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: Ba bcc Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Ba__MO_229241184339_001 [5.03446114063] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[25.1723057 0. 0. ] [ 0. 25.1723057 0. ] [ 0. 0. 25.1723057]] Unrelaxed Cell Vector: [25.172305703150002, 0.0, 25.172305703150002, 0.0, 0.0, 25.172305703150002] Unrelaxed Cell Energy: -435.991754203 Energy of Unrelaxed Cell With Vacancy: -435.991754203 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:54:21 -432.503820 0.3423 FIRE: 1 21:54:21 -432.513669 0.3374 FIRE: 2 21:54:21 -432.532726 0.3279 FIRE: 3 21:54:21 -432.559774 0.3138 FIRE: 4 21:54:21 -432.593145 0.2956 FIRE: 5 21:54:21 -432.630893 0.2738 FIRE: 6 21:54:21 -432.670996 0.2489 FIRE: 7 21:54:21 -432.711573 0.2215 FIRE: 8 21:54:21 -432.755129 0.1894 FIRE: 9 21:54:21 -432.799995 0.1530 FIRE: 10 21:54:21 -432.844624 0.1133 FIRE: 11 21:54:21 -432.888228 0.1213 FIRE: 12 21:54:21 -432.931048 0.1314 FIRE: 13 21:54:21 -432.973693 0.1272 FIRE: 14 21:54:21 -433.015238 0.1047 FIRE: 15 21:54:21 -433.052023 0.0631 FIRE: 16 21:54:21 -433.078036 0.0542 FIRE: 17 21:54:21 -433.093208 0.0517 FIRE: 18 21:54:21 -433.101001 0.0728 FIRE: 19 21:54:21 -433.103659 0.0696 FIRE: 20 21:54:21 -433.108652 0.0633 FIRE: 21 21:54:21 -433.115392 0.0544 FIRE: 22 21:54:21 -433.123119 0.0435 FIRE: 23 21:54:21 -433.131028 0.0350 FIRE: 24 21:54:21 -433.138390 0.0308 FIRE: 25 21:54:21 -433.144666 0.0254 FIRE: 26 21:54:21 -433.149980 0.0181 FIRE: 27 21:54:21 -433.153787 0.0140 FIRE: 28 21:54:21 -433.155771 0.0183 FIRE: 29 21:54:21 -433.155919 0.0175 FIRE: 30 21:54:21 -433.156049 0.0172 FIRE: 31 21:54:21 -433.156301 0.0164 FIRE: 32 21:54:21 -433.156660 0.0159 FIRE: 33 21:54:21 -433.157104 0.0155 FIRE: 34 21:54:21 -433.157608 0.0150 FIRE: 35 21:54:21 -433.158145 0.0144 FIRE: 36 21:54:21 -433.158687 0.0137 FIRE: 37 21:54:21 -433.159262 0.0127 FIRE: 38 21:54:21 -433.159835 0.0113 FIRE: 39 21:54:22 -433.160367 0.0095 FIRE: 40 21:54:22 -433.160821 0.0072 FIRE: 41 21:54:22 -433.161187 0.0048 FIRE: 42 21:54:22 -433.161477 0.0048 FIRE: 43 21:54:22 -433.161726 0.0049 FIRE: 44 21:54:22 -433.161972 0.0055 FIRE: 45 21:54:22 -433.162234 0.0077 FIRE: 46 21:54:22 -433.162498 0.0082 FIRE: 47 21:54:22 -433.162709 0.0067 FIRE: 48 21:54:22 -433.162783 0.0039 FIRE: 49 21:54:22 -433.162803 0.0038 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.083208 Iterations: 277 Function evaluations: 536 Current VFE: 1.08320808484 Energy of Supercell: -435.991754203 Unrelaxed Cell Volume: 15950.3050032 Current Relaxed Cell Volume: 15919.8858835 Current Relaxation Volume: 30.4191196647 Current Cell: [[2.51562940e+01 0.00000000e+00 0.00000000e+00] [6.37938324e-05 2.51562930e+01 0.00000000e+00] [6.96575019e-05 4.06992390e-05 2.51562930e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:54:33 -433.164579 0.0035 FIRE: 1 21:54:33 -433.164585 0.0034 FIRE: 2 21:54:33 -433.164596 0.0033 FIRE: 3 21:54:33 -433.164611 0.0032 FIRE: 4 21:54:33 -433.164630 0.0030 FIRE: 5 21:54:33 -433.164652 0.0028 FIRE: 6 21:54:33 -433.164676 0.0026 FIRE: 7 21:54:33 -433.164700 0.0023 FIRE: 8 21:54:33 -433.164725 0.0020 FIRE: 9 21:54:33 -433.164751 0.0016 FIRE: 10 21:54:33 -433.164773 0.0014 FIRE: 11 21:54:33 -433.164791 0.0013 FIRE: 12 21:54:33 -433.164802 0.0010 FIRE: 13 21:54:33 -433.164807 0.0008 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.082980 Iterations: 306 Function evaluations: 567 Current VFE: 1.0829804623 Energy of Supercell: -435.991754203 Unrelaxed Cell Volume: 15950.3050032 Current Relaxed Cell Volume: 15919.9334651 Current Relaxation Volume: 30.3715380689 Current Cell: [[ 2.51563207e+01 0.00000000e+00 0.00000000e+00] [ 6.40396837e-06 2.51563149e+01 0.00000000e+00] [-5.18526579e-06 3.00471154e-06 2.51563195e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:54:45 -433.164807 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.082980 Iterations: 147 Function evaluations: 326 Step Time Energy fmax FIRE: 0 21:54:58 -433.164807 0.0008 FIRE: 1 21:54:58 -433.164807 0.0008 FIRE: 2 21:54:58 -433.164808 0.0007 FIRE: 3 21:54:58 -433.164810 0.0007 FIRE: 4 21:54:58 -433.164812 0.0007 FIRE: 5 21:54:58 -433.164814 0.0007 FIRE: 6 21:54:58 -433.164816 0.0006 FIRE: 7 21:54:58 -433.164818 0.0006 FIRE: 8 21:54:58 -433.164821 0.0006 FIRE: 9 21:54:58 -433.164823 0.0005 FIRE: 10 21:54:58 -433.164825 0.0004 FIRE: 11 21:54:58 -433.164827 0.0004 FIRE: 12 21:54:58 -433.164829 0.0003 FIRE: 13 21:54:58 -433.164831 0.0004 FIRE: 14 21:54:58 -433.164833 0.0004 FIRE: 15 21:54:58 -433.164835 0.0003 FIRE: 16 21:54:58 -433.164837 0.0003 FIRE: 17 21:54:58 -433.164839 0.0002 FIRE: 18 21:54:58 -433.164840 0.0003 FIRE: 19 21:54:58 -433.164840 0.0003 Optimization terminated successfully. Current function value: 1.082947 Iterations: 175 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.08294711502 Vacancy Formation Energy (unrelaxed): 1.74396701681 Unrelaxed Cell Volume: 15950.3050032 Relaxed Cell Volume: 15919.9334651 Relaxation Volume: 30.3715380689 Relaxed Cell Vector: [25.15632670791912, 6.5738214612855605e-06, 25.15632880382816, -5.07471590476555e-06, 3.0694314624698274e-06, 25.156326924933445] Unrelaxed Cell Vector: [25.172305703150002, 0.0, 25.172305703150002, 0.0, 0.0, 25.172305703150002] Relaxed Cell: [[ 2.51563267e+01 0.00000000e+00 0.00000000e+00] [ 6.57382146e-06 2.51563288e+01 0.00000000e+00] [-5.07471590e-06 3.06943146e-06 2.51563269e+01]] Unrelaxed Cell: [[25.1723057 0. 0. ] [ 0. 25.1723057 0. ] [ 0. 0. 25.1723057]] Supercell Size: 6 Unrelaxed Cell: [[30.20676684 0. 0. ] [ 0. 30.20676684 0. ] [ 0. 0. 30.20676684]] Unrelaxed Cell Vector: [30.206766843780002, 0.0, 30.206766843780002, 0.0, 0.0, 30.206766843780002] Unrelaxed Cell Energy: -753.393751263 Energy of Unrelaxed Cell With Vacancy: -753.393751263 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:25 -749.905817 0.3423 FIRE: 1 21:55:25 -749.915667 0.3374 FIRE: 2 21:55:26 -749.934726 0.3279 FIRE: 3 21:55:26 -749.961778 0.3138 FIRE: 4 21:55:26 -749.995154 0.2956 FIRE: 5 21:55:26 -750.032910 0.2738 FIRE: 6 21:55:26 -750.073025 0.2489 FIRE: 7 21:55:26 -750.113618 0.2215 FIRE: 8 21:55:26 -750.157198 0.1895 FIRE: 9 21:55:26 -750.202097 0.1530 FIRE: 10 21:55:26 -750.246769 0.1133 FIRE: 11 21:55:26 -750.290423 0.1213 FIRE: 12 21:55:26 -750.333292 0.1315 FIRE: 13 21:55:26 -750.375966 0.1274 FIRE: 14 21:55:26 -750.417506 0.1049 FIRE: 15 21:55:26 -750.454252 0.0634 FIRE: 16 21:55:26 -750.480208 0.0542 FIRE: 17 21:55:26 -750.495280 0.0517 FIRE: 18 21:55:26 -750.502824 0.0725 FIRE: 19 21:55:27 -750.505450 0.0693 FIRE: 20 21:55:27 -750.510388 0.0631 FIRE: 21 21:55:27 -750.517063 0.0543 FIRE: 22 21:55:27 -750.524741 0.0433 FIRE: 23 21:55:27 -750.532647 0.0351 FIRE: 24 21:55:27 -750.540100 0.0309 FIRE: 25 21:55:27 -750.546606 0.0256 FIRE: 26 21:55:27 -750.552406 0.0184 FIRE: 27 21:55:27 -750.557088 0.0139 FIRE: 28 21:55:27 -750.560449 0.0187 FIRE: 29 21:55:27 -750.562475 0.0186 FIRE: 30 21:55:27 -750.563393 0.0270 FIRE: 31 21:55:27 -750.563612 0.0267 FIRE: 32 21:55:27 -750.564039 0.0260 FIRE: 33 21:55:27 -750.564646 0.0249 FIRE: 34 21:55:27 -750.565400 0.0236 FIRE: 35 21:55:28 -750.566256 0.0219 FIRE: 36 21:55:28 -750.567169 0.0199 FIRE: 37 21:55:28 -750.568091 0.0177 FIRE: 38 21:55:28 -750.569071 0.0150 FIRE: 39 21:55:28 -750.570050 0.0118 FIRE: 40 21:55:28 -750.570967 0.0088 FIRE: 41 21:55:28 -750.571754 0.0077 FIRE: 42 21:55:28 -750.572394 0.0085 FIRE: 43 21:55:28 -750.572943 0.0089 FIRE: 44 21:55:28 -750.573501 0.0085 FIRE: 45 21:55:28 -750.574173 0.0084 FIRE: 46 21:55:28 -750.574995 0.0087 FIRE: 47 21:55:28 -750.575850 0.0068 FIRE: 48 21:55:28 -750.576457 0.0035 FIRE: 49 21:55:28 -750.576539 0.0042 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.072194 Iterations: 186 Function evaluations: 418 Current VFE: 1.07219356821 Energy of Supercell: -753.393751263 Unrelaxed Cell Volume: 27562.1270455 Current Relaxed Cell Volume: 27531.4480748 Current Relaxation Volume: 30.6789706744 Current Cell: [[3.01955544e+01 0.00000000e+00 0.00000000e+00] [2.25165198e-05 3.01955564e+01 0.00000000e+00] [5.62982791e-05 8.43726051e-05 3.01955545e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:56:16 -750.577591 0.0040 FIRE: 1 21:56:16 -750.577598 0.0040 FIRE: 2 21:56:16 -750.577611 0.0039 FIRE: 3 21:56:17 -750.577631 0.0037 FIRE: 4 21:56:17 -750.577655 0.0035 FIRE: 5 21:56:17 -750.577683 0.0033 FIRE: 6 21:56:17 -750.577712 0.0030 FIRE: 7 21:56:17 -750.577742 0.0027 FIRE: 8 21:56:17 -750.577774 0.0023 FIRE: 9 21:56:17 -750.577805 0.0019 FIRE: 10 21:56:17 -750.577831 0.0014 FIRE: 11 21:56:17 -750.577850 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.071934 Iterations: 237 Function evaluations: 481 Current VFE: 1.07193407702 Energy of Supercell: -753.393751263 Unrelaxed Cell Volume: 27562.1270455 Current Relaxed Cell Volume: 27531.4223885 Current Relaxation Volume: 30.7046569794 Current Cell: [[3.01955432e+01 0.00000000e+00 0.00000000e+00] [4.04684795e-05 3.01955510e+01 0.00000000e+00] [5.55536910e-06 4.55752099e-06 3.01955430e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:13 -750.577850 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.071934 Iterations: 167 Function evaluations: 374 Step Time Energy fmax FIRE: 0 21:57:53 -750.577850 0.0009 FIRE: 1 21:57:53 -750.577851 0.0009 FIRE: 2 21:57:53 -750.577851 0.0009 FIRE: 3 21:57:53 -750.577852 0.0008 FIRE: 4 21:57:53 -750.577854 0.0008 FIRE: 5 21:57:53 -750.577855 0.0008 FIRE: 6 21:57:53 -750.577857 0.0007 FIRE: 7 21:57:53 -750.577859 0.0007 FIRE: 8 21:57:53 -750.577861 0.0007 FIRE: 9 21:57:53 -750.577863 0.0006 FIRE: 10 21:57:53 -750.577866 0.0006 FIRE: 11 21:57:53 -750.577869 0.0006 FIRE: 12 21:57:54 -750.577872 0.0005 FIRE: 13 21:57:54 -750.577874 0.0004 FIRE: 14 21:57:54 -750.577877 0.0003 FIRE: 15 21:57:54 -750.577878 0.0002 FIRE: 16 21:57:54 -750.577880 0.0003 FIRE: 17 21:57:54 -750.577881 0.0003 FIRE: 18 21:57:54 -750.577881 0.0003 FIRE: 19 21:57:54 -750.577882 0.0003 Optimization terminated successfully. Current function value: 1.071902 Iterations: 244 Function evaluations: 531 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.07190201303 Vacancy Formation Energy (unrelaxed): 1.74396701681 Unrelaxed Cell Volume: 27562.1270455 Relaxed Cell Volume: 27531.4223885 Relaxation Volume: 30.7046569794 Relaxed Cell Vector: [30.19556037524992, -2.2811377599442955e-06, 30.195558207679827, 6.639063302774193e-06, 6.365344227924179e-06, 30.195559436750287] Unrelaxed Cell Vector: [30.206766843780002, 0.0, 30.206766843780002, 0.0, 0.0, 30.206766843780002] Relaxed Cell: [[ 3.01955604e+01 0.00000000e+00 0.00000000e+00] [-2.28113776e-06 3.01955582e+01 0.00000000e+00] [ 6.63906330e-06 6.36534423e-06 3.01955594e+01]] Unrelaxed Cell: [[30.20676684 0. 0. ] [ 0. 30.20676684 0. ] [ 0. 0. 30.20676684]] Supercell Size: 7 Unrelaxed Cell: [[35.24122798 0. 0. ] [ 0. 35.24122798 0. ] [ 0. 0. 35.24122798]] Unrelaxed Cell Vector: [35.24122798441, 0.0, 35.24122798441, 0.0, 0.0, 35.24122798441] Unrelaxed Cell Energy: -1196.36137353 Energy of Unrelaxed Cell With Vacancy: -1196.36137353 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:52 -1192.873439 0.3423 FIRE: 1 21:58:52 -1192.883289 0.3374 FIRE: 2 21:58:52 -1192.902348 0.3279 FIRE: 3 21:58:52 -1192.929400 0.3138 FIRE: 4 21:58:52 -1192.962777 0.2956 FIRE: 5 21:58:52 -1193.000532 0.2738 FIRE: 6 21:58:52 -1193.040647 0.2489 FIRE: 7 21:58:52 -1193.081241 0.2215 FIRE: 8 21:58:52 -1193.124821 0.1895 FIRE: 9 21:58:53 -1193.169722 0.1530 FIRE: 10 21:58:53 -1193.214398 0.1133 FIRE: 11 21:58:53 -1193.258061 0.1213 FIRE: 12 21:58:53 -1193.300945 0.1315 FIRE: 13 21:58:53 -1193.343647 0.1273 FIRE: 14 21:58:53 -1193.385225 0.1049 FIRE: 15 21:58:53 -1193.422013 0.0634 FIRE: 16 21:58:53 -1193.447992 0.0542 FIRE: 17 21:58:53 -1193.463066 0.0517 FIRE: 18 21:58:53 -1193.470580 0.0724 FIRE: 19 21:58:53 -1193.473205 0.0692 FIRE: 20 21:58:53 -1193.478140 0.0630 FIRE: 21 21:58:53 -1193.484811 0.0541 FIRE: 22 21:58:53 -1193.492482 0.0432 FIRE: 23 21:58:54 -1193.500378 0.0350 FIRE: 24 21:58:54 -1193.507811 0.0309 FIRE: 25 21:58:54 -1193.514287 0.0256 FIRE: 26 21:58:54 -1193.520037 0.0184 FIRE: 27 21:58:54 -1193.524660 0.0140 FIRE: 28 21:58:54 -1193.527979 0.0188 FIRE: 29 21:58:54 -1193.530071 0.0187 FIRE: 30 21:58:54 -1193.531305 0.0270 FIRE: 31 21:58:54 -1193.532455 0.0360 FIRE: 32 21:58:54 -1193.534500 0.0395 FIRE: 33 21:58:54 -1193.537963 0.0354 FIRE: 34 21:58:54 -1193.542139 0.0234 FIRE: 35 21:58:55 -1193.545310 0.0099 FIRE: 36 21:58:55 -1193.546266 0.0126 FIRE: 37 21:58:55 -1193.546629 0.0113 FIRE: 38 21:58:55 -1193.547257 0.0087 FIRE: 39 21:58:55 -1193.547987 0.0056 FIRE: 40 21:58:55 -1193.548653 0.0041 FIRE: 41 21:58:55 -1193.549146 0.0030 FIRE: 42 21:58:55 -1193.549446 0.0057 FIRE: 43 21:58:55 -1193.549596 0.0075 FIRE: 44 21:58:55 -1193.549652 0.0077 FIRE: 45 21:58:55 -1193.549666 0.0076 FIRE: 46 21:58:55 -1193.549695 0.0072 FIRE: 47 21:58:55 -1193.549734 0.0066 FIRE: 48 21:58:55 -1193.549781 0.0059 FIRE: 49 21:58:56 -1193.549831 0.0051 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.066877 Iterations: 259 Function evaluations: 514 Current VFE: 1.06687655814 Energy of Supercell: -1196.36137353 Unrelaxed Cell Volume: 43767.6369287 Current Relaxed Cell Volume: 43736.8951023 Current Relaxation Volume: 30.7418264506 Current Cell: [[3.52329739e+01 0.00000000e+00 0.00000000e+00] [1.72514324e-05 3.52329733e+01 0.00000000e+00] [3.81362586e-05 5.17082253e-05 3.52329779e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:19 -1193.550530 0.0043 FIRE: 1 22:00:20 -1193.550534 0.0042 FIRE: 2 22:00:20 -1193.550542 0.0040 FIRE: 3 22:00:20 -1193.550554 0.0038 FIRE: 4 22:00:20 -1193.550568 0.0036 FIRE: 5 22:00:20 -1193.550585 0.0032 FIRE: 6 22:00:20 -1193.550602 0.0028 FIRE: 7 22:00:20 -1193.550621 0.0024 FIRE: 8 22:00:20 -1193.550640 0.0019 FIRE: 9 22:00:20 -1193.550660 0.0013 FIRE: 10 22:00:20 -1193.550680 0.0006 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.066727 Iterations: 205 Function evaluations: 432 Current VFE: 1.06672676459 Energy of Supercell: -1196.36137353 Unrelaxed Cell Volume: 43767.6369287 Current Relaxed Cell Volume: 43736.8312176 Current Relaxation Volume: 30.8057111255 Current Cell: [[3.52329538e+01 0.00000000e+00 0.00000000e+00] [2.43423807e-05 3.52329588e+01 0.00000000e+00] [3.67056277e-05 3.44318235e-06 3.52329611e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:32 -1193.550680 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.066727 Iterations: 168 Function evaluations: 367 Step Time Energy fmax FIRE: 0 22:02:32 -1193.550680 0.0006 FIRE: 1 22:02:32 -1193.550681 0.0006 FIRE: 2 22:02:32 -1193.550682 0.0006 FIRE: 3 22:02:32 -1193.550684 0.0006 FIRE: 4 22:02:32 -1193.550687 0.0006 FIRE: 5 22:02:33 -1193.550691 0.0006 FIRE: 6 22:02:33 -1193.550695 0.0005 FIRE: 7 22:02:33 -1193.550699 0.0005 FIRE: 8 22:02:33 -1193.550704 0.0005 FIRE: 9 22:02:33 -1193.550710 0.0005 FIRE: 10 22:02:33 -1193.550718 0.0004 FIRE: 11 22:02:33 -1193.550726 0.0004 FIRE: 12 22:02:33 -1193.550734 0.0004 FIRE: 13 22:02:33 -1193.550744 0.0003 FIRE: 14 22:02:33 -1193.550753 0.0003 FIRE: 15 22:02:33 -1193.550763 0.0003 FIRE: 16 22:02:33 -1193.550771 0.0004 FIRE: 17 22:02:34 -1193.550778 0.0004 FIRE: 18 22:02:34 -1193.550783 0.0003 FIRE: 19 22:02:34 -1193.550784 0.0002 Optimization terminated successfully. Current function value: 1.066622 Iterations: 231 Function evaluations: 514 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.0666221176 Vacancy Formation Energy (unrelaxed): 1.7439670168 Unrelaxed Cell Volume: 43767.6369287 Relaxed Cell Volume: 43736.8312176 Relaxation Volume: 30.8057111255 Relaxed Cell Vector: [35.23295751560023, 3.0394177448143636e-05, 35.23294692745508, 1.0819003526861179e-05, 4.485937490432888e-06, 35.23294620779856] Unrelaxed Cell Vector: [35.24122798441, 0.0, 35.24122798441, 0.0, 0.0, 35.24122798441] Relaxed Cell: [[3.52329575e+01 0.00000000e+00 0.00000000e+00] [3.03941774e-05 3.52329469e+01 0.00000000e+00] [1.08190035e-05 4.48593749e-06 3.52329462e+01]] Unrelaxed Cell: [[35.24122798 0. 0. ] [ 0. 35.24122798 0. ] [ 0. 0. 35.24122798]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.7439670168116663, 1.7439670168112116, 1.743967016800525] Formation Energy By Size: [1.0829471150207155, 1.0719020130312629, 1.0666221175963528] Relaxation Volume By Size: [30.371538068906375, 30.704656979371066, 30.80571112553298] [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: [1.74396702 1.74396702] Fitting Results: (array([1.74396702e+00, 1.34910627e-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: [1.08294712 1.07190201] Fitting Results: (array([1.05673017, 3.27711817]), 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: [30.37153807 30.70465698] Fitting Results: (array([ 31.1622379 , -98.83747893]), 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: [1.74396702 1.74396702] Fitting Results: (array([1.74396702e+00, 6.23428778e-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: [1.07190201 1.06662212] Fitting Results: (array([1.05764214, 3.08013302]), 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: [30.70465698 30.80571113] Fitting Results: (array([ 30.97758274, -58.9519652 ]), 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: [1.74396702 1.74396702 1.74396702] Fitting Results: (array([1.74396702e+00, 1.90526865e-09]), array([3.09277743e-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: [1.08294712 1.07190201 1.06662212] Fitting Results: (array([1.057139 , 3.21994047]), array([3.22584688e-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: [30.37153807 30.70465698 30.80571113] Fitting Results: (array([ 31.07945744, -87.26015047]), array([0.00132253]), 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: [1.74396702 1.74396702 1.74396702] Fitting Results: (array([ 1.74396702e+00, 3.89469033e-08, -1.57909002e-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: [1.08294712 1.07190201 1.06662212] Fitting Results: (array([1.05859823, 2.02364714, 5.0998151 ]), 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: [30.37153807 30.70465698 30.80571113] Fitting Results: (array([ 30.78399266, 154.96507656, -1032.60950297]), 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: [1.74396702 1.74396702 1.74396702] Fitting Results: (array([ 1.74396702e+00, 2.11568567e-08, -3.70179188e-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: [1.08294712 1.07190201 1.06662212] Fitting Results: (array([ 1.05833588, 2.5981929 , 11.95527414]), 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: [30.37153807 30.70465698 30.80571113] Fitting Results: (array([ 30.83711317, 38.63116991, -2420.70142756]), 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: [1.74396702 1.74396702 1.74396702] Fitting Results: (array([ 1.74396702e+00, 1.52852412e-08, -1.19959211e-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: [1.08294712 1.07190201 1.06662212] Fitting Results: (array([ 1.05816506, 2.78782207, 38.74192023]), 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: [30.37153807 30.70465698 30.80571113] Fitting Results: (array([ 3.08717025e+01, 2.35094590e-01, -7.84445597e+03]), 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([1.7439670168105872, 1.743967016782349]) list([1.7439670167979289]) list([1.7439670167527448]) list([1.7439670167608678]) list([1.7439670167661585])] Formation Energy Fits By Size: [list([1.0567301696391576, 1.0576421379590257]) list([1.0571390028225065]) list([1.0585982337782414]) list([1.0583358841152086]) list([1.0581650555736288])] Relaxation Volume Fits By Size: [list([31.162237900339047, 30.97758274420206]) list([31.079457442223845]) list([30.783992661155217]) list([30.83711316647812]) list([30.87170249412352])] [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" 1.743967016782349 "source-unit" "eV" "source-std-uncert-value" 0.00010464699721524503 } "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" 5.03446114063 "source-unit" "angstrom" } "host-b" { "source-value" 5.03446114063 "source-unit" "angstrom" } "host-c" { "source-value" 5.03446114063 "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" [ "Ba" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.7439670168109291 "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" 5.03446114063 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.03446114063 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.03446114063 "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" [ "Ba" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.0576421379590257 "source-unit" "eV" "source-std-uncert-value" 0.0009618057025968255 } "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" 5.03446114063 "source-unit" "angstrom" } "host-b" { "source-value" 5.03446114063 "source-unit" "angstrom" } "host-c" { "source-value" 5.03446114063 "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" [ "Ba" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.7439670168109291 "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" 5.03446114063 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.03446114063 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.03446114063 "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" [ "Ba" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 30.97758274420206 "source-unit" "angstrom^3" "source-std-uncert-value" 0.19569416999785544 } "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" 5.03446114063 "source-unit" "angstrom" } "host-b" { "source-value" 5.03446114063 "source-unit" "angstrom" } "host-c" { "source-value" 5.03446114063 "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" [ "Ba" ] } } ]