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: Cs bcc Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Cs__MO_256406354561_001 [6.25258493423] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[31.26292467 0. 0. ] [ 0. 31.26292467 0. ] [ 0. 0. 31.26292467]] Unrelaxed Cell Vector: [31.26292467115, 0.0, 31.26292467115, 0.0, 0.0, 31.26292467115] Unrelaxed Cell Energy: -178.471785222 Energy of Unrelaxed Cell With Vacancy: -178.471785222 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:54:36 -177.044011 0.1305 FIRE: 1 21:54:36 -177.045531 0.1300 FIRE: 2 21:54:36 -177.048546 0.1291 FIRE: 3 21:54:36 -177.053006 0.1277 FIRE: 4 21:54:36 -177.058837 0.1259 FIRE: 5 21:54:36 -177.065942 0.1236 FIRE: 6 21:54:36 -177.074207 0.1209 FIRE: 7 21:54:36 -177.083498 0.1178 FIRE: 8 21:54:36 -177.094791 0.1139 FIRE: 9 21:54:36 -177.108253 0.1091 FIRE: 10 21:54:36 -177.123956 0.1031 FIRE: 11 21:54:36 -177.141818 0.0958 FIRE: 12 21:54:36 -177.161534 0.0871 FIRE: 13 21:54:36 -177.182520 0.0767 FIRE: 14 21:54:36 -177.203878 0.0646 FIRE: 15 21:54:36 -177.224586 0.0514 FIRE: 16 21:54:36 -177.243525 0.0362 FIRE: 17 21:54:36 -177.259924 0.0413 FIRE: 18 21:54:36 -177.273973 0.0495 FIRE: 19 21:54:36 -177.286756 0.0538 FIRE: 20 21:54:36 -177.299370 0.0525 FIRE: 21 21:54:36 -177.312365 0.0456 FIRE: 22 21:54:36 -177.325182 0.0339 FIRE: 23 21:54:36 -177.336698 0.0254 FIRE: 24 21:54:36 -177.345936 0.0200 FIRE: 25 21:54:36 -177.352461 0.0167 FIRE: 26 21:54:36 -177.356847 0.0206 FIRE: 27 21:54:36 -177.359809 0.0257 FIRE: 28 21:54:36 -177.361141 0.0243 FIRE: 29 21:54:36 -177.363573 0.0218 FIRE: 30 21:54:36 -177.366686 0.0181 FIRE: 31 21:54:36 -177.369976 0.0136 FIRE: 32 21:54:36 -177.372968 0.0086 FIRE: 33 21:54:36 -177.375325 0.0073 FIRE: 34 21:54:36 -177.376930 0.0082 FIRE: 35 21:54:36 -177.377988 0.0079 FIRE: 36 21:54:36 -177.378539 0.0068 FIRE: 37 21:54:36 -177.378687 0.0076 FIRE: 38 21:54:36 -177.378757 0.0074 FIRE: 39 21:54:36 -177.378890 0.0070 FIRE: 40 21:54:36 -177.379074 0.0065 FIRE: 41 21:54:36 -177.379293 0.0058 FIRE: 42 21:54:36 -177.379527 0.0049 FIRE: 43 21:54:36 -177.379757 0.0040 FIRE: 44 21:54:36 -177.379966 0.0031 FIRE: 45 21:54:36 -177.380154 0.0025 FIRE: 46 21:54:36 -177.380303 0.0022 FIRE: 47 21:54:36 -177.380400 0.0028 FIRE: 48 21:54:37 -177.380454 0.0031 FIRE: 49 21:54:37 -177.380493 0.0030 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.376203 Iterations: 262 Function evaluations: 527 Current VFE: 0.376203061436 Energy of Supercell: -178.471785222 Unrelaxed Cell Volume: 30555.4590353 Current Relaxed Cell Volume: 30467.1727424 Current Relaxation Volume: 88.286292982 Current Cell: [[3.12327833e+01 0.00000000e+00 0.00000000e+00] [5.50561256e-05 3.12327858e+01 0.00000000e+00] [2.97478572e-05 9.63019210e-05 3.12327873e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:54:48 -177.381695 0.0026 FIRE: 1 21:54:48 -177.381698 0.0026 FIRE: 2 21:54:48 -177.381703 0.0025 FIRE: 3 21:54:48 -177.381711 0.0025 FIRE: 4 21:54:48 -177.381722 0.0024 FIRE: 5 21:54:48 -177.381734 0.0024 FIRE: 6 21:54:48 -177.381749 0.0023 FIRE: 7 21:54:48 -177.381766 0.0022 FIRE: 8 21:54:48 -177.381786 0.0021 FIRE: 9 21:54:48 -177.381810 0.0019 FIRE: 10 21:54:48 -177.381838 0.0018 FIRE: 11 21:54:48 -177.381870 0.0016 FIRE: 12 21:54:48 -177.381905 0.0013 FIRE: 13 21:54:48 -177.381942 0.0011 FIRE: 14 21:54:48 -177.381980 0.0009 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.375918 Iterations: 226 Function evaluations: 452 Current VFE: 0.375917909995 Energy of Supercell: -178.471785222 Unrelaxed Cell Volume: 30555.4590353 Current Relaxed Cell Volume: 30467.0680937 Current Relaxation Volume: 88.3909415894 Current Cell: [[3.12327472e+01 0.00000000e+00 0.00000000e+00] [5.62806965e-05 3.12327546e+01 0.00000000e+00] [4.51833461e-05 9.23530930e-06 3.12327473e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:11 -177.381980 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.375918 Iterations: 181 Function evaluations: 383 Step Time Energy fmax FIRE: 0 21:55:33 -177.381980 0.0009 FIRE: 1 21:55:33 -177.381981 0.0009 FIRE: 2 21:55:34 -177.381982 0.0009 FIRE: 3 21:55:34 -177.381984 0.0009 FIRE: 4 21:55:34 -177.381987 0.0009 FIRE: 5 21:55:34 -177.381990 0.0009 FIRE: 6 21:55:34 -177.381994 0.0009 FIRE: 7 21:55:34 -177.381998 0.0009 FIRE: 8 21:55:34 -177.382004 0.0009 FIRE: 9 21:55:34 -177.382011 0.0008 FIRE: 10 21:55:34 -177.382019 0.0008 FIRE: 11 21:55:34 -177.382029 0.0008 FIRE: 12 21:55:34 -177.382042 0.0008 FIRE: 13 21:55:34 -177.382056 0.0007 FIRE: 14 21:55:34 -177.382073 0.0007 FIRE: 15 21:55:34 -177.382092 0.0008 FIRE: 16 21:55:34 -177.382114 0.0008 FIRE: 17 21:55:34 -177.382139 0.0008 FIRE: 18 21:55:34 -177.382166 0.0008 FIRE: 19 21:55:34 -177.382196 0.0008 Optimization terminated successfully. Current function value: 0.375670 Iterations: 285 Function evaluations: 590 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.375669763342 Vacancy Formation Energy (unrelaxed): 0.713887140887 Unrelaxed Cell Volume: 30555.4590353 Relaxed Cell Volume: 30467.0680937 Relaxation Volume: 88.3909415894 Relaxed Cell Vector: [31.232728044730038, -2.757619343255472e-06, 31.232732343418377, 1.4109087492594424e-05, 2.0709760024745444e-05, 31.23272837552245] Unrelaxed Cell Vector: [31.26292467115, 0.0, 31.26292467115, 0.0, 0.0, 31.26292467115] Relaxed Cell: [[ 3.12327280e+01 0.00000000e+00 0.00000000e+00] [-2.75761934e-06 3.12327323e+01 0.00000000e+00] [ 1.41090875e-05 2.07097600e-05 3.12327284e+01]] Unrelaxed Cell: [[31.26292467 0. 0. ] [ 0. 31.26292467 0. ] [ 0. 0. 31.26292467]] Supercell Size: 6 Unrelaxed Cell: [[37.51550961 0. 0. ] [ 0. 37.51550961 0. ] [ 0. 0. 37.51550961]] Unrelaxed Cell Vector: [37.51550960538, 0.0, 37.51550960538, 0.0, 0.0, 37.51550960538] Unrelaxed Cell Energy: -308.399244863 Energy of Unrelaxed Cell With Vacancy: -308.399244863 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:56:07 -306.971471 0.1305 FIRE: 1 21:56:07 -306.972991 0.1300 FIRE: 2 21:56:07 -306.976008 0.1291 FIRE: 3 21:56:07 -306.980469 0.1277 FIRE: 4 21:56:07 -306.986302 0.1259 FIRE: 5 21:56:07 -306.993411 0.1236 FIRE: 6 21:56:07 -307.001680 0.1209 FIRE: 7 21:56:07 -307.010975 0.1178 FIRE: 8 21:56:07 -307.022275 0.1139 FIRE: 9 21:56:07 -307.035746 0.1091 FIRE: 10 21:56:07 -307.051460 0.1031 FIRE: 11 21:56:07 -307.069336 0.0958 FIRE: 12 21:56:07 -307.089072 0.0871 FIRE: 13 21:56:07 -307.110080 0.0767 FIRE: 14 21:56:07 -307.131467 0.0646 FIRE: 15 21:56:08 -307.152203 0.0514 FIRE: 16 21:56:08 -307.171166 0.0363 FIRE: 17 21:56:08 -307.187571 0.0414 FIRE: 18 21:56:08 -307.201594 0.0496 FIRE: 19 21:56:08 -307.214303 0.0539 FIRE: 20 21:56:08 -307.226779 0.0527 FIRE: 21 21:56:08 -307.239641 0.0458 FIRE: 22 21:56:08 -307.252341 0.0340 FIRE: 23 21:56:08 -307.263774 0.0256 FIRE: 24 21:56:08 -307.272963 0.0202 FIRE: 25 21:56:08 -307.279422 0.0165 FIRE: 26 21:56:08 -307.283605 0.0208 FIRE: 27 21:56:08 -307.286274 0.0259 FIRE: 28 21:56:08 -307.287620 0.0246 FIRE: 29 21:56:08 -307.290089 0.0220 FIRE: 30 21:56:08 -307.293283 0.0183 FIRE: 31 21:56:08 -307.296717 0.0138 FIRE: 32 21:56:08 -307.299933 0.0088 FIRE: 33 21:56:08 -307.302620 0.0073 FIRE: 34 21:56:08 -307.304652 0.0082 FIRE: 35 21:56:08 -307.306185 0.0080 FIRE: 36 21:56:08 -307.307252 0.0071 FIRE: 37 21:56:08 -307.307937 0.0080 FIRE: 38 21:56:09 -307.308266 0.0071 FIRE: 39 21:56:09 -307.308353 0.0069 FIRE: 40 21:56:09 -307.308519 0.0066 FIRE: 41 21:56:09 -307.308754 0.0062 FIRE: 42 21:56:09 -307.309038 0.0056 FIRE: 43 21:56:09 -307.309353 0.0049 FIRE: 44 21:56:09 -307.309678 0.0041 FIRE: 45 21:56:09 -307.309992 0.0036 FIRE: 46 21:56:09 -307.310307 0.0030 FIRE: 47 21:56:09 -307.310600 0.0030 FIRE: 48 21:56:09 -307.310848 0.0028 FIRE: 49 21:56:09 -307.311042 0.0024 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.373570 Iterations: 189 Function evaluations: 414 Current VFE: 0.373570026714 Energy of Supercell: -308.399244863 Unrelaxed Cell Volume: 52799.8332131 Current Relaxed Cell Volume: 52714.5523816 Current Relaxation Volume: 85.2808315066 Current Cell: [[3.74952989e+01 0.00000000e+00 0.00000000e+00] [5.73946073e-05 3.74953035e+01 0.00000000e+00] [1.40533237e-05 7.19463636e-05 3.74952997e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:56:49 -307.311788 0.0017 FIRE: 1 21:56:49 -307.311790 0.0017 FIRE: 2 21:56:49 -307.311795 0.0017 FIRE: 3 21:56:49 -307.311803 0.0017 FIRE: 4 21:56:49 -307.311813 0.0017 FIRE: 5 21:56:49 -307.311825 0.0017 FIRE: 6 21:56:49 -307.311839 0.0017 FIRE: 7 21:56:49 -307.311856 0.0017 FIRE: 8 21:56:49 -307.311877 0.0017 FIRE: 9 21:56:49 -307.311902 0.0016 FIRE: 10 21:56:49 -307.311932 0.0016 FIRE: 11 21:56:49 -307.311968 0.0016 FIRE: 12 21:56:49 -307.312011 0.0016 FIRE: 13 21:56:49 -307.312060 0.0015 FIRE: 14 21:56:49 -307.312116 0.0015 FIRE: 15 21:56:49 -307.312179 0.0014 FIRE: 16 21:56:49 -307.312248 0.0014 FIRE: 17 21:56:49 -307.312324 0.0014 FIRE: 18 21:56:49 -307.312405 0.0015 FIRE: 19 21:56:49 -307.312494 0.0015 FIRE: 20 21:56:49 -307.312592 0.0015 FIRE: 21 21:56:50 -307.312700 0.0014 FIRE: 22 21:56:50 -307.312817 0.0012 FIRE: 23 21:56:50 -307.312939 0.0010 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.372418 Iterations: 160 Function evaluations: 364 Current VFE: 0.372418219113 Energy of Supercell: -308.399244863 Unrelaxed Cell Volume: 52799.8332131 Current Relaxed Cell Volume: 52714.2256754 Current Relaxation Volume: 85.6075377108 Current Cell: [[3.74952240e+01 0.00000000e+00 0.00000000e+00] [5.76593289e-05 3.74952240e+01 0.00000000e+00] [1.45299266e-05 6.96862671e-05 3.74952218e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:22 -307.312940 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.372418 Iterations: 211 Function evaluations: 425 Step Time Energy fmax FIRE: 0 21:58:03 -307.312940 0.0010 FIRE: 1 21:58:03 -307.312940 0.0010 FIRE: 2 21:58:03 -307.312941 0.0010 FIRE: 3 21:58:03 -307.312942 0.0010 FIRE: 4 21:58:03 -307.312944 0.0010 FIRE: 5 21:58:03 -307.312946 0.0010 FIRE: 6 21:58:03 -307.312949 0.0010 FIRE: 7 21:58:03 -307.312951 0.0010 FIRE: 8 21:58:03 -307.312955 0.0010 FIRE: 9 21:58:03 -307.312960 0.0009 FIRE: 10 21:58:03 -307.312965 0.0009 FIRE: 11 21:58:03 -307.312972 0.0009 FIRE: 12 21:58:03 -307.312980 0.0009 FIRE: 13 21:58:03 -307.312990 0.0009 FIRE: 14 21:58:04 -307.313001 0.0009 FIRE: 15 21:58:04 -307.313015 0.0008 FIRE: 16 21:58:04 -307.313030 0.0008 FIRE: 17 21:58:04 -307.313047 0.0007 FIRE: 18 21:58:04 -307.313066 0.0007 FIRE: 19 21:58:04 -307.313088 0.0006 Optimization terminated successfully. Current function value: 0.372247 Iterations: 338 Function evaluations: 665 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.372246667831 Vacancy Formation Energy (unrelaxed): 0.713887140888 Unrelaxed Cell Volume: 52799.8332131 Relaxed Cell Volume: 52714.2256754 Relaxation Volume: 85.6075377108 Relaxed Cell Vector: [37.49520321820545, 3.276112704716479e-06, 37.49520795509534, 3.061444622290921e-05, 2.9251005374691757e-06, 37.495207305061456] Unrelaxed Cell Vector: [37.51550960538, 0.0, 37.51550960538, 0.0, 0.0, 37.51550960538] Relaxed Cell: [[3.74952032e+01 0.00000000e+00 0.00000000e+00] [3.27611270e-06 3.74952080e+01 0.00000000e+00] [3.06144462e-05 2.92510054e-06 3.74952073e+01]] Unrelaxed Cell: [[37.51550961 0. 0. ] [ 0. 37.51550961 0. ] [ 0. 0. 37.51550961]] Supercell Size: 7 Unrelaxed Cell: [[43.76809454 0. 0. ] [ 0. 43.76809454 0. ] [ 0. 0. 43.76809454]] Unrelaxed Cell Vector: [43.76809453961, 0.0, 43.76809453961, 0.0, 0.0, 43.76809453961] Unrelaxed Cell Energy: -489.726578649 Energy of Unrelaxed Cell With Vacancy: -489.726578649 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:02 -488.298804 0.1305 FIRE: 1 21:59:02 -488.300325 0.1300 FIRE: 2 21:59:02 -488.303341 0.1291 FIRE: 3 21:59:03 -488.307803 0.1277 FIRE: 4 21:59:03 -488.313636 0.1259 FIRE: 5 21:59:03 -488.320745 0.1236 FIRE: 6 21:59:03 -488.329014 0.1209 FIRE: 7 21:59:03 -488.338310 0.1178 FIRE: 8 21:59:03 -488.349610 0.1139 FIRE: 9 21:59:03 -488.363081 0.1091 FIRE: 10 21:59:03 -488.378796 0.1031 FIRE: 11 21:59:03 -488.396674 0.0958 FIRE: 12 21:59:03 -488.416411 0.0871 FIRE: 13 21:59:03 -488.437423 0.0767 FIRE: 14 21:59:03 -488.458815 0.0646 FIRE: 15 21:59:04 -488.479560 0.0514 FIRE: 16 21:59:04 -488.498537 0.0363 FIRE: 17 21:59:04 -488.514964 0.0414 FIRE: 18 21:59:04 -488.529014 0.0496 FIRE: 19 21:59:04 -488.541754 0.0539 FIRE: 20 21:59:04 -488.554245 0.0527 FIRE: 21 21:59:04 -488.567105 0.0458 FIRE: 22 21:59:04 -488.579774 0.0340 FIRE: 23 21:59:04 -488.591143 0.0255 FIRE: 24 21:59:04 -488.600244 0.0201 FIRE: 25 21:59:04 -488.606615 0.0166 FIRE: 26 21:59:04 -488.610759 0.0207 FIRE: 27 21:59:05 -488.613454 0.0258 FIRE: 28 21:59:05 -488.614809 0.0245 FIRE: 29 21:59:05 -488.617289 0.0219 FIRE: 30 21:59:05 -488.620492 0.0183 FIRE: 31 21:59:05 -488.623926 0.0138 FIRE: 32 21:59:05 -488.627129 0.0088 FIRE: 33 21:59:05 -488.629777 0.0074 FIRE: 34 21:59:05 -488.631779 0.0083 FIRE: 35 21:59:05 -488.633296 0.0081 FIRE: 36 21:59:05 -488.634397 0.0070 FIRE: 37 21:59:05 -488.635205 0.0080 FIRE: 38 21:59:06 -488.635766 0.0072 FIRE: 39 21:59:06 -488.636070 0.0066 FIRE: 40 21:59:06 -488.636185 0.0065 FIRE: 41 21:59:06 -488.636406 0.0063 FIRE: 42 21:59:06 -488.636716 0.0060 FIRE: 43 21:59:06 -488.637092 0.0056 FIRE: 44 21:59:06 -488.637508 0.0051 FIRE: 45 21:59:06 -488.637938 0.0045 FIRE: 46 21:59:06 -488.638354 0.0039 FIRE: 47 21:59:06 -488.638774 0.0032 FIRE: 48 21:59:06 -488.639165 0.0026 FIRE: 49 21:59:06 -488.639495 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.372582 Iterations: 173 Function evaluations: 389 Current VFE: 0.372581806651 Energy of Supercell: -489.726578649 Unrelaxed Cell Volume: 83844.179593 Current Relaxed Cell Volume: 83764.9840397 Current Relaxation Volume: 79.1955532651 Current Cell: [[ 4.37543086e+01 0.00000000e+00 0.00000000e+00] [ 3.03336611e-05 4.37543090e+01 0.00000000e+00] [-6.79880769e-05 9.15900864e-05 4.37543115e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:06 -488.640110 0.0018 FIRE: 1 22:00:06 -488.640112 0.0018 FIRE: 2 22:00:06 -488.640115 0.0018 FIRE: 3 22:00:06 -488.640121 0.0018 FIRE: 4 22:00:06 -488.640128 0.0018 FIRE: 5 22:00:06 -488.640137 0.0018 FIRE: 6 22:00:06 -488.640148 0.0018 FIRE: 7 22:00:06 -488.640160 0.0018 FIRE: 8 22:00:06 -488.640175 0.0018 FIRE: 9 22:00:06 -488.640194 0.0018 FIRE: 10 22:00:06 -488.640217 0.0018 FIRE: 11 22:00:07 -488.640245 0.0017 FIRE: 12 22:00:07 -488.640281 0.0017 FIRE: 13 22:00:07 -488.640325 0.0017 FIRE: 14 22:00:07 -488.640378 0.0016 FIRE: 15 22:00:07 -488.640441 0.0016 FIRE: 16 22:00:07 -488.640514 0.0015 FIRE: 17 22:00:07 -488.640600 0.0014 FIRE: 18 22:00:07 -488.640698 0.0013 FIRE: 19 22:00:07 -488.640811 0.0013 FIRE: 20 22:00:07 -488.640938 0.0012 FIRE: 21 22:00:07 -488.641082 0.0012 FIRE: 22 22:00:07 -488.641241 0.0011 FIRE: 23 22:00:07 -488.641413 0.0010 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.371277 Iterations: 161 Function evaluations: 367 Current VFE: 0.37127655357 Energy of Supercell: -489.726578649 Unrelaxed Cell Volume: 83844.179593 Current Relaxed Cell Volume: 83758.5596687 Current Relaxation Volume: 85.6199242914 Current Cell: [[ 4.37531897e+01 0.00000000e+00 0.00000000e+00] [ 3.11371350e-05 4.37531944e+01 0.00000000e+00] [-6.90667992e-05 8.97989363e-05 4.37531892e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:02 -488.641415 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.371277 Iterations: 198 Function evaluations: 418 Step Time Energy fmax FIRE: 0 22:02:05 -488.641415 0.0010 FIRE: 1 22:02:05 -488.641416 0.0010 FIRE: 2 22:02:05 -488.641417 0.0010 FIRE: 3 22:02:05 -488.641419 0.0010 FIRE: 4 22:02:05 -488.641421 0.0010 FIRE: 5 22:02:05 -488.641424 0.0010 FIRE: 6 22:02:05 -488.641428 0.0010 FIRE: 7 22:02:05 -488.641432 0.0010 FIRE: 8 22:02:05 -488.641437 0.0010 FIRE: 9 22:02:05 -488.641444 0.0010 FIRE: 10 22:02:05 -488.641452 0.0010 FIRE: 11 22:02:05 -488.641462 0.0009 FIRE: 12 22:02:05 -488.641475 0.0009 FIRE: 13 22:02:06 -488.641490 0.0009 FIRE: 14 22:02:06 -488.641508 0.0009 FIRE: 15 22:02:06 -488.641530 0.0009 FIRE: 16 22:02:06 -488.641555 0.0009 FIRE: 17 22:02:06 -488.641586 0.0008 FIRE: 18 22:02:06 -488.641621 0.0008 FIRE: 19 22:02:06 -488.641661 0.0008 Optimization terminated successfully. Current function value: 0.370984 Iterations: 301 Function evaluations: 607 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.370983679343 Vacancy Formation Energy (unrelaxed): 0.713887140888 Unrelaxed Cell Volume: 83844.179593 Relaxed Cell Volume: 83758.5596687 Relaxation Volume: 85.6199242914 Relaxed Cell Vector: [43.75317506573989, 5.2038665175293595e-05, 43.75317092022925, -8.690336765303134e-06, 1.0660125987109821e-05, 43.7531761626026] Unrelaxed Cell Vector: [43.76809453961, 0.0, 43.76809453961, 0.0, 0.0, 43.76809453961] Relaxed Cell: [[ 4.37531751e+01 0.00000000e+00 0.00000000e+00] [ 5.20386652e-05 4.37531709e+01 0.00000000e+00] [-8.69033677e-06 1.06601260e-05 4.37531762e+01]] Unrelaxed Cell: [[43.76809454 0. 0. ] [ 0. 43.76809454 0. ] [ 0. 0. 43.76809454]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.7138871408869818, 0.7138871408881755, 0.713887140888005] Formation Energy By Size: [0.375669763341989, 0.37224666783089333, 0.37098367934333965] Relaxation Volume By Size: [88.39094158944499, 85.60753771082818, 85.61992429144448] [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: [0.71388714 0.71388714] Fitting Results: (array([ 7.13887141e-01, -3.54233563e-10]), 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: [0.37566976 0.37224667] Fitting Results: (array([0.36754461, 1.01564372]), 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: [88.39094159 85.60753771] Fitting Results: (array([ 81.78418073, 825.84510684]), 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: [0.71388714 0.71388714] Fitting Results: (array([7.13887141e-01, 9.94716228e-11]), 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: [0.37224667 0.37098368] Fitting Results: (array([0.3688356 , 0.73678969]), 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: [85.60753771 85.61992429] Fitting Results: (array([85.64099123, -7.22596051]), 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: [0.71388714 0.71388714 0.71388714] Fitting Results: (array([ 7.13887141e-01, -2.22486189e-10]), array([1.71084108e-25]), 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: [0.37566976 0.37224667 0.37098368] Fitting Results: (array([0.36812336, 0.93470244]), array([6.46443528e-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: [88.39094159 85.60753771 85.61992429] Fitting Results: (array([ 83.51317952, 584.03457268]), array([0.57695354]), 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: [0.71388714 0.71388714 0.71388714] Fitting Results: (array([ 7.13887141e-01, 2.53250773e-09, -1.17445773e-08]), 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: [0.37566976 0.37224667 0.37098368] Fitting Results: (array([ 0.37018906, -0.75878159, 7.21934592]), 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: [88.39094159 85.60753771 85.61992429] Fitting Results: (array([ 89.68442159, -4475.21650804, 21567.65753894]), 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: [0.71388714 0.71388714 0.71388714] Fitting Results: (array([ 7.13887141e-01, 1.20936229e-09, -2.75323004e-08]), 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: [0.37566976 0.37224667 0.37098368] Fitting Results: (array([ 0.36981768, 0.05455076, 16.92399783]), 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: [88.39094159 85.60753771 85.61992429] Fitting Results: (array([ 88.57491711, -2045.40170222, 50560.1190416 ]), 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: [0.71388714 0.71388714 0.71388714] Fitting Results: (array([ 7.13887141e-01, 7.72657344e-10, -8.92203870e-08]), 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: [0.37566976 0.37224667 0.37098368] Fitting Results: (array([ 0.36957585, 0.32299159, 54.84342441]), 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: [88.39094159 85.60753771 85.61992429] Fitting Results: (array([ 8.78524651e+01, -1.24343988e+03, 1.63843679e+05]), 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([0.7138871408898155, 0.7138871408877149]) list([0.7138871408888738]) list([0.7138871408855131]) list([0.7138871408861173]) list([0.7138871408865108])] Formation Energy Fits By Size: [list([0.36754461355741036, 0.3688356044353742]) list([0.36812336163320813]) list([0.37018906261388473]) list([0.3698176779786579]) list([0.36957585149842714])] Relaxation Volume Fits By Size: [list([81.78418073470621, 85.64099123170529]) list([83.51317951537541]) list([89.68442159146235]) list([88.57491711392007]) list([87.85246514053503])] [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" 0.7138871408877149 "source-unit" "eV" "source-std-uncert-value" 0.00029287422660218 } "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" 6.25258493423 "source-unit" "angstrom" } "host-b" { "source-value" 6.25258493423 "source-unit" "angstrom" } "host-c" { "source-value" 6.25258493423 "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" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.7138871408878373 "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" 6.25258493423 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.25258493423 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.25258493423 "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" [ "Cs" ] } } { "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" 0.3688356044353742 "source-unit" "eV" "source-std-uncert-value" 0.0013847831431617092 } "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" 6.25258493423 "source-unit" "angstrom" } "host-b" { "source-value" 6.25258493423 "source-unit" "angstrom" } "host-c" { "source-value" 6.25258493423 "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" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.7138871408878373 "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" 6.25258493423 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.25258493423 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.25258493423 "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" [ "Cs" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 85.64099123170529 "source-unit" "angstrom^3" "source-std-uncert-value" 4.044617399593299 } "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" 6.25258493423 "source-unit" "angstrom" } "host-b" { "source-value" 6.25258493423 "source-unit" "angstrom" } "host-c" { "source-value" 6.25258493423 "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" [ "Cs" ] } } ]