008 FIRE: 6 22:27:20 -1600.325692 0.0008 FIRE: 7 22:27:21 -1600.325698 0.0007 FIRE: 8 22:27:21 -1600.325705 0.0007 FIRE: 9 22:27:21 -1600.325713 0.0006 FIRE: 10 22:27:21 -1600.325722 0.0006 FIRE: 11 22:27:21 -1600.325733 0.0005 FIRE: 12 22:27:21 -1600.325745 0.0005 FIRE: 13 22:27:21 -1600.325758 0.0005 FIRE: 14 22:27:21 -1600.325772 0.0004 FIRE: 15 22:27:21 -1600.325786 0.0004 FIRE: 16 22:27:22 -1600.325799 0.0003 FIRE: 17 22:27:22 -1600.325811 0.0002 FIRE: 18 22:27:22 -1600.325820 0.0001 FIRE: 19 22:27:22 -1600.325824 0.0001 Optimization terminated successfully. Current function value: 1.626667 Iterations: 201 Function evaluations: 457 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.62666724848 Vacancy Formation Energy (unrelaxed): 1.85626012655 Unrelaxed Cell Volume: 37124.7684902 Relaxed Cell Volume: 37114.6900683 Relaxation Volume: 10.0784218742 Relaxed Cell Vector: [33.35658837078297, 9.67364157169108e-06, 33.35658611772883, 1.9967292382787964e-05, 3.8014884202611674e-05, 33.35659172764049] Unrelaxed Cell Vector: [33.35963201519999, 0.0, 33.35963201519999, 0.0, 0.0, 33.35963201519999] Relaxed Cell: [[3.33565884e+01 0.00000000e+00 0.00000000e+00] [9.67364157e-06 3.33565861e+01 0.00000000e+00] [1.99672924e-05 3.80148842e-05 3.33565917e+01]] Unrelaxed Cell: [[33.35963202 0. 0. ] [ 0. 33.35963202 0. ] [ 0. 0. 33.35963202]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.8562601265549574, 1.8562601265524563, 1.8562601265455214] Formation Energy By Size: [1.6280388682245643, 1.6269794387477532, 1.6266672484775881] Relaxation Volume By Size: [10.088976473227376, 10.08543910991284, 10.07842187424103] [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: [1.85626013 1.85626013] Fitting Results: (array([1.85626013e+00, 3.27979434e-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: [1.62803887 1.62697944] Fitting Results: (array([1.62586791, 0.13894157]), 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: [10.08897647 10.08543911] Fitting Results: (array([10.08172778, 0.4639165 ]), 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: [1.85626013 1.85626013] Fitting Results: (array([1.85626013e+00, 2.05757339e-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: [1.62697944 1.62666725] Fitting Results: (array([1.62623842, 0.09262788]), 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: [10.08543911 10.07842187] Fitting Results: (array([10.06878281, 2.08203696]), 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: [1.85626013 1.85626013 1.85626013] Fitting Results: (array([1.85626013e+00, 7.67877266e-10]), array([1.037621e-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: [1.62803887 1.62697944 1.62666725] Fitting Results: (array([1.62603086, 0.1271641 ]), array([7.44030729e-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: [10.08897647 10.08543911 10.07842187] Fitting Results: (array([10.07603444, 0.87540119]), array([9.08225793e-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: [1.85626013 1.85626013 1.85626013] Fitting Results: (array([ 1.85626013e+00, 9.55877152e-09, -3.05188966e-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: [1.62803887 1.62697944 1.62666725] Fitting Results: (array([ 1.62653777, -0.10823734, 0.8172311 ]), 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: [10.08897647 10.08543911 10.07842187] Fitting Results: (array([ 10.05832397, 9.09992183, -28.55264633]), 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: [1.85626013 1.85626013 1.85626013] Fitting Results: (array([ 1.85626013e+00, 5.40775882e-09, -5.89932159e-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: [1.62803887 1.62697944 1.62666725] Fitting Results: (array([1.62645059, 0.00291794, 1.57971278]), 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: [10.08897647 10.08543911 10.07842187] Fitting Results: (array([ 10.06136991, 5.21634768, -55.19244202]), 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: [1.85626013 1.85626013 1.85626013] Fitting Results: (array([ 1.85626013e+00, 4.04422343e-09, -1.57298089e-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: [1.62803887 1.62697944 1.62666725] Fitting Results: (array([1.62639442, 0.03943052, 4.21210808]), 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: [10.08897647 10.08543911 10.07842187] Fitting Results: (array([ 10.0633323 , 3.94066121, -147.16379738]), 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([1.8562601265498309, 1.8562601265359957]) list([1.8562601265437466]) list([1.8562601265248175]) list([1.8562601265280736]) list([1.8562601265301697])] Formation Energy Fits By Size: [list([1.6258679061819177, 1.6262384156889]) list([1.626030860344249]) list([1.6265377677408985]) list([1.626450587124091]) list([1.6263944196918392])] Relaxation Volume Fits By Size: [list([10.081727777910702, 10.068782814252284]) list([10.076034440305019]) list([10.058323969442165]) list([10.061369909951193]) list([10.063332303238202])] [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" 1.8562601265359957 "source-unit" "eV" "source-std-uncert-value" 0.00014885817722643012 } "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" 5.559938669199999 "source-unit" "angstrom" } "host-b" { "source-value" 5.559938669199999 "source-unit" "angstrom" } "host-c" { "source-value" 5.559938669199999 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.8562601265610903 "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" 5.559938669199999 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.559938669199999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.559938669199999 "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" [ "Ca" ] } } { "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" 1.6262384156889 "source-unit" "eV" "source-std-uncert-value" 0.0003343208159281781 } "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" 5.559938669199999 "source-unit" "angstrom" } "host-b" { "source-value" 5.559938669199999 "source-unit" "angstrom" } "host-c" { "source-value" 5.559938669199999 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.8562601265610903 "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" 5.559938669199999 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.559938669199999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.559938669199999 "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" [ "Ca" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 10.068782814252284 "source-unit" "angstrom^3" "source-std-uncert-value" 0.08159246307997685 } "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" 5.559938669199999 "source-unit" "angstrom" } "host-b" { "source-value" 5.559938669199999 "source-unit" "angstrom" } "host-c" { "source-value" 5.559938669199999 "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" [ "Ca" ] } } ]