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: Mn bcc LennardJones612_UniversalShifted__MO_959249795837_002 [3.0599102079900002] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.29955104 0. 0. ] [ 0. 15.29955104 0. ] [ 0. 0. 15.29955104]] Unrelaxed Cell Vector: [15.299551039950002, 0.0, 15.299551039950002, 0.0, 0.0, 15.299551039950002] Unrelaxed Cell Energy: -1193.7674118 Energy of Unrelaxed Cell With Vacancy: -1193.7674118 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:33:55 -1184.217273 1.2059 FIRE: 1 01:33:55 -1184.343914 1.0016 FIRE: 2 01:33:55 -1184.530095 0.7001 FIRE: 3 01:33:55 -1184.725216 0.4767 FIRE: 4 01:33:55 -1184.919215 0.4349 FIRE: 5 01:33:55 -1185.107092 0.3035 FIRE: 6 01:33:55 -1185.281099 0.2610 FIRE: 7 01:33:55 -1185.436565 0.1996 FIRE: 8 01:33:55 -1185.579328 0.1921 FIRE: 9 01:33:55 -1185.680106 0.1957 FIRE: 10 01:33:55 -1185.708227 0.2104 FIRE: 11 01:33:55 -1185.715571 0.1941 FIRE: 12 01:33:55 -1185.727914 0.1636 FIRE: 13 01:33:55 -1185.741758 0.1225 FIRE: 14 01:33:55 -1185.754119 0.0834 FIRE: 15 01:33:55 -1185.763608 0.0812 FIRE: 16 01:33:55 -1185.770221 0.0997 FIRE: 17 01:33:55 -1185.774241 0.1044 FIRE: 18 01:33:55 -1185.775888 0.0865 FIRE: 19 01:33:55 -1185.776127 0.0846 FIRE: 20 01:33:55 -1185.776578 0.0808 FIRE: 21 01:33:55 -1185.777195 0.0753 FIRE: 22 01:33:55 -1185.777914 0.0682 FIRE: 23 01:33:55 -1185.778670 0.0597 FIRE: 24 01:33:55 -1185.779397 0.0501 FIRE: 25 01:33:55 -1185.780045 0.0396 FIRE: 26 01:33:55 -1185.780625 0.0275 FIRE: 27 01:33:55 -1185.781072 0.0150 FIRE: 28 01:33:55 -1185.781333 0.0151 FIRE: 29 01:33:55 -1185.781400 0.0172 FIRE: 30 01:33:55 -1185.781412 0.0169 FIRE: 31 01:33:55 -1185.781435 0.0164 FIRE: 32 01:33:55 -1185.781468 0.0159 FIRE: 33 01:33:55 -1185.781509 0.0151 FIRE: 34 01:33:55 -1185.781556 0.0142 FIRE: 35 01:33:55 -1185.781606 0.0132 FIRE: 36 01:33:55 -1185.781656 0.0120 FIRE: 37 01:33:55 -1185.781709 0.0106 FIRE: 38 01:33:55 -1185.781763 0.0088 FIRE: 39 01:33:55 -1185.781813 0.0068 FIRE: 40 01:33:55 -1185.781856 0.0058 FIRE: 41 01:33:55 -1185.781890 0.0074 FIRE: 42 01:33:55 -1185.781919 0.0089 FIRE: 43 01:33:55 -1185.781947 0.0095 FIRE: 44 01:33:55 -1185.781978 0.0090 FIRE: 45 01:33:55 -1185.782014 0.0082 FIRE: 46 01:33:55 -1185.782047 0.0062 FIRE: 47 01:33:55 -1185.782064 0.0030 FIRE: 48 01:33:55 -1185.782065 0.0029 FIRE: 49 01:33:55 -1185.782067 0.0028 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -39.644138 Iterations: 448 Function evaluations: 794 Current VFE: -39.6441381838 Energy of Supercell: -1193.7674118 Unrelaxed Cell Volume: 3581.26171808 Current Relaxed Cell Volume: 3507.29309863 Current Relaxation Volume: 73.9686194524 Current Cell: [[ 1.36143237e+01 0.00000000e+00 0.00000000e+00] [-1.28746418e-03 1.89225600e+01 0.00000000e+00] [-1.01240009e-03 -7.02070056e-04 1.36143245e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:34:09 -1228.636480 7.6355 FIRE: 1 01:34:09 -1232.500777 3.4673 FIRE: 2 01:34:09 -1234.731442 2.3227 FIRE: 3 01:34:09 -1236.052258 1.6981 FIRE: 4 01:34:09 -1236.786280 1.3015 FIRE: 5 01:34:09 -1237.067141 1.2704 FIRE: 6 01:34:09 -1237.170658 1.1689 FIRE: 7 01:34:09 -1237.341866 0.9775 FIRE: 8 01:34:09 -1237.524510 0.7216 FIRE: 9 01:34:09 -1237.665486 0.4600 FIRE: 10 01:34:09 -1237.737488 0.3771 FIRE: 11 01:34:09 -1237.751924 0.5357 FIRE: 12 01:34:09 -1237.756082 0.5253 FIRE: 13 01:34:09 -1237.764014 0.5048 FIRE: 14 01:34:09 -1237.774999 0.4750 FIRE: 15 01:34:09 -1237.788065 0.4368 FIRE: 16 01:34:09 -1237.802114 0.3917 FIRE: 17 01:34:09 -1237.816060 0.3417 FIRE: 18 01:34:09 -1237.828980 0.2895 FIRE: 19 01:34:09 -1237.841322 0.2338 FIRE: 20 01:34:09 -1237.852271 0.2083 FIRE: 21 01:34:09 -1237.861606 0.2521 FIRE: 22 01:34:09 -1237.870051 0.2806 FIRE: 23 01:34:09 -1237.879021 0.2865 FIRE: 24 01:34:09 -1237.889739 0.2643 FIRE: 25 01:34:09 -1237.902102 0.2111 FIRE: 26 01:34:09 -1237.913837 0.1282 FIRE: 27 01:34:09 -1237.920907 0.0872 FIRE: 28 01:34:09 -1237.920512 0.0880 FIRE: 29 01:34:09 -1237.920873 0.0853 FIRE: 30 01:34:09 -1237.921531 0.0800 FIRE: 31 01:34:09 -1237.922374 0.0725 FIRE: 32 01:34:09 -1237.923260 0.0632 FIRE: 33 01:34:09 -1237.924052 0.0525 FIRE: 34 01:34:09 -1237.924651 0.0411 FIRE: 35 01:34:09 -1237.925022 0.0300 FIRE: 36 01:34:09 -1237.925229 0.0261 FIRE: 37 01:34:09 -1237.925361 0.0360 FIRE: 38 01:34:09 -1237.925550 0.0410 FIRE: 39 01:34:09 -1237.925899 0.0395 FIRE: 40 01:34:09 -1237.926390 0.0304 FIRE: 41 01:34:09 -1237.926839 0.0165 FIRE: 42 01:34:09 -1237.926971 0.0183 FIRE: 43 01:34:09 -1237.926983 0.0174 FIRE: 44 01:34:09 -1237.927006 0.0157 FIRE: 45 01:34:09 -1237.927036 0.0145 FIRE: 46 01:34:09 -1237.927069 0.0132 FIRE: 47 01:34:09 -1237.927100 0.0116 FIRE: 48 01:34:09 -1237.927127 0.0099 FIRE: 49 01:34:09 -1237.927148 0.0080 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -49.581792 Iterations: 389 Function evaluations: 717 Current VFE: -49.5817924761 Energy of Supercell: -1193.7674118 Unrelaxed Cell Volume: 3581.26171808 Current Relaxed Cell Volume: 3492.2722179 Current Relaxation Volume: 88.9895001787 Current Cell: [[ 1.35174144e+01 0.00000000e+00 0.00000000e+00] [-5.37005265e-04 1.91126457e+01 0.00000000e+00] [-1.08380724e-03 -9.06417916e-04 1.35174151e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:34:21 -1238.574135 0.1861 FIRE: 1 01:34:21 -1238.575823 0.1421 FIRE: 2 01:34:21 -1238.577825 0.0716 FIRE: 3 01:34:21 -1238.579171 0.0576 FIRE: 4 01:34:21 -1238.579818 0.0453 FIRE: 5 01:34:21 -1238.579892 0.0699 FIRE: 6 01:34:21 -1238.579994 0.0648 FIRE: 7 01:34:21 -1238.580172 0.0553 FIRE: 8 01:34:21 -1238.580380 0.0422 FIRE: 9 01:34:21 -1238.580573 0.0273 FIRE: 10 01:34:21 -1238.580716 0.0161 FIRE: 11 01:34:21 -1238.580795 0.0105 FIRE: 12 01:34:21 -1238.580817 0.0097 FIRE: 13 01:34:21 -1238.580819 0.0094 FIRE: 14 01:34:21 -1238.580823 0.0089 FIRE: 15 01:34:21 -1238.580830 0.0085 FIRE: 16 01:34:21 -1238.580837 0.0082 FIRE: 17 01:34:21 -1238.580845 0.0079 FIRE: 18 01:34:21 -1238.580853 0.0075 FIRE: 19 01:34:21 -1238.580861 0.0070 FIRE: 20 01:34:21 -1238.580869 0.0063 FIRE: 21 01:34:21 -1238.580877 0.0054 FIRE: 22 01:34:21 -1238.580884 0.0047 FIRE: 23 01:34:21 -1238.580891 0.0062 FIRE: 24 01:34:21 -1238.580897 0.0070 FIRE: 25 01:34:21 -1238.580902 0.0070 FIRE: 26 01:34:21 -1238.580908 0.0062 FIRE: 27 01:34:21 -1238.580914 0.0047 FIRE: 28 01:34:21 -1238.580921 0.0045 FIRE: 29 01:34:21 -1238.580927 0.0031 FIRE: 30 01:34:21 -1238.580931 0.0013 FIRE: 31 01:34:21 -1238.580929 0.0025 FIRE: 32 01:34:21 -1238.580929 0.0024 FIRE: 33 01:34:21 -1238.580929 0.0021 FIRE: 34 01:34:21 -1238.580930 0.0016 FIRE: 35 01:34:21 -1238.580931 0.0013 FIRE: 36 01:34:21 -1238.580931 0.0013 FIRE: 37 01:34:21 -1238.580931 0.0012 FIRE: 38 01:34:21 -1238.580931 0.0010 FIRE: 39 01:34:21 -1238.580932 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: -49.588693 Iterations: 568 Function evaluations: 954 Current VFE: -49.5886927124 Energy of Supercell: -1193.7674118 Unrelaxed Cell Volume: 3581.26171808 Current Relaxed Cell Volume: 3492.25566869 Current Relaxation Volume: 89.0060493873 Current Cell: [[ 1.35165404e+01 0.00000000e+00 0.00000000e+00] [-2.63778608e-06 1.91150268e+01 0.00000000e+00] [-1.30462766e-05 -3.73307819e-06 1.35165412e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 01:34:38 -1238.581035 0.0021 FIRE: 1 01:34:38 -1238.581035 0.0016 FIRE: 2 01:34:38 -1238.581036 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -49.588693 Iterations: 139 Function evaluations: 318 Current VFE: -49.5886934495 Energy of Supercell: -1193.7674118 Unrelaxed Cell Volume: 3581.26171808 Current Relaxed Cell Volume: 3492.25581469 Current Relaxation Volume: 89.005903385 Current Cell: [[ 1.35165388e+01 0.00000000e+00 0.00000000e+00] [-2.66899894e-06 1.91150334e+01 0.00000000e+00] [-1.28268302e-05 -3.84490308e-06 1.35165387e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 01:34:44 -1238.581036 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -49.588693 Iterations: 141 Function evaluations: 315 Step Time Energy fmax FIRE: 0 01:34:50 -1238.581036 0.0009 FIRE: 1 01:34:50 -1238.581036 0.0007 FIRE: 2 01:34:50 -1238.581036 0.0006 FIRE: 3 01:34:50 -1238.581036 0.0003 FIRE: 4 01:34:50 -1238.581036 0.0002 FIRE: 5 01:34:50 -1238.581036 0.0003 FIRE: 6 01:34:50 -1238.581036 0.0003 FIRE: 7 01:34:50 -1238.581036 0.0003 FIRE: 8 01:34:50 -1238.581036 0.0002 FIRE: 9 01:34:50 -1238.581036 0.0002 FIRE: 10 01:34:50 -1238.581036 0.0002 FIRE: 11 01:34:50 -1238.581036 0.0001 FIRE: 12 01:34:50 -1238.581036 0.0001 FIRE: 13 01:34:50 -1238.581036 0.0001 FIRE: 14 01:34:50 -1238.581036 0.0001 FIRE: 15 01:34:50 -1238.581036 0.0001 FIRE: 16 01:34:50 -1238.581036 0.0001 FIRE: 17 01:34:50 -1238.581036 0.0001 FIRE: 18 01:34:50 -1238.581036 0.0001 FIRE: 19 01:34:50 -1238.581036 0.0001 Optimization terminated successfully. Current function value: -49.588694 Iterations: 214 Function evaluations: 482 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -49.5886940745 Vacancy Formation Energy (unrelaxed): 4.77506964718 Unrelaxed Cell Volume: 3581.26171808 Relaxed Cell Volume: 3492.25581469 Relaxation Volume: 89.005903385 Relaxed Cell Vector: [13.516535448104325, -2.644026645472065e-06, 19.1150423259614, -5.5768935443417424e-06, -5.7604619962458945e-06, 13.51653521880965] Unrelaxed Cell Vector: [15.299551039950002, 0.0, 15.299551039950002, 0.0, 0.0, 15.299551039950002] Relaxed Cell: [[ 1.35165354e+01 0.00000000e+00 0.00000000e+00] [-2.64402665e-06 1.91150423e+01 0.00000000e+00] [-5.57689354e-06 -5.76046200e-06 1.35165352e+01]] Unrelaxed Cell: [[15.29955104 0. 0. ] [ 0. 15.29955104 0. ] [ 0. 0. 15.29955104]] Supercell Size: 6 Unrelaxed Cell: [[18.35946125 0. 0. ] [ 0. 18.35946125 0. ] [ 0. 0. 18.35946125]] Unrelaxed Cell Vector: [18.35946124794, 0.0, 18.35946124794, 0.0, 0.0, 18.35946124794] Unrelaxed Cell Energy: -2062.83008758 Energy of Unrelaxed Cell With Vacancy: -2062.83008758 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:34:58 -2053.279948 1.2059 FIRE: 1 01:34:58 -2053.406592 1.0016 FIRE: 2 01:34:58 -2053.592774 0.7001 FIRE: 3 01:34:58 -2053.787887 0.4768 FIRE: 4 01:34:58 -2053.981854 0.4350 FIRE: 5 01:34:58 -2054.169673 0.3038 FIRE: 6 01:34:58 -2054.343660 0.2623 FIRE: 7 01:34:58 -2054.500338 0.2019 FIRE: 8 01:34:58 -2054.655226 0.2047 FIRE: 9 01:34:58 -2054.812310 0.2003 FIRE: 10 01:34:58 -2054.974809 0.2344 FIRE: 11 01:34:58 -2055.108707 0.1877 FIRE: 12 01:34:58 -2055.184060 0.1386 FIRE: 13 01:34:58 -2055.188225 0.1739 FIRE: 14 01:34:58 -2055.199846 0.1537 FIRE: 15 01:34:58 -2055.218455 0.1174 FIRE: 16 01:34:58 -2055.238174 0.0796 FIRE: 17 01:34:58 -2055.255268 0.0676 FIRE: 18 01:34:58 -2055.268631 0.0883 FIRE: 19 01:34:58 -2055.278177 0.0911 FIRE: 20 01:34:58 -2055.284281 0.0713 FIRE: 21 01:34:58 -2055.288379 0.0651 FIRE: 22 01:34:58 -2055.291001 0.0624 FIRE: 23 01:34:58 -2055.291537 0.0573 FIRE: 24 01:34:58 -2055.292487 0.0476 FIRE: 25 01:34:58 -2055.293649 0.0342 FIRE: 26 01:34:58 -2055.294804 0.0228 FIRE: 27 01:34:58 -2055.295786 0.0238 FIRE: 28 01:34:58 -2055.296519 0.0242 FIRE: 29 01:34:58 -2055.297011 0.0215 FIRE: 30 01:34:58 -2055.297326 0.0252 FIRE: 31 01:34:58 -2055.297451 0.0230 FIRE: 32 01:34:58 -2055.297472 0.0224 FIRE: 33 01:34:58 -2055.297513 0.0212 FIRE: 34 01:34:58 -2055.297568 0.0193 FIRE: 35 01:34:58 -2055.297634 0.0170 FIRE: 36 01:34:58 -2055.297705 0.0142 FIRE: 37 01:34:58 -2055.297775 0.0112 FIRE: 38 01:34:58 -2055.297840 0.0085 FIRE: 39 01:34:58 -2055.297903 0.0075 FIRE: 40 01:34:58 -2055.297960 0.0081 FIRE: 41 01:34:58 -2055.298008 0.0082 FIRE: 42 01:34:58 -2055.298047 0.0073 FIRE: 43 01:34:58 -2055.298079 0.0074 FIRE: 44 01:34:58 -2055.298105 0.0073 FIRE: 45 01:34:58 -2055.298123 0.0056 FIRE: 46 01:34:58 -2055.298129 0.0062 FIRE: 47 01:34:58 -2055.298132 0.0061 FIRE: 48 01:34:58 -2055.298136 0.0058 FIRE: 49 01:34:58 -2055.298142 0.0055 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -69.547464 Iterations: 508 Function evaluations: 900 Current VFE: -69.5474638985 Energy of Supercell: -2062.83008758 Unrelaxed Cell Volume: 6188.42024884 Current Relaxed Cell Volume: 6067.01084578 Current Relaxation Volume: 121.409403062 Current Cell: [[ 2.26894828e+01 0.00000000e+00 0.00000000e+00] [ 4.71681803e-03 1.63521577e+01 0.00000000e+00] [ 2.65431805e-03 -6.70948009e-03 1.63521592e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:35:23 -2127.602482 9.7909 FIRE: 1 01:35:23 -2133.283551 4.8293 FIRE: 2 01:35:23 -2137.110102 2.8219 FIRE: 3 01:35:23 -2139.878063 2.5396 FIRE: 4 01:35:23 -2141.937383 2.1553 FIRE: 5 01:35:23 -2143.420917 1.6114 FIRE: 6 01:35:23 -2144.377986 1.1475 FIRE: 7 01:35:23 -2144.841079 1.4151 FIRE: 8 01:35:23 -2144.865736 1.8064 FIRE: 9 01:35:23 -2145.027715 1.5859 FIRE: 10 01:35:23 -2145.292392 1.1860 FIRE: 11 01:35:23 -2145.569106 0.6834 FIRE: 12 01:35:23 -2145.775908 0.5438 FIRE: 13 01:35:23 -2145.873139 0.5108 FIRE: 14 01:35:23 -2145.876671 0.4468 FIRE: 15 01:35:23 -2145.881848 0.4270 FIRE: 16 01:35:23 -2145.891686 0.3901 FIRE: 17 01:35:23 -2145.905223 0.3589 FIRE: 18 01:35:23 -2145.921183 0.3206 FIRE: 19 01:35:23 -2145.938151 0.2782 FIRE: 20 01:35:23 -2145.954775 0.2351 FIRE: 21 01:35:23 -2145.969957 0.2332 FIRE: 22 01:35:23 -2145.984250 0.2411 FIRE: 23 01:35:23 -2145.996749 0.2352 FIRE: 24 01:35:23 -2146.007208 0.2438 FIRE: 25 01:35:23 -2146.016258 0.2774 FIRE: 26 01:35:23 -2146.025077 0.2686 FIRE: 27 01:35:23 -2146.034744 0.2158 FIRE: 28 01:35:23 -2146.045702 0.1642 FIRE: 29 01:35:23 -2146.057459 0.1389 FIRE: 30 01:35:23 -2146.068232 0.1284 FIRE: 31 01:35:24 -2146.074375 0.1088 FIRE: 32 01:35:24 -2146.071727 0.0863 FIRE: 33 01:35:24 -2146.072204 0.0831 FIRE: 34 01:35:24 -2146.073066 0.0768 FIRE: 35 01:35:24 -2146.074149 0.0676 FIRE: 36 01:35:24 -2146.075263 0.0556 FIRE: 37 01:35:24 -2146.076240 0.0444 FIRE: 38 01:35:24 -2146.076979 0.0366 FIRE: 39 01:35:24 -2146.077481 0.0539 FIRE: 40 01:35:24 -2146.077860 0.0625 FIRE: 41 01:35:24 -2146.078215 0.0599 FIRE: 42 01:35:24 -2146.078651 0.0460 FIRE: 43 01:35:24 -2146.079206 0.0393 FIRE: 44 01:35:24 -2146.079793 0.0320 FIRE: 45 01:35:24 -2146.080188 0.0257 FIRE: 46 01:35:24 -2146.080153 0.0329 FIRE: 47 01:35:24 -2146.080177 0.0313 FIRE: 48 01:35:24 -2146.080219 0.0281 FIRE: 49 01:35:24 -2146.080272 0.0237 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -89.4274830768 Energy of Supercell: -2062.83008758 Unrelaxed Cell Volume: 6188.42024884 Current Relaxed Cell Volume: 6035.02028302 Current Relaxation Volume: 153.399965817 Current Cell: [[ 2.29367301e+01 0.00000000e+00 0.00000000e+00] [ 1.02938764e-05 1.62208496e+01 0.00000000e+00] [ 7.32926667e-06 -4.50027109e-05 1.62208509e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:35:52 -2147.482501 0.2072 FIRE: 1 01:35:52 -2147.484662 0.1591 FIRE: 2 01:35:52 -2147.487250 0.0823 FIRE: 3 01:35:52 -2147.489042 0.0648 FIRE: 4 01:35:52 -2147.489994 0.0517 FIRE: 5 01:35:52 -2147.490168 0.0724 FIRE: 6 01:35:52 -2147.490285 0.0673 FIRE: 7 01:35:52 -2147.490492 0.0576 FIRE: 8 01:35:52 -2147.490740 0.0445 FIRE: 9 01:35:52 -2147.490977 0.0294 FIRE: 10 01:35:52 -2147.491163 0.0162 FIRE: 11 01:35:52 -2147.491279 0.0118 FIRE: 12 01:35:52 -2147.491331 0.0093 FIRE: 13 01:35:52 -2147.491335 0.0198 FIRE: 14 01:35:52 -2147.491340 0.0195 FIRE: 15 01:35:52 -2147.491349 0.0189 FIRE: 16 01:35:52 -2147.491361 0.0181 FIRE: 17 01:35:52 -2147.491377 0.0170 FIRE: 18 01:35:52 -2147.491394 0.0156 FIRE: 19 01:35:52 -2147.491412 0.0141 FIRE: 20 01:35:52 -2147.491429 0.0123 FIRE: 21 01:35:52 -2147.491447 0.0101 FIRE: 22 01:35:52 -2147.491463 0.0076 FIRE: 23 01:35:52 -2147.491477 0.0047 FIRE: 24 01:35:52 -2147.491487 0.0054 FIRE: 25 01:35:52 -2147.491495 0.0074 FIRE: 26 01:35:52 -2147.491503 0.0089 FIRE: 27 01:35:53 -2147.491511 0.0095 FIRE: 28 01:35:53 -2147.491524 0.0092 FIRE: 29 01:35:53 -2147.491538 0.0077 FIRE: 30 01:35:53 -2147.491551 0.0051 FIRE: 31 01:35:53 -2147.491558 0.0017 FIRE: 32 01:35:53 -2147.491558 0.0016 FIRE: 33 01:35:53 -2147.491559 0.0015 FIRE: 34 01:35:53 -2147.491560 0.0013 FIRE: 35 01:35:53 -2147.491560 0.0011 FIRE: 36 01:35:53 -2147.491561 0.0008 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: -89.436601 Iterations: 172 Function evaluations: 371 Current VFE: -89.4366014957 Energy of Supercell: -2062.83008758 Unrelaxed Cell Volume: 6188.42024884 Current Relaxed Cell Volume: 6034.99750169 Current Relaxation Volume: 153.422747145 Current Cell: [[ 2.29386615e+01 0.00000000e+00 0.00000000e+00] [ 1.04728698e-05 1.62201370e+01 0.00000000e+00] [ 7.50892453e-06 -4.39918808e-05 1.62201365e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 01:36:02 -2147.491619 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -89.436602 Iterations: 327 Function evaluations: 589 Step Time Energy fmax FIRE: 0 01:36:17 -2147.491619 0.0008 FIRE: 1 01:36:17 -2147.491620 0.0006 FIRE: 2 01:36:17 -2147.491621 0.0004 FIRE: 3 01:36:17 -2147.491621 0.0005 FIRE: 4 01:36:17 -2147.491621 0.0005 FIRE: 5 01:36:17 -2147.491621 0.0004 FIRE: 6 01:36:17 -2147.491621 0.0004 FIRE: 7 01:36:17 -2147.491621 0.0003 FIRE: 8 01:36:17 -2147.491621 0.0003 FIRE: 9 01:36:17 -2147.491621 0.0002 FIRE: 10 01:36:17 -2147.491621 0.0002 FIRE: 11 01:36:17 -2147.491621 0.0002 FIRE: 12 01:36:17 -2147.491621 0.0002 FIRE: 13 01:36:17 -2147.491621 0.0002 FIRE: 14 01:36:17 -2147.491622 0.0002 FIRE: 15 01:36:17 -2147.491622 0.0001 FIRE: 16 01:36:17 -2147.491622 0.0001 FIRE: 17 01:36:17 -2147.491622 0.0002 FIRE: 18 01:36:17 -2147.491622 0.0002 FIRE: 19 01:36:17 -2147.491622 0.0002 Optimization terminated successfully. Current function value: -89.436604 Iterations: 313 Function evaluations: 617 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -89.4366036488 Vacancy Formation Energy (unrelaxed): 4.77506964721 Unrelaxed Cell Volume: 6188.42024884 Relaxed Cell Volume: 6034.99750169 Relaxation Volume: 153.422747145 Relaxed Cell Vector: [22.93866638677457, -1.085780491480255e-06, 16.220135267458154, 2.112973416180558e-06, -6.41364458457896e-08, 16.22013521455117] Unrelaxed Cell Vector: [18.35946124794, 0.0, 18.35946124794, 0.0, 0.0, 18.35946124794] Relaxed Cell: [[ 2.29386664e+01 0.00000000e+00 0.00000000e+00] [-1.08578049e-06 1.62201353e+01 0.00000000e+00] [ 2.11297342e-06 -6.41364458e-08 1.62201352e+01]] Unrelaxed Cell: [[18.35946125 0. 0. ] [ 0. 18.35946125 0. ] [ 0. 0. 18.35946125]] Supercell Size: 7 Unrelaxed Cell: [[21.41937146 0. 0. ] [ 0. 21.41937146 0. ] [ 0. 0. 21.41937146]] Unrelaxed Cell Vector: [21.41937145593, 0.0, 21.41937145593, 0.0, 0.0, 21.41937145593] Unrelaxed Cell Energy: -3275.69777797 Energy of Unrelaxed Cell With Vacancy: -3275.69777797 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:36:32 -3266.147639 1.2059 FIRE: 1 01:36:32 -3266.274283 1.0016 FIRE: 2 01:36:32 -3266.460465 0.7001 FIRE: 3 01:36:32 -3266.655576 0.4768 FIRE: 4 01:36:32 -3266.849539 0.4350 FIRE: 5 01:36:32 -3267.037341 0.3038 FIRE: 6 01:36:32 -3267.211293 0.2624 FIRE: 7 01:36:32 -3267.367921 0.2021 FIRE: 8 01:36:32 -3267.522935 0.2048 FIRE: 9 01:36:32 -3267.683562 0.2005 FIRE: 10 01:36:32 -3267.872522 0.2368 FIRE: 11 01:36:32 -3268.089280 0.1907 FIRE: 12 01:36:32 -3268.307827 0.1874 FIRE: 13 01:36:32 -3268.489875 0.2024 FIRE: 14 01:36:32 -3268.632275 0.1605 FIRE: 15 01:36:32 -3268.753544 0.1637 FIRE: 16 01:36:32 -3268.871848 0.1425 FIRE: 17 01:36:32 -3268.980096 0.0783 FIRE: 18 01:36:32 -3269.050759 0.0599 FIRE: 19 01:36:32 -3269.062500 0.0901 FIRE: 20 01:36:32 -3269.076786 0.0714 FIRE: 21 01:36:32 -3269.090209 0.0546 FIRE: 22 01:36:32 -3269.100435 0.0506 FIRE: 23 01:36:32 -3269.107557 0.0552 FIRE: 24 01:36:32 -3269.115540 0.0450 FIRE: 25 01:36:32 -3269.124933 0.0340 FIRE: 26 01:36:32 -3269.132631 0.0340 FIRE: 27 01:36:32 -3269.134587 0.0341 FIRE: 28 01:36:32 -3269.135343 0.0263 FIRE: 29 01:36:32 -3269.136321 0.0188 FIRE: 30 01:36:32 -3269.137067 0.0201 FIRE: 31 01:36:32 -3269.137612 0.0238 FIRE: 32 01:36:32 -3269.138117 0.0192 FIRE: 33 01:36:32 -3269.138559 0.0144 FIRE: 34 01:36:32 -3269.138895 0.0117 FIRE: 35 01:36:32 -3269.139246 0.0175 FIRE: 36 01:36:32 -3269.139726 0.0235 FIRE: 37 01:36:32 -3269.140307 0.0191 FIRE: 38 01:36:32 -3269.140801 0.0123 FIRE: 39 01:36:32 -3269.141073 0.0108 FIRE: 40 01:36:32 -3269.141115 0.0084 FIRE: 41 01:36:32 -3269.141178 0.0043 FIRE: 42 01:36:32 -3269.141240 0.0040 FIRE: 43 01:36:32 -3269.141288 0.0053 FIRE: 44 01:36:32 -3269.141330 0.0074 FIRE: 45 01:36:32 -3269.141374 0.0070 FIRE: 46 01:36:32 -3269.141420 0.0061 FIRE: 47 01:36:32 -3269.141469 0.0053 FIRE: 48 01:36:32 -3269.141521 0.0051 FIRE: 49 01:36:32 -3269.141581 0.0058 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -96.074993 Iterations: 469 Function evaluations: 846 Current VFE: -96.074992974 Energy of Supercell: -3275.69777797 Unrelaxed Cell Volume: 9826.9821544 Current Relaxed Cell Volume: 9666.94983315 Current Relaxation Volume: 160.032321253 Current Cell: [[ 1.91681955e+01 0.00000000e+00 0.00000000e+00] [-1.56242502e-05 2.63103676e+01 0.00000000e+00] [ 9.81865115e-04 6.38076424e-04 1.91681994e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:37:03 -3366.997701 11.7865 FIRE: 1 01:37:03 -3375.843426 6.5490 FIRE: 2 01:37:03 -3382.744287 3.7468 FIRE: 3 01:37:03 -3388.391156 3.5919 FIRE: 4 01:37:03 -3393.122520 3.3598 FIRE: 5 01:37:03 -3397.103821 3.0420 FIRE: 6 01:37:03 -3400.418562 2.6401 FIRE: 7 01:37:03 -3403.117108 2.1670 FIRE: 8 01:37:03 -3405.246727 1.6363 FIRE: 9 01:37:03 -3406.853062 1.0789 FIRE: 10 01:37:03 -3407.983565 1.2043 FIRE: 11 01:37:03 -3408.687045 1.4399 FIRE: 12 01:37:03 -3409.013298 1.4117 FIRE: 13 01:37:03 -3409.017594 1.1917 FIRE: 14 01:37:03 -3409.475790 0.8701 FIRE: 15 01:37:03 -3410.009069 0.3960 FIRE: 16 01:37:03 -3410.261233 0.6009 FIRE: 17 01:37:03 -3410.230649 0.5775 FIRE: 18 01:37:03 -3410.258425 0.5365 FIRE: 19 01:37:03 -3410.306366 0.4580 FIRE: 20 01:37:03 -3410.361848 0.3495 FIRE: 21 01:37:03 -3410.411562 0.2228 FIRE: 22 01:37:03 -3410.446208 0.2391 FIRE: 23 01:37:03 -3410.464101 0.3052 FIRE: 24 01:37:03 -3410.470796 0.3170 FIRE: 25 01:37:03 -3410.471960 0.3105 FIRE: 26 01:37:03 -3410.474201 0.2977 FIRE: 27 01:37:04 -3410.477353 0.2790 FIRE: 28 01:37:04 -3410.481190 0.2552 FIRE: 29 01:37:04 -3410.485451 0.2270 FIRE: 30 01:37:04 -3410.489874 0.1956 FIRE: 31 01:37:04 -3410.494224 0.1623 FIRE: 32 01:37:04 -3410.498739 0.1252 FIRE: 33 01:37:04 -3410.503235 0.1149 FIRE: 34 01:37:04 -3410.507639 0.1287 FIRE: 35 01:37:04 -3410.512113 0.1464 FIRE: 36 01:37:04 -3410.517081 0.1595 FIRE: 37 01:37:04 -3410.523078 0.1609 FIRE: 38 01:37:04 -3410.530427 0.1454 FIRE: 39 01:37:04 -3410.538887 0.1107 FIRE: 40 01:37:04 -3410.547519 0.0744 FIRE: 41 01:37:04 -3410.555163 0.1086 FIRE: 42 01:37:04 -3410.561416 0.1122 FIRE: 43 01:37:04 -3410.566487 0.0706 FIRE: 44 01:37:04 -3410.569703 0.0447 FIRE: 45 01:37:04 -3410.569878 0.0715 FIRE: 46 01:37:04 -3410.570098 0.0651 FIRE: 47 01:37:04 -3410.570474 0.0530 FIRE: 48 01:37:04 -3410.570904 0.0365 FIRE: 49 01:37:04 -3410.571286 0.0186 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -145.030375 Iterations: 194 Function evaluations: 417 Current VFE: -145.03037536 Energy of Supercell: -3275.69777797 Unrelaxed Cell Volume: 9826.9821544 Current Relaxed Cell Volume: 9583.70638609 Current Relaxation Volume: 243.275768316 Current Cell: [[ 1.89243935e+01 0.00000000e+00 0.00000000e+00] [-1.61847503e-05 2.67602143e+01 0.00000000e+00] [ 9.67749516e-04 6.37060653e-04 1.89243923e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:37:17 -3415.953084 0.2893 FIRE: 1 01:37:17 -3415.957605 0.2164 FIRE: 2 01:37:17 -3415.962487 0.1008 FIRE: 3 01:37:17 -3415.965221 0.0937 FIRE: 4 01:37:17 -3415.966359 0.0799 FIRE: 5 01:37:17 -3415.966639 0.0727 FIRE: 6 01:37:17 -3415.967118 0.0634 FIRE: 7 01:37:17 -3415.967664 0.0595 FIRE: 8 01:37:17 -3415.968149 0.0527 FIRE: 9 01:37:17 -3415.968501 0.0421 FIRE: 10 01:37:17 -3415.968728 0.0328 FIRE: 11 01:37:17 -3415.968895 0.0445 FIRE: 12 01:37:17 -3415.969080 0.0492 FIRE: 13 01:37:17 -3415.969320 0.0458 FIRE: 14 01:37:17 -3415.969616 0.0351 FIRE: 15 01:37:17 -3415.969945 0.0340 FIRE: 16 01:37:17 -3415.970255 0.0194 FIRE: 17 01:37:17 -3415.970455 0.0129 FIRE: 18 01:37:17 -3415.970496 0.0220 FIRE: 19 01:37:17 -3415.970521 0.0196 FIRE: 20 01:37:17 -3415.970563 0.0151 FIRE: 21 01:37:17 -3415.970609 0.0131 FIRE: 22 01:37:17 -3415.970647 0.0106 FIRE: 23 01:37:17 -3415.970668 0.0073 FIRE: 24 01:37:17 -3415.970675 0.0084 FIRE: 25 01:37:17 -3415.970675 0.0082 FIRE: 26 01:37:17 -3415.970677 0.0078 FIRE: 27 01:37:17 -3415.970679 0.0071 FIRE: 28 01:37:17 -3415.970681 0.0062 FIRE: 29 01:37:17 -3415.970684 0.0052 FIRE: 30 01:37:17 -3415.970686 0.0041 FIRE: 31 01:37:17 -3415.970689 0.0030 FIRE: 32 01:37:17 -3415.970691 0.0021 FIRE: 33 01:37:17 -3415.970693 0.0027 FIRE: 34 01:37:17 -3415.970695 0.0031 FIRE: 35 01:37:17 -3415.970697 0.0032 FIRE: 36 01:37:17 -3415.970700 0.0030 FIRE: 37 01:37:17 -3415.970703 0.0022 FIRE: 38 01:37:17 -3415.970707 0.0017 FIRE: 39 01:37:17 -3415.970710 0.0017 FIRE: 40 01:37:17 -3415.970712 0.0019 FIRE: 41 01:37:17 -3415.970714 0.0023 FIRE: 42 01:37:17 -3415.970715 0.0018 FIRE: 43 01:37:17 -3415.970716 0.0018 FIRE: 44 01:37:17 -3415.970716 0.0018 FIRE: 45 01:37:17 -3415.970716 0.0017 FIRE: 46 01:37:17 -3415.970716 0.0015 FIRE: 47 01:37:17 -3415.970716 0.0014 FIRE: 48 01:37:17 -3415.970717 0.0012 FIRE: 49 01:37:17 -3415.970717 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: -145.048096 Iterations: 368 Function evaluations: 676 Current VFE: -145.048096452 Energy of Supercell: -3275.69777797 Unrelaxed Cell Volume: 9826.9821544 Current Relaxed Cell Volume: 9583.66222852 Current Relaxation Volume: 243.319925887 Current Cell: [[ 1.89236884e+01 0.00000000e+00 0.00000000e+00] [-3.05184452e-05 2.67620834e+01 0.00000000e+00] [ 4.97263779e-06 1.23141308e-06 1.89236885e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 01:37:37 -3415.970805 0.0021 FIRE: 1 01:37:37 -3415.970805 0.0017 FIRE: 2 01:37:37 -3415.970806 0.0012 FIRE: 3 01:37:37 -3415.970806 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -145.048098 Iterations: 157 Function evaluations: 356 Current VFE: -145.04809804 Energy of Supercell: -3275.69777797 Unrelaxed Cell Volume: 9826.9821544 Current Relaxed Cell Volume: 9583.66207211 Current Relaxation Volume: 243.320082296 Current Cell: [[1.89236846e+01 0.00000000e+00 0.00000000e+00] [4.27273656e-07 2.67620943e+01 0.00000000e+00] [6.23190115e-06 1.72990121e-06 1.89236844e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 01:37:47 -3415.970806 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -145.048098 Iterations: 119 Function evaluations: 287 Step Time Energy fmax FIRE: 0 01:37:56 -3415.970806 0.0008 FIRE: 1 01:37:56 -3415.970806 0.0006 FIRE: 2 01:37:56 -3415.970807 0.0006 FIRE: 3 01:37:56 -3415.970807 0.0006 FIRE: 4 01:37:56 -3415.970807 0.0004 FIRE: 5 01:37:56 -3415.970807 0.0002 FIRE: 6 01:37:56 -3415.970807 0.0002 FIRE: 7 01:37:56 -3415.970807 0.0003 FIRE: 8 01:37:56 -3415.970807 0.0003 FIRE: 9 01:37:56 -3415.970807 0.0003 FIRE: 10 01:37:56 -3415.970807 0.0003 FIRE: 11 01:37:56 -3415.970807 0.0003 FIRE: 12 01:37:56 -3415.970807 0.0002 FIRE: 13 01:37:56 -3415.970807 0.0002 FIRE: 14 01:37:56 -3415.970807 0.0001 FIRE: 15 01:37:56 -3415.970807 0.0001 FIRE: 16 01:37:56 -3415.970807 0.0000 FIRE: 17 01:37:56 -3415.970808 0.0001 FIRE: 18 01:37:56 -3415.970808 0.0001 FIRE: 19 01:37:56 -3415.970808 0.0001 Optimization terminated successfully. Current function value: -145.048099 Iterations: 178 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -145.048099176 Vacancy Formation Energy (unrelaxed): 4.77506964721 Unrelaxed Cell Volume: 9826.9821544 Relaxed Cell Volume: 9583.66207211 Relaxation Volume: 243.320082296 Relaxed Cell Vector: [18.923681721295768, 4.3681500184018457e-07, 26.762103290117246, 6.0924903678757796e-06, 1.758360604494914e-06, 18.92368131290135] Unrelaxed Cell Vector: [21.41937145593, 0.0, 21.41937145593, 0.0, 0.0, 21.41937145593] Relaxed Cell: [[1.89236817e+01 0.00000000e+00 0.00000000e+00] [4.36815002e-07 2.67621033e+01 0.00000000e+00] [6.09249037e-06 1.75836060e-06 1.89236813e+01]] Unrelaxed Cell: [[21.41937146 0. 0. ] [ 0. 21.41937146 0. ] [ 0. 0. 21.41937146]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [4.775069647181908, 4.775069647212149, 4.775069647208511] Formation Energy By Size: [-49.58869407451539, -89.43660364878406, -145.04809917561852] Relaxation Volume By Size: [89.00590338503298, 153.422747145436, 243.32008229570602] [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: [4.77506965 4.77506965] Fitting Results: (array([ 4.77506965e+00, -8.97267466e-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: [-49.58869407 -89.43660365] Fitting Results: (array([ -144.17274317, 11823.00613742]), 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: [ 89.00590339 153.42274715] Fitting Results: (array([ 241.90742264, -19112.68990693]), 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: [4.77506965 4.77506965] Fitting Results: (array([4.77506965e+00, 2.12279405e-09]), 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: [ -89.43660365 -145.04809918] Fitting Results: (array([ -239.63143015, 32442.08252435]), 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: [153.42274715 243.3200823 ] Fitting Results: (array([ 396.21633735, -52443.41548514]), 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: [4.77506965 4.77506965 4.77506965] Fitting Results: (array([ 4.77506965e+00, -5.75202564e-09]), array([1.02331297e-22]), 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: [ -49.58869407 -89.43660365 -145.04809918] Fitting Results: (array([ -186.96664075, 17807.98157395]), array([353.43955968]), 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: [ 89.00590339 153.42274715 243.3200823 ] Fitting Results: (array([ 311.08373441, -28787.39939071]), array([923.5624736]), 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: [4.77506965 4.77506965 4.77506965] Fitting Results: (array([ 4.77506965e+00, 6.16262745e-08, -2.87234628e-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: [ -49.58869407 -89.43660365 -145.04809918] Fitting Results: (array([-3.39709086e+02, 1.43027892e+05, -5.33814216e+05]), 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: [ 89.00590339 153.42274715 243.3200823 ] Fitting Results: (array([ 5.57991812e+02, -2.31205315e+05, 8.62910384e+05]), 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: [4.77506965 4.77506965 4.77506965] Fitting Results: (array([ 4.77506965e+00, 2.92663879e-08, -6.73351613e-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: [ -49.58869407 -89.43660365 -145.04809918] Fitting Results: (array([-3.12248094e+02, 8.28883205e+04, -1.25139739e+06]), 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: [ 89.00590339 153.42274715 243.3200823 ] Fitting Results: (array([ 5.13601135e+02, -1.33989731e+05, 2.02288318e+06]), 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: [4.77506965 4.77506965 4.77506965] Fitting Results: (array([ 4.77506965e+00, 1.85859880e-08, -2.18204402e-06]), 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: [ -49.58869407 -89.43660365 -145.04809918] Fitting Results: (array([-2.94366916e+02, 6.30392190e+04, -4.05524266e+06]), 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: [ 89.00590339 153.42274715 243.3200823 ] Fitting Results: (array([ 4.84696220e+02, -1.01903670e+05, 6.55529752e+06]), 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([4.775069647253691, 4.775069647202321]) list([4.775069647230661]) list([4.775069647148473]) list([4.7750696471632486]) list([4.775069647172872])] Formation Energy Fits By Size: [list([-144.1727431738784, -239.63143015039208]) list([-186.96664075196688]) list([-339.7090858515756]) list([-312.2480942619819]) list([-294.3669158020625])] Relaxation Volume Fits By Size: [list([241.90742264049504, 396.21633735443294]) list([311.08373441271704]) list([557.9918124577545]) list([513.6011347376499]) list([484.6962196445345])] [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" 4.775069647202321 "source-unit" "eV" "source-std-uncert-value" 1.1352735795336764e-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" 3.0599102079900002 "source-unit" "angstrom" } "host-b" { "source-value" 3.0599102079900002 "source-unit" "angstrom" } "host-c" { "source-value" 3.0599102079900002 "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" [ "Mn" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.7750696471877125 "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" 3.0599102079900002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.0599102079900002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.0599102079900002 "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" [ "Mn" ] } } { "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" -239.63143015039208 "source-unit" "eV" "source-std-uncert-value" 100.07765570118353 } "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" 3.0599102079900002 "source-unit" "angstrom" } "host-b" { "source-value" 3.0599102079900002 "source-unit" "angstrom" } "host-c" { "source-value" 3.0599102079900002 "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" [ "Mn" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.7750696471877125 "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" 3.0599102079900002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.0599102079900002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.0599102079900002 "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" [ "Mn" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 396.21633735443294 "source-unit" "angstrom^3" "source-std-uncert-value" 161.77547510351957 } "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" 3.0599102079900002 "source-unit" "angstrom" } "host-b" { "source-value" 3.0599102079900002 "source-unit" "angstrom" } "host-c" { "source-value" 3.0599102079900002 "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" [ "Mn" ] } } ]