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: Na bcc Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Na__MO_636041334617_001 [4.32297445089] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[21.61487225 0. 0. ] [ 0. 21.61487225 0. ] [ 0. 0. 21.61487225]] Unrelaxed Cell Vector: [21.614872254450002, 0.0, 21.614872254450002, 0.0, 0.0, 21.614872254450002] Unrelaxed Cell Energy: -277.273855549 Energy of Unrelaxed Cell With Vacancy: -277.273855549 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:24 -275.055665 0.2979 FIRE: 1 22:00:24 -275.063594 0.2945 FIRE: 2 22:00:24 -275.079032 0.2878 FIRE: 3 22:00:24 -275.101164 0.2778 FIRE: 4 22:00:24 -275.128839 0.2648 FIRE: 5 22:00:24 -275.160645 0.2489 FIRE: 6 22:00:24 -275.195012 0.2303 FIRE: 7 22:00:24 -275.230324 0.2094 FIRE: 8 22:00:24 -275.268607 0.1839 FIRE: 9 22:00:24 -275.307863 0.1536 FIRE: 10 22:00:24 -275.345487 0.1188 FIRE: 11 22:00:24 -275.378821 0.0800 FIRE: 12 22:00:24 -275.406361 0.0970 FIRE: 13 22:00:24 -275.428889 0.1179 FIRE: 14 22:00:25 -275.449314 0.1271 FIRE: 15 22:00:25 -275.470852 0.1202 FIRE: 16 22:00:25 -275.494473 0.0950 FIRE: 17 22:00:25 -275.517264 0.0707 FIRE: 18 22:00:25 -275.533904 0.0566 FIRE: 19 22:00:25 -275.542370 0.0453 FIRE: 20 22:00:25 -275.544759 0.0437 FIRE: 21 22:00:25 -275.549243 0.0407 FIRE: 22 22:00:25 -275.555280 0.0363 FIRE: 23 22:00:25 -275.562174 0.0309 FIRE: 24 22:00:25 -275.569184 0.0276 FIRE: 25 22:00:25 -275.575643 0.0245 FIRE: 26 22:00:25 -275.581064 0.0204 FIRE: 27 22:00:25 -275.585562 0.0149 FIRE: 28 22:00:25 -275.588733 0.0129 FIRE: 29 22:00:25 -275.590429 0.0152 FIRE: 30 22:00:25 -275.590776 0.0138 FIRE: 31 22:00:25 -275.590911 0.0135 FIRE: 32 22:00:25 -275.591173 0.0129 FIRE: 33 22:00:25 -275.591544 0.0120 FIRE: 34 22:00:25 -275.592002 0.0116 FIRE: 35 22:00:26 -275.592518 0.0114 FIRE: 36 22:00:26 -275.593062 0.0110 FIRE: 37 22:00:26 -275.593606 0.0106 FIRE: 38 22:00:26 -275.594175 0.0099 FIRE: 39 22:00:26 -275.594735 0.0090 FIRE: 40 22:00:26 -275.595247 0.0077 FIRE: 41 22:00:26 -275.595682 0.0059 FIRE: 42 22:00:26 -275.596042 0.0047 FIRE: 43 22:00:26 -275.596358 0.0058 FIRE: 44 22:00:26 -275.596678 0.0062 FIRE: 45 22:00:26 -275.597050 0.0058 FIRE: 46 22:00:26 -275.597491 0.0061 FIRE: 47 22:00:26 -275.597976 0.0066 FIRE: 48 22:00:26 -275.598418 0.0053 FIRE: 49 22:00:26 -275.598661 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.564903 Iterations: 192 Function evaluations: 423 Current VFE: 0.564903069604 Energy of Supercell: -277.273855549 Unrelaxed Cell Volume: 10098.5267331 Current Relaxed Cell Volume: 10072.5624434 Current Relaxation Volume: 25.964289745 Current Cell: [[ 2.15963301e+01 0.00000000e+00 0.00000000e+00] [-2.57472584e-06 2.15963329e+01 0.00000000e+00] [ 9.27587486e-05 5.15139754e-05 2.15963321e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:11 -275.599857 0.0025 FIRE: 1 22:01:11 -275.599862 0.0025 FIRE: 2 22:01:11 -275.599871 0.0024 FIRE: 3 22:01:11 -275.599884 0.0023 FIRE: 4 22:01:11 -275.599900 0.0021 FIRE: 5 22:01:11 -275.599918 0.0019 FIRE: 6 22:01:11 -275.599938 0.0017 FIRE: 7 22:01:11 -275.599959 0.0015 FIRE: 8 22:01:11 -275.599981 0.0013 FIRE: 9 22:01:11 -275.600004 0.0011 FIRE: 10 22:01:11 -275.600024 0.0008 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.564736 Iterations: 271 Function evaluations: 528 Current VFE: 0.564735935153 Energy of Supercell: -277.273855549 Unrelaxed Cell Volume: 10098.5267331 Current Relaxed Cell Volume: 10072.5274905 Current Relaxation Volume: 25.9992425985 Current Cell: [[ 2.15963088e+01 0.00000000e+00 0.00000000e+00] [-4.43941188e-06 2.15963062e+01 0.00000000e+00] [-1.22494085e-07 7.42027208e-07 2.15963052e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:06 -275.600024 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.564736 Iterations: 110 Function evaluations: 280 Step Time Energy fmax FIRE: 0 22:02:32 -275.600024 0.0008 FIRE: 1 22:02:32 -275.600025 0.0008 FIRE: 2 22:02:32 -275.600026 0.0008 FIRE: 3 22:02:32 -275.600028 0.0008 FIRE: 4 22:02:32 -275.600030 0.0007 FIRE: 5 22:02:32 -275.600033 0.0007 FIRE: 6 22:02:32 -275.600036 0.0007 FIRE: 7 22:02:32 -275.600040 0.0006 FIRE: 8 22:02:32 -275.600044 0.0006 FIRE: 9 22:02:32 -275.600048 0.0006 FIRE: 10 22:02:32 -275.600053 0.0006 FIRE: 11 22:02:32 -275.600058 0.0006 FIRE: 12 22:02:32 -275.600063 0.0006 FIRE: 13 22:02:33 -275.600068 0.0006 FIRE: 14 22:02:33 -275.600073 0.0006 FIRE: 15 22:02:33 -275.600078 0.0006 FIRE: 16 22:02:33 -275.600083 0.0006 FIRE: 17 22:02:33 -275.600088 0.0005 FIRE: 18 22:02:33 -275.600093 0.0003 FIRE: 19 22:02:33 -275.600097 0.0002 Optimization terminated successfully. Current function value: 0.564662 Iterations: 178 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.564661643188 Vacancy Formation Energy (unrelaxed): 1.1090954222 Unrelaxed Cell Volume: 10098.5267331 Relaxed Cell Volume: 10072.5274905 Relaxation Volume: 25.9992425985 Relaxed Cell Vector: [21.596321391410406, -4.520642130336922e-06, 21.596315690186998, -1.2447492647684247e-07, 7.385883102289439e-07, 21.59631685549477] Unrelaxed Cell Vector: [21.614872254450002, 0.0, 21.614872254450002, 0.0, 0.0, 21.614872254450002] Relaxed Cell: [[ 2.15963214e+01 0.00000000e+00 0.00000000e+00] [-4.52064213e-06 2.15963157e+01 0.00000000e+00] [-1.24474926e-07 7.38588310e-07 2.15963169e+01]] Unrelaxed Cell: [[21.61487225 0. 0. ] [ 0. 21.61487225 0. ] [ 0. 0. 21.61487225]] Supercell Size: 6 Unrelaxed Cell: [[25.93784671 0. 0. ] [ 0. 25.93784671 0. ] [ 0. 0. 25.93784671]] Unrelaxed Cell Vector: [25.93784670534, 0.0, 25.93784670534, 0.0, 0.0, 25.93784670534] Unrelaxed Cell Energy: -479.129222388 Energy of Unrelaxed Cell With Vacancy: -479.129222388 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:03:14 -476.911032 0.2979 FIRE: 1 22:03:14 -476.918965 0.2945 FIRE: 2 22:03:14 -476.934410 0.2878 FIRE: 3 22:03:15 -476.956553 0.2778 FIRE: 4 22:03:15 -476.984242 0.2648 FIRE: 5 22:03:15 -477.016066 0.2489 FIRE: 6 22:03:15 -477.050455 0.2303 FIRE: 7 22:03:15 -477.085790 0.2093 FIRE: 8 22:03:15 -477.124100 0.1839 FIRE: 9 22:03:15 -477.163383 0.1536 FIRE: 10 22:03:15 -477.201026 0.1188 FIRE: 11 22:03:15 -477.234362 0.0799 FIRE: 12 22:03:15 -477.261860 0.0973 FIRE: 13 22:03:15 -477.284283 0.1183 FIRE: 14 22:03:15 -477.304522 0.1274 FIRE: 15 22:03:15 -477.325801 0.1206 FIRE: 16 22:03:16 -477.349141 0.0954 FIRE: 17 22:03:16 -477.371710 0.0710 FIRE: 18 22:03:16 -477.388218 0.0571 FIRE: 19 22:03:16 -477.396451 0.0446 FIRE: 20 22:03:16 -477.398823 0.0431 FIRE: 21 22:03:16 -477.403275 0.0400 FIRE: 22 22:03:16 -477.409273 0.0356 FIRE: 23 22:03:16 -477.416130 0.0305 FIRE: 24 22:03:16 -477.423122 0.0280 FIRE: 25 22:03:16 -477.429609 0.0248 FIRE: 26 22:03:16 -477.435138 0.0206 FIRE: 27 22:03:16 -477.439889 0.0150 FIRE: 28 22:03:16 -477.443531 0.0128 FIRE: 29 22:03:16 -477.445974 0.0153 FIRE: 30 22:03:16 -477.447322 0.0143 FIRE: 31 22:03:16 -477.447813 0.0212 FIRE: 32 22:03:17 -477.448010 0.0210 FIRE: 33 22:03:17 -477.448392 0.0205 FIRE: 34 22:03:17 -477.448937 0.0197 FIRE: 35 22:03:17 -477.449614 0.0187 FIRE: 36 22:03:17 -477.450384 0.0175 FIRE: 37 22:03:17 -477.451205 0.0160 FIRE: 38 22:03:17 -477.452036 0.0144 FIRE: 39 22:03:17 -477.452920 0.0123 FIRE: 40 22:03:17 -477.453804 0.0098 FIRE: 41 22:03:17 -477.454624 0.0077 FIRE: 42 22:03:17 -477.455326 0.0065 FIRE: 43 22:03:17 -477.455892 0.0063 FIRE: 44 22:03:18 -477.456367 0.0069 FIRE: 45 22:03:18 -477.456852 0.0072 FIRE: 46 22:03:18 -477.457452 0.0077 FIRE: 47 22:03:18 -477.458226 0.0077 FIRE: 48 22:03:18 -477.459125 0.0060 FIRE: 49 22:03:18 -477.459945 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.558978 Iterations: 195 Function evaluations: 418 Current VFE: 0.558978068882 Energy of Supercell: -479.129222388 Unrelaxed Cell Volume: 17450.2541948 Current Relaxed Cell Volume: 17424.1185253 Current Relaxation Volume: 26.1356695637 Current Cell: [[ 2.59248929e+01 0.00000000e+00 0.00000000e+00] [-7.32160931e-07 2.59248908e+01 0.00000000e+00] [ 1.14833285e-04 2.31564120e-05 2.59248892e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:04:27 -477.461149 0.0020 FIRE: 1 22:04:27 -477.461153 0.0020 FIRE: 2 22:04:27 -477.461161 0.0020 FIRE: 3 22:04:27 -477.461172 0.0019 FIRE: 4 22:04:27 -477.461187 0.0018 FIRE: 5 22:04:27 -477.461203 0.0017 FIRE: 6 22:04:27 -477.461221 0.0016 FIRE: 7 22:04:27 -477.461240 0.0014 FIRE: 8 22:04:27 -477.461260 0.0012 FIRE: 9 22:04:28 -477.461281 0.0010 FIRE: 10 22:04:28 -477.461300 0.0008 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.558827 Iterations: 159 Function evaluations: 369 Current VFE: 0.558826543937 Energy of Supercell: -479.129222388 Unrelaxed Cell Volume: 17450.2541948 Current Relaxed Cell Volume: 17424.1047242 Current Relaxation Volume: 26.1494706237 Current Cell: [[ 2.59248845e+01 0.00000000e+00 0.00000000e+00] [-1.05205582e-06 2.59248833e+01 0.00000000e+00] [ 1.38298663e-06 2.80654657e-05 2.59248847e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:27 -477.461300 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.558827 Iterations: 149 Function evaluations: 344 Step Time Energy fmax FIRE: 0 22:06:22 -477.461300 0.0008 FIRE: 1 22:06:22 -477.461301 0.0008 FIRE: 2 22:06:22 -477.461302 0.0008 FIRE: 3 22:06:22 -477.461304 0.0008 FIRE: 4 22:06:22 -477.461306 0.0008 FIRE: 5 22:06:22 -477.461309 0.0007 FIRE: 6 22:06:22 -477.461312 0.0007 FIRE: 7 22:06:22 -477.461315 0.0006 FIRE: 8 22:06:23 -477.461319 0.0006 FIRE: 9 22:06:23 -477.461324 0.0005 FIRE: 10 22:06:23 -477.461328 0.0005 FIRE: 11 22:06:23 -477.461333 0.0004 FIRE: 12 22:06:23 -477.461338 0.0004 FIRE: 13 22:06:23 -477.461343 0.0003 FIRE: 14 22:06:23 -477.461348 0.0004 FIRE: 15 22:06:23 -477.461353 0.0003 FIRE: 16 22:06:23 -477.461357 0.0004 FIRE: 17 22:06:23 -477.461362 0.0004 FIRE: 18 22:06:23 -477.461366 0.0004 FIRE: 19 22:06:23 -477.461370 0.0003 Optimization terminated successfully. Current function value: 0.558754 Iterations: 189 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.55875400844 Vacancy Formation Energy (unrelaxed): 1.1090954222 Unrelaxed Cell Volume: 17450.2541948 Relaxed Cell Volume: 17424.1047242 Relaxation Volume: 26.1494706237 Relaxed Cell Vector: [25.924891920640356, -1.0809572519810873e-06, 25.92489247123079, 1.4000047587488816e-06, 2.7310548364032003e-05, 25.92489971612769] Unrelaxed Cell Vector: [25.93784670534, 0.0, 25.93784670534, 0.0, 0.0, 25.93784670534] Relaxed Cell: [[ 2.59248919e+01 0.00000000e+00 0.00000000e+00] [-1.08095725e-06 2.59248925e+01 0.00000000e+00] [ 1.40000476e-06 2.73105484e-05 2.59248997e+01]] Unrelaxed Cell: [[25.93784671 0. 0. ] [ 0. 25.93784671 0. ] [ 0. 0. 25.93784671]] Supercell Size: 7 Unrelaxed Cell: [[30.26082116 0. 0. ] [ 0. 30.26082116 0. ] [ 0. 0. 30.26082116]] Unrelaxed Cell Vector: [30.26082115623, 0.0, 30.26082115623, 0.0, 0.0, 30.26082115623] Unrelaxed Cell Energy: -760.839459625 Energy of Unrelaxed Cell With Vacancy: -760.839459625 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:07:35 -758.621269 0.2979 FIRE: 1 22:07:35 -758.629202 0.2945 FIRE: 2 22:07:35 -758.644648 0.2878 FIRE: 3 22:07:35 -758.666793 0.2778 FIRE: 4 22:07:35 -758.694485 0.2648 FIRE: 5 22:07:35 -758.726313 0.2489 FIRE: 6 22:07:35 -758.760706 0.2303 FIRE: 7 22:07:35 -758.796047 0.2094 FIRE: 8 22:07:35 -758.834366 0.1839 FIRE: 9 22:07:35 -758.873663 0.1536 FIRE: 10 22:07:36 -758.911324 0.1188 FIRE: 11 22:07:36 -758.944687 0.0799 FIRE: 12 22:07:36 -758.972218 0.0973 FIRE: 13 22:07:36 -758.994678 0.1183 FIRE: 14 22:07:36 -759.014943 0.1275 FIRE: 15 22:07:36 -759.036215 0.1206 FIRE: 16 22:07:36 -759.059484 0.0954 FIRE: 17 22:07:36 -759.081891 0.0710 FIRE: 18 22:07:36 -759.098172 0.0570 FIRE: 19 22:07:37 -759.106241 0.0450 FIRE: 20 22:07:37 -759.108627 0.0434 FIRE: 21 22:07:37 -759.113106 0.0403 FIRE: 22 22:07:37 -759.119142 0.0359 FIRE: 23 22:07:37 -759.126041 0.0305 FIRE: 24 22:07:37 -759.133075 0.0280 FIRE: 25 22:07:37 -759.139596 0.0248 FIRE: 26 22:07:37 -759.145143 0.0208 FIRE: 27 22:07:37 -759.149884 0.0151 FIRE: 28 22:07:38 -759.153477 0.0128 FIRE: 29 22:07:38 -759.155839 0.0153 FIRE: 30 22:07:38 -759.157116 0.0142 FIRE: 31 22:07:38 -759.157631 0.0212 FIRE: 32 22:07:38 -759.157843 0.0209 FIRE: 33 22:07:38 -759.158255 0.0204 FIRE: 34 22:07:38 -759.158843 0.0197 FIRE: 35 22:07:38 -759.159574 0.0187 FIRE: 36 22:07:38 -759.160407 0.0175 FIRE: 37 22:07:39 -759.161299 0.0161 FIRE: 38 22:07:39 -759.162204 0.0144 FIRE: 39 22:07:39 -759.163173 0.0124 FIRE: 40 22:07:39 -759.164150 0.0099 FIRE: 41 22:07:39 -759.165072 0.0076 FIRE: 42 22:07:39 -759.165884 0.0064 FIRE: 43 22:07:39 -759.166575 0.0064 FIRE: 44 22:07:39 -759.167204 0.0073 FIRE: 45 22:07:39 -759.167895 0.0078 FIRE: 46 22:07:39 -759.168768 0.0079 FIRE: 47 22:07:40 -759.169886 0.0079 FIRE: 48 22:07:40 -759.171167 0.0061 FIRE: 49 22:07:40 -759.172349 0.0037 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.556776 Iterations: 178 Function evaluations: 401 Current VFE: 0.556776202288 Energy of Supercell: -760.839459625 Unrelaxed Cell Volume: 27710.3573557 Current Relaxed Cell Volume: 27684.0822665 Current Relaxation Volume: 26.2750891761 Current Cell: [[ 3.02512601e+01 0.00000000e+00 0.00000000e+00] [ 9.79029055e-05 3.02512509e+01 0.00000000e+00] [ 9.01702634e-05 -5.40234978e-05 3.02512500e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:09:28 -759.173588 0.0023 FIRE: 1 22:09:28 -759.173594 0.0022 FIRE: 2 22:09:28 -759.173606 0.0022 FIRE: 3 22:09:28 -759.173624 0.0020 FIRE: 4 22:09:28 -759.173647 0.0019 FIRE: 5 22:09:28 -759.173673 0.0019 FIRE: 6 22:09:28 -759.173703 0.0018 FIRE: 7 22:09:28 -759.173735 0.0017 FIRE: 8 22:09:28 -759.173771 0.0017 FIRE: 9 22:09:29 -759.173812 0.0016 FIRE: 10 22:09:29 -759.173854 0.0014 FIRE: 11 22:09:29 -759.173896 0.0013 FIRE: 12 22:09:29 -759.173937 0.0012 FIRE: 13 22:09:29 -759.173973 0.0013 FIRE: 14 22:09:29 -759.174007 0.0013 FIRE: 15 22:09:29 -759.174041 0.0013 FIRE: 16 22:09:29 -759.174078 0.0012 FIRE: 17 22:09:29 -759.174123 0.0011 FIRE: 18 22:09:30 -759.174177 0.0010 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.556188 Iterations: 230 Function evaluations: 463 Current VFE: 0.556187504632 Energy of Supercell: -760.839459625 Unrelaxed Cell Volume: 27710.3573557 Current Relaxed Cell Volume: 27684.037999 Current Relaxation Volume: 26.319356665 Current Cell: [[ 3.02512308e+01 0.00000000e+00 0.00000000e+00] [-1.71794629e-05 3.02512423e+01 0.00000000e+00] [ 2.68546587e-05 -4.84045079e-05 3.02512394e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:11:25 -759.174177 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.556188 Iterations: 192 Function evaluations: 397 Step Time Energy fmax FIRE: 0 22:13:06 -759.174177 0.0010 FIRE: 1 22:13:06 -759.174178 0.0010 FIRE: 2 22:13:06 -759.174180 0.0010 FIRE: 3 22:13:06 -759.174183 0.0010 FIRE: 4 22:13:06 -759.174187 0.0009 FIRE: 5 22:13:07 -759.174191 0.0009 FIRE: 6 22:13:07 -759.174197 0.0009 FIRE: 7 22:13:07 -759.174203 0.0009 FIRE: 8 22:13:07 -759.174210 0.0009 FIRE: 9 22:13:07 -759.174218 0.0008 FIRE: 10 22:13:07 -759.174226 0.0008 FIRE: 11 22:13:08 -759.174236 0.0008 FIRE: 12 22:13:08 -759.174247 0.0007 FIRE: 13 22:13:08 -759.174257 0.0007 FIRE: 14 22:13:08 -759.174268 0.0006 FIRE: 15 22:13:08 -759.174279 0.0005 FIRE: 16 22:13:08 -759.174292 0.0006 FIRE: 17 22:13:08 -759.174306 0.0006 FIRE: 18 22:13:09 -759.174321 0.0006 FIRE: 19 22:13:09 -759.174338 0.0005 Optimization terminated successfully. Current function value: 0.556010 Iterations: 220 Function evaluations: 504 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.556010256189 Vacancy Formation Energy (unrelaxed): 1.10909542219 Unrelaxed Cell Volume: 27710.3573557 Relaxed Cell Volume: 27684.037999 Relaxation Volume: 26.319356665 Relaxed Cell Vector: [30.251224981784624, -3.089727260228524e-05, 30.251233267072045, 2.4811305405509523e-05, -8.97406485413269e-06, 30.251227337529457] Unrelaxed Cell Vector: [30.26082115623, 0.0, 30.26082115623, 0.0, 0.0, 30.26082115623] Relaxed Cell: [[ 3.02512250e+01 0.00000000e+00 0.00000000e+00] [-3.08972726e-05 3.02512333e+01 0.00000000e+00] [ 2.48113054e-05 -8.97406485e-06 3.02512273e+01]] Unrelaxed Cell: [[30.26082116 0. 0. ] [ 0. 30.26082116 0. ] [ 0. 0. 30.26082116]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.1090954221993456, 1.1090954221986635, 1.1090954221863285] Formation Energy By Size: [0.5646616431881171, 0.558754008439621, 0.5560102561888698] Relaxation Volume By Size: [25.999242598545607, 26.149470623735397, 26.319356664975203] [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: [1.10909542 1.10909542] Fitting Results: (array([1.10909542e+00, 2.02365939e-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: [0.56466164 0.55875401] Fitting Results: (array([0.55063913, 1.75281471]), 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: [25.9992426 26.14947062] Fitting Results: (array([ 26.3558278 , -44.57315033]), 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: [1.10909542 1.10909542] Fitting Results: (array([1.10909542e+00, 7.19584681e-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: [0.55875401 0.55601026] Fitting Results: (array([0.55134372, 1.60062297]), 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: [26.14947062 26.31935666] Fitting Results: (array([ 26.6082967 , -99.10643325]), 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: [1.10909542 1.10909542 1.10909542] Fitting Results: (array([1.10909542e+00, 2.23233919e-09]), array([4.06599396e-23]), 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: [0.56466164 0.55875401 0.55601026] Fitting Results: (array([0.55095499, 1.70863892]), array([1.92556818e-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: [25.9992426 26.14947062 26.31935666] Fitting Results: (array([ 26.469009 , -60.40219876]), array([0.00247229]), 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: [1.10909542 1.10909542 1.10909542] Fitting Results: (array([ 1.10909542e+00, 4.47039933e-08, -1.81057250e-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: [0.56466164 0.55875401 0.55601026] Fitting Results: (array([0.5520824 , 0.78437658, 3.94014321]), 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: [25.9992426 26.14947062 26.31935666] Fitting Results: (array([ 26.87298184, -391.58351256, 1411.83053484]), 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: [1.10909542 1.10909542 1.10909542] Fitting Results: (array([ 1.10909542e+00, 2.43060624e-08, -4.24444617e-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: [0.56466164 0.55875401 0.55601026] Fitting Results: (array([0.55187971, 1.22827357, 9.2367059 ]), 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: [25.9992426 26.14947062 26.31935666] Fitting Results: (array([ 26.80035308, -232.52652036, 3309.69275542]), 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: [1.10909542 1.10909542 1.10909542] Fitting Results: (array([ 1.10909542e+00, 1.75737131e-08, -1.37544311e-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: [0.56466164 0.55875401 0.55601026] Fitting Results: (array([ 0.55174773, 1.37478204, 29.93220556]), 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: [25.9992426 26.14947062 26.31935666] Fitting Results: (array([ 26.75306098, -180.02966517, 10725.29589615]), 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([1.1090954221977265, 1.1090954221653495]) list([1.109095422183212]) list([1.1090954221314049]) list([1.1090954221407192]) list([1.1090954221467844])] Formation Energy Fits By Size: [list([0.5506391255433353, 0.5513437169277496]) list([0.5509549921500744]) list([0.5520824014436679]) list([0.5518797087533079]) list([0.5517477257490885])] Relaxation Volume Fits By Size: [list([26.355827801193897, 26.608296703619285]) list([26.46900899710436]) list([26.872981843258785]) list([26.800353079699075]) list([26.75306098253292])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.1090954221653495 "source-unit" "eV" "source-std-uncert-value" 0.00017724844303757307 } "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" 4.32297445089 "source-unit" "angstrom" } "host-b" { "source-value" 4.32297445089 "source-unit" "angstrom" } "host-c" { "source-value" 4.32297445089 "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" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.109095422193952 "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" 4.32297445089 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.32297445089 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.32297445089 "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" [ "Na" ] } } { "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" 0.5513437169277496 "source-unit" "eV" "source-std-uncert-value" 0.0007596524367213549 } "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" 4.32297445089 "source-unit" "angstrom" } "host-b" { "source-value" 4.32297445089 "source-unit" "angstrom" } "host-c" { "source-value" 4.32297445089 "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" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.109095422193952 "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" 4.32297445089 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.32297445089 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.32297445089 "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" [ "Na" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 26.608296703619285 "source-unit" "angstrom^3" "source-std-uncert-value" 0.2658346734125707 } "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" 4.32297445089 "source-unit" "angstrom" } "host-b" { "source-value" 4.32297445089 "source-unit" "angstrom" } "host-c" { "source-value" 4.32297445089 "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" [ "Na" ] } } ]