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: K bcc Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_K__MO_836927321152_001 [5.20070470124] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[26.00352351 0. 0. ] [ 0. 26.00352351 0. ] [ 0. 0. 26.00352351]] Unrelaxed Cell Vector: [26.0035235062, 0.0, 26.0035235062, 0.0, 0.0, 26.0035235062] Unrelaxed Cell Energy: -235.464418098 Energy of Unrelaxed Cell With Vacancy: -235.464418098 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:46 -233.580705 0.2090 FIRE: 1 21:57:46 -233.584604 0.2076 FIRE: 2 21:57:46 -233.592279 0.2048 FIRE: 3 21:57:46 -233.603491 0.2007 FIRE: 4 21:57:46 -233.617893 0.1952 FIRE: 5 21:57:46 -233.635045 0.1885 FIRE: 6 21:57:46 -233.654431 0.1805 FIRE: 7 21:57:46 -233.675483 0.1714 FIRE: 8 21:57:46 -233.699982 0.1602 FIRE: 9 21:57:46 -233.727578 0.1464 FIRE: 10 21:57:47 -233.757476 0.1298 FIRE: 11 21:57:47 -233.788369 0.1102 FIRE: 12 21:57:47 -233.818496 0.0876 FIRE: 13 21:57:47 -233.845977 0.0624 FIRE: 14 21:57:47 -233.869520 0.0636 FIRE: 15 21:57:47 -233.889233 0.0787 FIRE: 16 21:57:47 -233.906780 0.0871 FIRE: 17 21:57:47 -233.924456 0.0860 FIRE: 18 21:57:47 -233.943525 0.0733 FIRE: 19 21:57:47 -233.961989 0.0506 FIRE: 20 21:57:47 -233.977579 0.0444 FIRE: 21 21:57:48 -233.988883 0.0332 FIRE: 22 21:57:48 -233.996110 0.0311 FIRE: 23 21:57:48 -234.000562 0.0453 FIRE: 24 21:57:48 -234.002627 0.0431 FIRE: 25 21:57:48 -234.006438 0.0389 FIRE: 26 21:57:48 -234.011420 0.0329 FIRE: 27 21:57:48 -234.016860 0.0255 FIRE: 28 21:57:48 -234.022049 0.0173 FIRE: 29 21:57:48 -234.026426 0.0138 FIRE: 30 21:57:48 -234.029693 0.0144 FIRE: 31 21:57:49 -234.032017 0.0134 FIRE: 32 21:57:49 -234.033334 0.0111 FIRE: 33 21:57:49 -234.033749 0.0131 FIRE: 34 21:57:49 -234.033847 0.0128 FIRE: 35 21:57:49 -234.034036 0.0122 FIRE: 36 21:57:49 -234.034300 0.0112 FIRE: 37 21:57:49 -234.034615 0.0100 FIRE: 38 21:57:49 -234.034957 0.0086 FIRE: 39 21:57:49 -234.035299 0.0070 FIRE: 40 21:57:49 -234.035617 0.0053 FIRE: 41 21:57:49 -234.035916 0.0044 FIRE: 42 21:57:49 -234.036166 0.0034 FIRE: 43 21:57:49 -234.036345 0.0041 FIRE: 44 21:57:49 -234.036457 0.0048 FIRE: 45 21:57:49 -234.036539 0.0049 FIRE: 46 21:57:49 -234.036640 0.0046 FIRE: 47 21:57:49 -234.036798 0.0042 FIRE: 48 21:57:50 -234.037014 0.0034 FIRE: 49 21:57:50 -234.037243 0.0027 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.484098 Iterations: 200 Function evaluations: 421 Current VFE: 0.484097813515 Energy of Supercell: -235.464418098 Unrelaxed Cell Volume: 17583.146639 Current Relaxed Cell Volume: 17539.085156 Current Relaxation Volume: 44.0614830394 Current Cell: [[ 2.59817834e+01 0.00000000e+00 0.00000000e+00] [-1.51310851e-05 2.59817825e+01 0.00000000e+00] [ 6.97048684e-05 1.05285721e-04 2.59817881e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:56 -234.038463 0.0033 FIRE: 1 21:58:56 -234.038466 0.0033 FIRE: 2 21:58:56 -234.038472 0.0032 FIRE: 3 21:58:56 -234.038481 0.0031 FIRE: 4 21:58:56 -234.038493 0.0030 FIRE: 5 21:58:56 -234.038507 0.0028 FIRE: 6 21:58:56 -234.038523 0.0027 FIRE: 7 21:58:56 -234.038540 0.0025 FIRE: 8 21:58:56 -234.038560 0.0022 FIRE: 9 21:58:56 -234.038583 0.0019 FIRE: 10 21:58:56 -234.038608 0.0016 FIRE: 11 21:58:56 -234.038634 0.0012 FIRE: 12 21:58:56 -234.038659 0.0011 FIRE: 13 21:58:56 -234.038682 0.0009 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.483878 Iterations: 325 Function evaluations: 602 Current VFE: 0.483878383759 Energy of Supercell: -235.464418098 Unrelaxed Cell Volume: 17583.146639 Current Relaxed Cell Volume: 17539.2471971 Current Relaxation Volume: 43.8994419206 Current Cell: [[ 2.59818677e+01 0.00000000e+00 0.00000000e+00] [-3.59802442e-05 2.59818637e+01 0.00000000e+00] [ 7.01255638e-06 6.06584361e-06 2.59818626e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:28 -234.038682 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.483878 Iterations: 180 Function evaluations: 393 Step Time Energy fmax FIRE: 0 22:01:26 -234.038682 0.0009 FIRE: 1 22:01:26 -234.038682 0.0009 FIRE: 2 22:01:26 -234.038683 0.0009 FIRE: 3 22:01:26 -234.038684 0.0009 FIRE: 4 22:01:26 -234.038686 0.0009 FIRE: 5 22:01:26 -234.038688 0.0009 FIRE: 6 22:01:26 -234.038690 0.0008 FIRE: 7 22:01:26 -234.038693 0.0008 FIRE: 8 22:01:26 -234.038696 0.0008 FIRE: 9 22:01:26 -234.038700 0.0007 FIRE: 10 22:01:26 -234.038704 0.0007 FIRE: 11 22:01:26 -234.038709 0.0006 FIRE: 12 22:01:27 -234.038715 0.0005 FIRE: 13 22:01:27 -234.038721 0.0005 FIRE: 14 22:01:27 -234.038728 0.0005 FIRE: 15 22:01:27 -234.038735 0.0005 FIRE: 16 22:01:27 -234.038742 0.0005 FIRE: 17 22:01:27 -234.038749 0.0005 FIRE: 18 22:01:27 -234.038756 0.0005 FIRE: 19 22:01:27 -234.038763 0.0005 Optimization terminated successfully. Current function value: 0.483790 Iterations: 212 Function evaluations: 480 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.483790425926 Vacancy Formation Energy (unrelaxed): 0.941855376944 Unrelaxed Cell Volume: 17583.146639 Relaxed Cell Volume: 17539.2471971 Relaxation Volume: 43.8994419206 Relaxed Cell Vector: [25.981878697762678, -3.4033908001898975e-05, 25.981876471371212, 7.248405959153667e-06, 6.2512185062051975e-06, 25.98187712199552] Unrelaxed Cell Vector: [26.0035235062, 0.0, 26.0035235062, 0.0, 0.0, 26.0035235062] Relaxed Cell: [[ 2.59818787e+01 0.00000000e+00 0.00000000e+00] [-3.40339080e-05 2.59818765e+01 0.00000000e+00] [ 7.24840596e-06 6.25121851e-06 2.59818771e+01]] Unrelaxed Cell: [[26.00352351 0. 0. ] [ 0. 26.00352351 0. ] [ 0. 0. 26.00352351]] Supercell Size: 6 Unrelaxed Cell: [[31.20422821 0. 0. ] [ 0. 31.20422821 0. ] [ 0. 0. 31.20422821]] Unrelaxed Cell Vector: [31.204228207440003, 0.0, 31.204228207440003, 0.0, 0.0, 31.204228207440003] Unrelaxed Cell Energy: -406.882514475 Energy of Unrelaxed Cell With Vacancy: -406.882514475 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:41 -404.998799 0.2090 FIRE: 1 22:02:41 -405.002699 0.2076 FIRE: 2 22:02:41 -405.010377 0.2048 FIRE: 3 22:02:41 -405.021593 0.2006 FIRE: 4 22:02:41 -405.036000 0.1952 FIRE: 5 22:02:41 -405.053158 0.1885 FIRE: 6 22:02:42 -405.072553 0.1805 FIRE: 7 22:02:42 -405.093614 0.1714 FIRE: 8 22:02:42 -405.118124 0.1602 FIRE: 9 22:02:42 -405.145735 0.1464 FIRE: 10 22:02:42 -405.175650 0.1298 FIRE: 11 22:02:42 -405.206561 0.1102 FIRE: 12 22:02:42 -405.236702 0.0876 FIRE: 13 22:02:42 -405.264188 0.0623 FIRE: 14 22:02:43 -405.287710 0.0638 FIRE: 15 22:02:43 -405.307357 0.0789 FIRE: 16 22:02:43 -405.324779 0.0873 FIRE: 17 22:02:43 -405.342266 0.0862 FIRE: 18 22:02:43 -405.361105 0.0736 FIRE: 19 22:02:43 -405.379386 0.0507 FIRE: 20 22:02:43 -405.394847 0.0447 FIRE: 21 22:02:43 -405.406045 0.0335 FIRE: 22 22:02:44 -405.413078 0.0314 FIRE: 23 22:02:44 -405.417148 0.0457 FIRE: 24 22:02:44 -405.419217 0.0435 FIRE: 25 22:02:44 -405.423048 0.0393 FIRE: 26 22:02:44 -405.428089 0.0333 FIRE: 27 22:02:44 -405.433656 0.0259 FIRE: 28 22:02:44 -405.439070 0.0176 FIRE: 29 22:02:44 -405.443792 0.0139 FIRE: 30 22:02:44 -405.447532 0.0145 FIRE: 31 22:02:45 -405.450499 0.0135 FIRE: 32 22:02:45 -405.452596 0.0112 FIRE: 33 22:02:45 -405.453859 0.0134 FIRE: 34 22:02:45 -405.454331 0.0123 FIRE: 35 22:02:45 -405.454454 0.0120 FIRE: 36 22:02:45 -405.454691 0.0115 FIRE: 37 22:02:45 -405.455027 0.0107 FIRE: 38 22:02:45 -405.455437 0.0097 FIRE: 39 22:02:45 -405.455897 0.0084 FIRE: 40 22:02:46 -405.456376 0.0071 FIRE: 41 22:02:46 -405.456850 0.0063 FIRE: 42 22:02:46 -405.457339 0.0054 FIRE: 43 22:02:46 -405.457811 0.0051 FIRE: 44 22:02:46 -405.458237 0.0050 FIRE: 45 22:02:46 -405.458596 0.0044 FIRE: 46 22:02:47 -405.458896 0.0033 FIRE: 47 22:02:47 -405.459166 0.0035 FIRE: 48 22:02:47 -405.459450 0.0035 FIRE: 49 22:02:47 -405.459785 0.0033 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.479855 Iterations: 180 Function evaluations: 411 Current VFE: 0.479855418945 Energy of Supercell: -406.882514475 Unrelaxed Cell Volume: 30383.6773922 Current Relaxed Cell Volume: 30339.4436054 Current Relaxation Volume: 44.2337868157 Current Cell: [[3.11890763e+01 0.00000000e+00 0.00000000e+00] [1.09337595e-04 3.11890808e+01 0.00000000e+00] [7.64821764e-06 1.52544233e-05 3.11890770e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:04:29 -405.460801 0.0041 FIRE: 1 22:04:30 -405.460808 0.0041 FIRE: 2 22:04:30 -405.460822 0.0040 FIRE: 3 22:04:30 -405.460843 0.0039 FIRE: 4 22:04:30 -405.460870 0.0038 FIRE: 5 22:04:30 -405.460902 0.0037 FIRE: 6 22:04:30 -405.460940 0.0035 FIRE: 7 22:04:30 -405.460981 0.0033 FIRE: 8 22:04:30 -405.461031 0.0030 FIRE: 9 22:04:30 -405.461090 0.0027 FIRE: 10 22:04:31 -405.461158 0.0023 FIRE: 11 22:04:31 -405.461233 0.0022 FIRE: 12 22:04:31 -405.461313 0.0020 FIRE: 13 22:04:31 -405.461394 0.0018 FIRE: 14 22:04:31 -405.461473 0.0016 FIRE: 15 22:04:31 -405.461542 0.0014 FIRE: 16 22:04:31 -405.461599 0.0011 FIRE: 17 22:04:31 -405.461643 0.0016 FIRE: 18 22:04:31 -405.461678 0.0019 FIRE: 19 22:04:32 -405.461714 0.0020 FIRE: 20 22:04:32 -405.461761 0.0019 FIRE: 21 22:04:32 -405.461827 0.0016 FIRE: 22 22:04:32 -405.461909 0.0013 FIRE: 23 22:04:32 -405.461986 0.0009 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.478671 Iterations: 187 Function evaluations: 401 Current VFE: 0.478671078139 Energy of Supercell: -406.882514475 Unrelaxed Cell Volume: 30383.6773922 Current Relaxed Cell Volume: 30339.5165425 Current Relaxation Volume: 44.1608497148 Current Cell: [[3.11891067e+01 0.00000000e+00 0.00000000e+00] [4.80719769e-06 3.11891049e+01 0.00000000e+00] [1.01427597e-05 2.20064387e-05 3.11890975e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:06:11 -405.461986 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.478671 Iterations: 139 Function evaluations: 320 Step Time Energy fmax FIRE: 0 22:07:31 -405.461986 0.0009 FIRE: 1 22:07:31 -405.461986 0.0009 FIRE: 2 22:07:31 -405.461987 0.0009 FIRE: 3 22:07:31 -405.461988 0.0008 FIRE: 4 22:07:31 -405.461989 0.0008 FIRE: 5 22:07:31 -405.461990 0.0008 FIRE: 6 22:07:32 -405.461992 0.0008 FIRE: 7 22:07:32 -405.461994 0.0008 FIRE: 8 22:07:32 -405.461996 0.0007 FIRE: 9 22:07:32 -405.461999 0.0007 FIRE: 10 22:07:32 -405.462002 0.0006 FIRE: 11 22:07:32 -405.462005 0.0006 FIRE: 12 22:07:32 -405.462009 0.0005 FIRE: 13 22:07:32 -405.462012 0.0004 FIRE: 14 22:07:32 -405.462016 0.0004 FIRE: 15 22:07:33 -405.462018 0.0003 FIRE: 16 22:07:33 -405.462020 0.0002 FIRE: 17 22:07:33 -405.462021 0.0003 FIRE: 18 22:07:33 -405.462021 0.0003 FIRE: 19 22:07:33 -405.462021 0.0003 Optimization terminated successfully. Current function value: 0.478635 Iterations: 191 Function evaluations: 454 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.478635435027 Vacancy Formation Energy (unrelaxed): 0.941857672405 Unrelaxed Cell Volume: 30383.6773922 Relaxed Cell Volume: 30339.5165425 Relaxation Volume: 44.1608497148 Relaxed Cell Vector: [31.189082912246285, 4.884578499229859e-06, 31.189080147526766, 1.0312640101894475e-05, 2.174872357471266e-05, 31.189086548258487] Unrelaxed Cell Vector: [31.204228207440003, 0.0, 31.204228207440003, 0.0, 0.0, 31.204228207440003] Relaxed Cell: [[3.11890829e+01 0.00000000e+00 0.00000000e+00] [4.88457850e-06 3.11890801e+01 0.00000000e+00] [1.03126401e-05 2.17487236e-05 3.11890865e+01]] Unrelaxed Cell: [[31.20422821 0. 0. ] [ 0. 31.20422821 0. ] [ 0. 0. 31.20422821]] Supercell Size: 7 Unrelaxed Cell: [[36.40493291 0. 0. ] [ 0. 36.40493291 0. ] [ 0. 0. 36.40493291]] Unrelaxed Cell Vector: [36.40493290868, 0.0, 36.40493290868, 0.0, 0.0, 36.40493290868] Unrelaxed Cell Energy: -646.114363264 Energy of Unrelaxed Cell With Vacancy: -646.114363264 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:09:27 -644.230648 0.2090 FIRE: 1 22:09:27 -644.234548 0.2076 FIRE: 2 22:09:27 -644.242226 0.2048 FIRE: 3 22:09:27 -644.253443 0.2006 FIRE: 4 22:09:28 -644.267851 0.1952 FIRE: 5 22:09:28 -644.285011 0.1885 FIRE: 6 22:09:28 -644.304407 0.1805 FIRE: 7 22:09:28 -644.325470 0.1714 FIRE: 8 22:09:29 -644.349984 0.1602 FIRE: 9 22:09:29 -644.377599 0.1464 FIRE: 10 22:09:29 -644.407520 0.1298 FIRE: 11 22:09:29 -644.438439 0.1102 FIRE: 12 22:09:29 -644.468593 0.0876 FIRE: 13 22:09:29 -644.496096 0.0623 FIRE: 14 22:09:30 -644.519640 0.0638 FIRE: 15 22:09:30 -644.539312 0.0789 FIRE: 16 22:09:30 -644.556759 0.0873 FIRE: 17 22:09:30 -644.574255 0.0863 FIRE: 18 22:09:30 -644.593068 0.0736 FIRE: 19 22:09:30 -644.611267 0.0508 FIRE: 20 22:09:30 -644.626596 0.0446 FIRE: 21 22:09:30 -644.637639 0.0335 FIRE: 22 22:09:31 -644.644555 0.0313 FIRE: 23 22:09:31 -644.648608 0.0456 FIRE: 24 22:09:31 -644.650690 0.0434 FIRE: 25 22:09:31 -644.654543 0.0392 FIRE: 26 22:09:31 -644.659609 0.0332 FIRE: 27 22:09:32 -644.665193 0.0258 FIRE: 28 22:09:32 -644.670608 0.0176 FIRE: 29 22:09:32 -644.675312 0.0140 FIRE: 30 22:09:32 -644.679015 0.0146 FIRE: 31 22:09:33 -644.681940 0.0136 FIRE: 32 22:09:33 -644.684024 0.0111 FIRE: 33 22:09:33 -644.685363 0.0133 FIRE: 34 22:09:33 -644.686061 0.0124 FIRE: 35 22:09:33 -644.686197 0.0121 FIRE: 36 22:09:34 -644.686459 0.0115 FIRE: 37 22:09:34 -644.686831 0.0107 FIRE: 38 22:09:34 -644.687286 0.0097 FIRE: 39 22:09:34 -644.687796 0.0084 FIRE: 40 22:09:34 -644.688329 0.0070 FIRE: 41 22:09:34 -644.688859 0.0062 FIRE: 42 22:09:35 -644.689411 0.0053 FIRE: 43 22:09:35 -644.689955 0.0052 FIRE: 44 22:09:35 -644.690465 0.0051 FIRE: 45 22:09:35 -644.690929 0.0045 FIRE: 46 22:09:36 -644.691365 0.0036 FIRE: 47 22:09:36 -644.691812 0.0040 FIRE: 48 22:09:36 -644.692313 0.0042 FIRE: 49 22:09:36 -644.692894 0.0041 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.478571 Iterations: 183 Function evaluations: 402 Current VFE: 0.478570568673 Energy of Supercell: -646.114363264 Unrelaxed Cell Volume: 48248.1543774 Current Relaxed Cell Volume: 48203.9201424 Current Relaxation Volume: 44.2342349775 Current Cell: [[ 3.63938033e+01 0.00000000e+00 0.00000000e+00] [ 1.18560091e-04 3.63938080e+01 0.00000000e+00] [ 4.53781324e-05 -3.34591927e-05 3.63938009e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:12:07 -644.693935 0.0041 FIRE: 1 22:12:08 -644.693943 0.0041 FIRE: 2 22:12:08 -644.693958 0.0040 FIRE: 3 22:12:08 -644.693981 0.0039 FIRE: 4 22:12:08 -644.694010 0.0038 FIRE: 5 22:12:09 -644.694046 0.0036 FIRE: 6 22:12:09 -644.694088 0.0036 FIRE: 7 22:12:09 -644.694136 0.0035 FIRE: 8 22:12:09 -644.694193 0.0034 FIRE: 9 22:12:09 -644.694262 0.0033 FIRE: 10 22:12:10 -644.694342 0.0032 FIRE: 11 22:12:10 -644.694433 0.0030 FIRE: 12 22:12:10 -644.694535 0.0028 FIRE: 13 22:12:10 -644.694646 0.0026 FIRE: 14 22:12:11 -644.694762 0.0023 FIRE: 15 22:12:11 -644.694881 0.0020 FIRE: 16 22:12:11 -644.694999 0.0017 FIRE: 17 22:12:11 -644.695117 0.0017 FIRE: 18 22:12:12 -644.695238 0.0021 FIRE: 19 22:12:12 -644.695369 0.0022 FIRE: 20 22:12:12 -644.695518 0.0021 FIRE: 21 22:12:12 -644.695689 0.0017 FIRE: 22 22:12:13 -644.695873 0.0015 FIRE: 23 22:12:13 -644.696045 0.0011 FIRE: 24 22:12:13 -644.696168 0.0005 Relaxation Completed. Steps: 24 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.476337 Iterations: 197 Function evaluations: 411 Current VFE: 0.476337342171 Energy of Supercell: -646.114363264 Unrelaxed Cell Volume: 48248.1543774 Current Relaxed Cell Volume: 48203.8079609 Current Relaxation Volume: 44.3464164582 Current Cell: [[ 3.63937782e+01 0.00000000e+00 0.00000000e+00] [ 4.51513324e-06 3.63937723e+01 0.00000000e+00] [ 5.41225352e-05 -4.35855246e-05 3.63937771e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:14:51 -644.696168 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.476337 Iterations: 186 Function evaluations: 393 Step Time Energy fmax FIRE: 0 22:17:33 -644.696168 0.0005 FIRE: 1 22:17:33 -644.696169 0.0005 FIRE: 2 22:17:34 -644.696169 0.0005 FIRE: 3 22:17:34 -644.696170 0.0005 FIRE: 4 22:17:34 -644.696171 0.0005 FIRE: 5 22:17:34 -644.696172 0.0005 FIRE: 6 22:17:34 -644.696174 0.0005 FIRE: 7 22:17:35 -644.696176 0.0005 FIRE: 8 22:17:35 -644.696178 0.0005 FIRE: 9 22:17:35 -644.696180 0.0005 FIRE: 10 22:17:35 -644.696183 0.0005 FIRE: 11 22:17:36 -644.696186 0.0004 FIRE: 12 22:17:36 -644.696190 0.0004 FIRE: 13 22:17:36 -644.696194 0.0004 FIRE: 14 22:17:36 -644.696198 0.0004 FIRE: 15 22:17:36 -644.696203 0.0003 FIRE: 16 22:17:37 -644.696207 0.0003 FIRE: 17 22:17:37 -644.696212 0.0003 FIRE: 18 22:17:37 -644.696217 0.0003 FIRE: 19 22:17:37 -644.696222 0.0003 Optimization terminated successfully. Current function value: 0.476277 Iterations: 227 Function evaluations: 510 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.476277294828 Vacancy Formation Energy (unrelaxed): 0.941857672397 Unrelaxed Cell Volume: 48248.1543774 Relaxed Cell Volume: 48203.8079609 Relaxation Volume: 44.3464164582 Relaxed Cell Vector: [36.39376756090546, 8.789553615362571e-06, 36.39377715570319, 1.2625705292259991e-06, -1.0602732902884016e-05, 36.39377086207721] Unrelaxed Cell Vector: [36.40493290868, 0.0, 36.40493290868, 0.0, 0.0, 36.40493290868] Relaxed Cell: [[ 3.63937676e+01 0.00000000e+00 0.00000000e+00] [ 8.78955362e-06 3.63937772e+01 0.00000000e+00] [ 1.26257053e-06 -1.06027329e-05 3.63937709e+01]] Unrelaxed Cell: [[36.40493291 0. 0. ] [ 0. 36.40493291 0. ] [ 0. 0. 36.40493291]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.9418553769435789, 0.9418576724051491, 0.9418576723969636] Formation Energy By Size: [0.4837904259262302, 0.4786354350273996, 0.4762772948278098] Relaxation Volume By Size: [43.899441920555546, 44.16084971481541, 44.346416458211024] [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: [0.94185538 0.94185767] Fitting Results: (array([ 9.41860826e-01, -6.81071015e-04]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.48379043 0.47863544] Fitting Results: (array([0.4715544 , 1.52950279]), 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: [43.89944192 44.16084971] Fitting Results: (array([ 44.51992636, -77.56055434]), 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: [0.94185767 0.94185767] Fitting Results: (array([9.41857672e-01, 4.77500427e-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: [0.47863544 0.47627729] Fitting Results: (array([0.4722666 , 1.37566843]), 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: [44.16084971 44.34641646] Fitting Results: (array([ 44.66202604, -108.25408571]), 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: [0.94185538 0.94185767 0.94185767] Fitting Results: (array([ 9.41859412e-01, -4.83379237e-04]), array([3.85627173e-13]), 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: [0.48379043 0.47863544 0.47627729] Fitting Results: (array([0.47187368, 1.48485022]), array([1.96735821e-08]), 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: [43.89944192 44.16084971 44.34641646] Fitting Results: (array([ 44.5836293, -86.4697813]), array([0.0007832]), 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: [0.94185538 0.94185767 0.94185767] Fitting Results: (array([ 0.94185437, 0.0036528 , -0.0176326 ]), 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: [0.48379043 0.47863544 0.47627729] Fitting Results: (array([0.47301326, 0.55061221, 3.98266958]), 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: [43.89944192 44.16084971 44.34641646] Fitting Results: (array([ 44.81100151, -272.87198373, 794.63517471]), 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: [0.94185538 0.94185767 0.94185767] Fitting Results: (array([ 0.94185527, 0.00166631, -0.04133534]), 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: [0.48379043 0.47863544 0.47627729] Fitting Results: (array([0.47280838, 0.99930023, 9.33639862]), 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: [43.89944192 44.16084971 44.34641646] Fitting Results: (array([ 44.77012311, -183.34829256, 1862.82858745]), 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: [0.94185538 0.94185767 0.94185767] Fitting Results: (array([ 0.94185586, 0.00101067, -0.13395011]), 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: [0.48379043 0.47863544 0.47627729] Fitting Results: (array([ 0.47267497, 1.14738998, 30.25526695]), 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: [43.89944192 44.16084971 44.34641646] Fitting Results: (array([ 44.74350521, -153.80094487, 6036.62916189]), 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([0.9418608255117017, 0.9418576723830421]) list([0.9418594119717799]) list([0.9418543666836405]) list([0.9418552737570811]) list([0.9418558643964255])] Formation Energy Fits By Size: [list([0.4715544035729619, 0.47226659968520035]) list([0.47187367936071867]) list([0.4730132568996439]) list([0.47280837652607316]) list([0.4726749690156125])] Relaxation Volume Fits By Size: [list([44.519926355282266, 44.66202603752954]) list([44.583629297786246]) list([44.81100151085329]) list([44.77012311305973]) list([44.74350521313004])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 0.9418576723830421 "source-unit" "eV" "source-std-uncert-value" 6.013826635691849e-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" [ "bcc" ] } "host-a" { "source-value" 5.20070470124 "source-unit" "angstrom" } "host-b" { "source-value" 5.20070470124 "source-unit" "angstrom" } "host-c" { "source-value" 5.20070470124 "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" [ "K" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.9418576723943276 "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" 5.20070470124 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.20070470124 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.20070470124 "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" [ "K" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.47226659968520035 "source-unit" "eV" "source-std-uncert-value" 0.0007490678736352905 } "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" 5.20070470124 "source-unit" "angstrom" } "host-b" { "source-value" 5.20070470124 "source-unit" "angstrom" } "host-c" { "source-value" 5.20070470124 "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" [ "K" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.9418576723943276 "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" 5.20070470124 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.20070470124 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.20070470124 "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" [ "K" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 44.66202603752954 "source-unit" "angstrom^3" "source-std-uncert-value" 0.1498148098388383 } "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" 5.20070470124 "source-unit" "angstrom" } "host-b" { "source-value" 5.20070470124 "source-unit" "angstrom" } "host-c" { "source-value" 5.20070470124 "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" [ "K" ] } } ]