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: Al fcc Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Al__MO_140175748626_001 [4.03298845887] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.13195384 0. 0. ] [ 0. 16.13195384 0. ] [ 0. 0. 16.13195384]] Unrelaxed Cell Vector: [16.13195383548, 0.0, 16.13195383548, 0.0, 0.0, 16.13195383548] Unrelaxed Cell Energy: -748.394375906 Energy of Unrelaxed Cell With Vacancy: -748.394375906 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:14:40 -742.547545 0.5984 FIRE: 1 22:14:40 -742.591351 0.5456 FIRE: 2 22:14:40 -742.663124 0.4443 FIRE: 3 22:14:40 -742.737721 0.3045 FIRE: 4 22:14:40 -742.791289 0.1404 FIRE: 5 22:14:40 -742.812236 0.1181 FIRE: 6 22:14:40 -742.807917 0.1607 FIRE: 7 22:14:40 -742.809888 0.1553 FIRE: 8 22:14:40 -742.813603 0.1445 FIRE: 9 22:14:40 -742.818636 0.1288 FIRE: 10 22:14:40 -742.824420 0.1087 FIRE: 11 22:14:40 -742.830313 0.0848 FIRE: 12 22:14:40 -742.835697 0.0612 FIRE: 13 22:14:40 -742.840059 0.0454 FIRE: 14 22:14:40 -742.843304 0.0275 FIRE: 15 22:14:40 -742.844969 0.0357 FIRE: 16 22:14:40 -742.845198 0.0649 FIRE: 17 22:14:40 -742.845307 0.0642 FIRE: 18 22:14:40 -742.845519 0.0627 FIRE: 19 22:14:40 -742.845824 0.0604 FIRE: 20 22:14:40 -742.846208 0.0575 FIRE: 21 22:14:40 -742.846655 0.0539 FIRE: 22 22:14:40 -742.847144 0.0497 FIRE: 23 22:14:41 -742.847656 0.0450 FIRE: 24 22:14:41 -742.848223 0.0393 FIRE: 25 22:14:41 -742.848824 0.0325 FIRE: 26 22:14:41 -742.849426 0.0247 FIRE: 27 22:14:41 -742.849994 0.0160 FIRE: 28 22:14:41 -742.850502 0.0170 FIRE: 29 22:14:41 -742.850956 0.0195 FIRE: 30 22:14:41 -742.851399 0.0213 FIRE: 31 22:14:41 -742.851894 0.0216 FIRE: 32 22:14:41 -742.852487 0.0195 FIRE: 33 22:14:41 -742.853146 0.0158 FIRE: 34 22:14:41 -742.853725 0.0103 FIRE: 35 22:14:41 -742.853991 0.0058 FIRE: 36 22:14:41 -742.853856 0.0109 FIRE: 37 22:14:41 -742.853877 0.0105 FIRE: 38 22:14:41 -742.853915 0.0098 FIRE: 39 22:14:41 -742.853964 0.0087 FIRE: 40 22:14:41 -742.854017 0.0073 FIRE: 41 22:14:41 -742.854066 0.0057 FIRE: 42 22:14:41 -742.854105 0.0040 FIRE: 43 22:14:41 -742.854131 0.0029 FIRE: 44 22:14:41 -742.854147 0.0040 FIRE: 45 22:14:41 -742.854155 0.0053 FIRE: 46 22:14:41 -742.854163 0.0059 FIRE: 47 22:14:41 -742.854177 0.0056 FIRE: 48 22:14:41 -742.854198 0.0043 FIRE: 49 22:14:41 -742.854219 0.0026 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.615710 Iterations: 299 Function evaluations: 554 Current VFE: 2.61571006985 Energy of Supercell: -748.394375906 Unrelaxed Cell Volume: 4198.17861031 Current Relaxed Cell Volume: 4193.6898799 Current Relaxation Volume: 4.48873041376 Current Cell: [[1.61261782e+01 0.00000000e+00 0.00000000e+00] [5.14854969e-05 1.61262012e+01 0.00000000e+00] [4.92437518e-05 2.70645917e-05 1.61262275e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:15:17 -742.855250 0.0022 FIRE: 1 22:15:17 -742.855252 0.0021 FIRE: 2 22:15:17 -742.855256 0.0018 FIRE: 3 22:15:17 -742.855260 0.0014 FIRE: 4 22:15:17 -742.855263 0.0012 FIRE: 5 22:15:17 -742.855266 0.0010 FIRE: 6 22:15:17 -742.855268 0.0007 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.615693 Iterations: 302 Function evaluations: 566 Current VFE: 2.61569258316 Energy of Supercell: -748.394375906 Unrelaxed Cell Volume: 4198.17861031 Current Relaxed Cell Volume: 4193.67916491 Current Relaxation Volume: 4.49944539565 Current Cell: [[1.61261833e+01 0.00000000e+00 0.00000000e+00] [2.16756620e-05 1.61261895e+01 0.00000000e+00] [1.83216224e-05 4.59320840e-05 1.61261929e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:15:55 -742.855268 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.615693 Iterations: 341 Function evaluations: 604 Step Time Energy fmax FIRE: 0 22:16:34 -742.855268 0.0007 FIRE: 1 22:16:34 -742.855268 0.0007 FIRE: 2 22:16:34 -742.855269 0.0006 FIRE: 3 22:16:34 -742.855269 0.0004 FIRE: 4 22:16:34 -742.855269 0.0003 FIRE: 5 22:16:34 -742.855269 0.0003 FIRE: 6 22:16:34 -742.855270 0.0004 FIRE: 7 22:16:34 -742.855270 0.0004 FIRE: 8 22:16:34 -742.855270 0.0003 FIRE: 9 22:16:34 -742.855270 0.0002 FIRE: 10 22:16:34 -742.855270 0.0002 FIRE: 11 22:16:34 -742.855270 0.0002 FIRE: 12 22:16:34 -742.855270 0.0002 FIRE: 13 22:16:34 -742.855270 0.0001 FIRE: 14 22:16:34 -742.855270 0.0001 FIRE: 15 22:16:34 -742.855270 0.0001 FIRE: 16 22:16:35 -742.855270 0.0001 FIRE: 17 22:16:35 -742.855270 0.0001 FIRE: 18 22:16:35 -742.855270 0.0001 FIRE: 19 22:16:35 -742.855270 0.0001 Optimization terminated successfully. Current function value: 2.615690 Iterations: 331 Function evaluations: 654 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 2.61569011454 Vacancy Formation Energy (unrelaxed): 2.92341553089 Unrelaxed Cell Volume: 4198.17861031 Relaxed Cell Volume: 4193.67916491 Relaxation Volume: 4.49944539565 Relaxed Cell Vector: [16.12618207187679, -2.748472429320883e-06, 16.126183057001906, 3.3389765836003846e-06, 2.827168320229845e-07, 16.1261827812546] Unrelaxed Cell Vector: [16.13195383548, 0.0, 16.13195383548, 0.0, 0.0, 16.13195383548] Relaxed Cell: [[ 1.61261821e+01 0.00000000e+00 0.00000000e+00] [-2.74847243e-06 1.61261831e+01 0.00000000e+00] [ 3.33897658e-06 2.82716832e-07 1.61261828e+01]] Unrelaxed Cell: [[16.13195384 0. 0. ] [ 0. 16.13195384 0. ] [ 0. 0. 16.13195384]] Supercell Size: 5 Unrelaxed Cell: [[20.16494229 0. 0. ] [ 0. 20.16494229 0. ] [ 0. 0. 20.16494229]] Unrelaxed Cell Vector: [20.164942294350002, 0.0, 20.164942294350002, 0.0, 0.0, 20.164942294350002] Unrelaxed Cell Energy: -1461.70776544 Energy of Unrelaxed Cell With Vacancy: -1461.70776544 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:19 -1455.860934 0.5984 FIRE: 1 22:17:19 -1455.904743 0.5456 FIRE: 2 22:17:19 -1455.976521 0.4443 FIRE: 3 22:17:19 -1456.051129 0.3045 FIRE: 4 22:17:19 -1456.104723 0.1405 FIRE: 5 22:17:19 -1456.125739 0.1182 FIRE: 6 22:17:19 -1456.121563 0.1606 FIRE: 7 22:17:19 -1456.123544 0.1551 FIRE: 8 22:17:19 -1456.127276 0.1444 FIRE: 9 22:17:19 -1456.132333 0.1287 FIRE: 10 22:17:19 -1456.138140 0.1086 FIRE: 11 22:17:20 -1456.144053 0.0847 FIRE: 12 22:17:20 -1456.149449 0.0612 FIRE: 13 22:17:20 -1456.153808 0.0453 FIRE: 14 22:17:20 -1456.157026 0.0272 FIRE: 15 22:17:20 -1456.158628 0.0359 FIRE: 16 22:17:20 -1456.158758 0.0651 FIRE: 17 22:17:20 -1456.158866 0.0643 FIRE: 18 22:17:20 -1456.159077 0.0628 FIRE: 19 22:17:20 -1456.159381 0.0606 FIRE: 20 22:17:20 -1456.159764 0.0576 FIRE: 21 22:17:20 -1456.160210 0.0540 FIRE: 22 22:17:20 -1456.160700 0.0498 FIRE: 23 22:17:20 -1456.161213 0.0451 FIRE: 24 22:17:20 -1456.161785 0.0393 FIRE: 25 22:17:20 -1456.162395 0.0325 FIRE: 26 22:17:20 -1456.163012 0.0246 FIRE: 27 22:17:20 -1456.163605 0.0158 FIRE: 28 22:17:21 -1456.164152 0.0164 FIRE: 29 22:17:21 -1456.164659 0.0191 FIRE: 30 22:17:21 -1456.165173 0.0207 FIRE: 31 22:17:21 -1456.165759 0.0212 FIRE: 32 22:17:21 -1456.166469 0.0192 FIRE: 33 22:17:21 -1456.167279 0.0164 FIRE: 34 22:17:21 -1456.168059 0.0108 FIRE: 35 22:17:21 -1456.168592 0.0066 FIRE: 36 22:17:21 -1456.168770 0.0089 FIRE: 37 22:17:21 -1456.168791 0.0085 FIRE: 38 22:17:21 -1456.168831 0.0077 FIRE: 39 22:17:21 -1456.168884 0.0067 FIRE: 40 22:17:21 -1456.168942 0.0054 FIRE: 41 22:17:21 -1456.168999 0.0040 FIRE: 42 22:17:21 -1456.169049 0.0034 FIRE: 43 22:17:21 -1456.169089 0.0035 FIRE: 44 22:17:21 -1456.169124 0.0035 FIRE: 45 22:17:21 -1456.169156 0.0043 FIRE: 46 22:17:21 -1456.169192 0.0049 FIRE: 47 22:17:21 -1456.169237 0.0046 FIRE: 48 22:17:21 -1456.169292 0.0040 FIRE: 49 22:17:21 -1456.169343 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: 2.614278 Iterations: 320 Function evaluations: 599 Current VFE: 2.61427827088 Energy of Supercell: -1461.70776544 Unrelaxed Cell Volume: 8199.56759826 Current Relaxed Cell Volume: 8194.20987208 Current Relaxation Volume: 5.35772618172 Current Cell: [[ 2.01605489e+01 0.00000000e+00 0.00000000e+00] [ 1.57115988e-05 2.01605502e+01 0.00000000e+00] [-9.74436178e-06 4.44562695e-06 2.01605488e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:45 -1456.170072 0.0026 FIRE: 1 22:18:45 -1456.170075 0.0024 FIRE: 2 22:18:45 -1456.170082 0.0020 FIRE: 3 22:18:45 -1456.170090 0.0016 FIRE: 4 22:18:46 -1456.170099 0.0015 FIRE: 5 22:18:46 -1456.170109 0.0015 FIRE: 6 22:18:46 -1456.170118 0.0014 FIRE: 7 22:18:46 -1456.170128 0.0011 FIRE: 8 22:18:46 -1456.170139 0.0008 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.614211 Iterations: 158 Function evaluations: 346 Current VFE: 2.61421090329 Energy of Supercell: -1461.70776544 Unrelaxed Cell Volume: 8199.56759826 Current Relaxed Cell Volume: 8194.25547637 Current Relaxation Volume: 5.31212189146 Current Cell: [[ 2.01605870e+01 0.00000000e+00 0.00000000e+00] [ 1.57394982e-05 2.01605869e+01 0.00000000e+00] [-9.77626159e-06 4.48301026e-06 2.01605863e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:34 -1456.170139 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.614211 Iterations: 135 Function evaluations: 310 Step Time Energy fmax FIRE: 0 22:20:13 -1456.170139 0.0008 FIRE: 1 22:20:13 -1456.170140 0.0008 FIRE: 2 22:20:13 -1456.170142 0.0007 FIRE: 3 22:20:13 -1456.170144 0.0006 FIRE: 4 22:20:13 -1456.170147 0.0006 FIRE: 5 22:20:13 -1456.170150 0.0006 FIRE: 6 22:20:13 -1456.170153 0.0006 FIRE: 7 22:20:13 -1456.170157 0.0006 FIRE: 8 22:20:13 -1456.170161 0.0005 FIRE: 9 22:20:13 -1456.170166 0.0004 FIRE: 10 22:20:13 -1456.170170 0.0003 FIRE: 11 22:20:13 -1456.170174 0.0003 FIRE: 12 22:20:13 -1456.170176 0.0001 FIRE: 13 22:20:13 -1456.170177 0.0002 FIRE: 14 22:20:13 -1456.170177 0.0002 FIRE: 15 22:20:13 -1456.170177 0.0001 FIRE: 16 22:20:13 -1456.170177 0.0001 FIRE: 17 22:20:13 -1456.170177 0.0001 FIRE: 18 22:20:13 -1456.170177 0.0001 FIRE: 19 22:20:13 -1456.170177 0.0001 Optimization terminated successfully. Current function value: 2.614173 Iterations: 186 Function evaluations: 452 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 2.6141732256 Vacancy Formation Energy (unrelaxed): 2.92341553087 Unrelaxed Cell Volume: 8199.56759826 Relaxed Cell Volume: 8194.25547637 Relaxation Volume: 5.31212189146 Relaxed Cell Vector: [20.160564953799604, 1.5784108769685133e-05, 20.160563713339236, -9.717409226036425e-06, 4.618393477916008e-06, 20.160564352094735] Unrelaxed Cell Vector: [20.164942294350002, 0.0, 20.164942294350002, 0.0, 0.0, 20.164942294350002] Relaxed Cell: [[ 2.01605650e+01 0.00000000e+00 0.00000000e+00] [ 1.57841088e-05 2.01605637e+01 0.00000000e+00] [-9.71740923e-06 4.61839348e-06 2.01605644e+01]] Unrelaxed Cell: [[20.16494229 0. 0. ] [ 0. 20.16494229 0. ] [ 0. 0. 20.16494229]] Supercell Size: 6 Unrelaxed Cell: [[24.19793075 0. 0. ] [ 0. 24.19793075 0. ] [ 0. 0. 24.19793075]] Unrelaxed Cell Vector: [24.19793075322, 0.0, 24.19793075322, 0.0, 0.0, 24.19793075322] Unrelaxed Cell Energy: -2525.83101868 Energy of Unrelaxed Cell With Vacancy: -2525.83101868 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:18 -2519.984188 0.5984 FIRE: 1 22:21:18 -2520.027996 0.5456 FIRE: 2 22:21:18 -2520.099774 0.4443 FIRE: 3 22:21:18 -2520.174381 0.3045 FIRE: 4 22:21:18 -2520.227973 0.1405 FIRE: 5 22:21:18 -2520.248986 0.1182 FIRE: 6 22:21:18 -2520.244807 0.1606 FIRE: 7 22:21:18 -2520.246788 0.1551 FIRE: 8 22:21:19 -2520.250521 0.1444 FIRE: 9 22:21:19 -2520.255578 0.1287 FIRE: 10 22:21:19 -2520.261387 0.1086 FIRE: 11 22:21:19 -2520.267304 0.0847 FIRE: 12 22:21:19 -2520.272704 0.0612 FIRE: 13 22:21:19 -2520.277071 0.0453 FIRE: 14 22:21:19 -2520.280303 0.0273 FIRE: 15 22:21:19 -2520.281925 0.0359 FIRE: 16 22:21:19 -2520.282081 0.0651 FIRE: 17 22:21:19 -2520.282189 0.0643 FIRE: 18 22:21:19 -2520.282400 0.0628 FIRE: 19 22:21:20 -2520.282704 0.0606 FIRE: 20 22:21:20 -2520.283088 0.0576 FIRE: 21 22:21:20 -2520.283534 0.0540 FIRE: 22 22:21:20 -2520.284024 0.0498 FIRE: 23 22:21:20 -2520.284536 0.0451 FIRE: 24 22:21:20 -2520.285108 0.0393 FIRE: 25 22:21:20 -2520.285716 0.0325 FIRE: 26 22:21:20 -2520.286331 0.0246 FIRE: 27 22:21:20 -2520.286919 0.0158 FIRE: 28 22:21:20 -2520.287459 0.0164 FIRE: 29 22:21:21 -2520.287958 0.0191 FIRE: 30 22:21:21 -2520.288464 0.0207 FIRE: 31 22:21:21 -2520.289043 0.0211 FIRE: 32 22:21:21 -2520.289747 0.0192 FIRE: 33 22:21:21 -2520.290559 0.0164 FIRE: 34 22:21:21 -2520.291349 0.0109 FIRE: 35 22:21:21 -2520.291907 0.0063 FIRE: 36 22:21:21 -2520.292130 0.0091 FIRE: 37 22:21:21 -2520.292154 0.0087 FIRE: 38 22:21:21 -2520.292198 0.0079 FIRE: 39 22:21:22 -2520.292258 0.0069 FIRE: 40 22:21:22 -2520.292325 0.0056 FIRE: 41 22:21:22 -2520.292394 0.0042 FIRE: 42 22:21:22 -2520.292457 0.0035 FIRE: 43 22:21:22 -2520.292514 0.0036 FIRE: 44 22:21:22 -2520.292568 0.0037 FIRE: 45 22:21:22 -2520.292625 0.0044 FIRE: 46 22:21:22 -2520.292690 0.0050 FIRE: 47 22:21:22 -2520.292769 0.0046 FIRE: 48 22:21:23 -2520.292862 0.0040 FIRE: 49 22:21:23 -2520.292958 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: 2.614075 Iterations: 216 Function evaluations: 442 Current VFE: 2.61407537192 Energy of Supercell: -2525.83101868 Unrelaxed Cell Volume: 14168.8528098 Current Relaxed Cell Volume: 14162.1257276 Current Relaxation Volume: 6.72708222971 Current Cell: [[ 2.41937557e+01 0.00000000e+00 0.00000000e+00] [ 1.64674405e-05 2.41942488e+01 0.00000000e+00] [ 9.92483514e-05 -2.25600813e-05 2.41942972e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:23:01 -2520.293528 0.0027 FIRE: 1 22:23:01 -2520.293534 0.0025 FIRE: 2 22:23:01 -2520.293547 0.0022 FIRE: 3 22:23:01 -2520.293564 0.0017 FIRE: 4 22:23:01 -2520.293584 0.0017 FIRE: 5 22:23:01 -2520.293608 0.0017 FIRE: 6 22:23:01 -2520.293633 0.0016 FIRE: 7 22:23:01 -2520.293661 0.0015 FIRE: 8 22:23:01 -2520.293692 0.0014 FIRE: 9 22:23:02 -2520.293725 0.0012 FIRE: 10 22:23:02 -2520.293759 0.0011 FIRE: 11 22:23:02 -2520.293793 0.0010 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.613810 Iterations: 222 Function evaluations: 440 Current VFE: 2.61380965109 Energy of Supercell: -2525.83101868 Unrelaxed Cell Volume: 14168.8528098 Current Relaxed Cell Volume: 14162.1464709 Current Relaxation Volume: 6.70633885419 Current Cell: [[ 2.41940899e+01 0.00000000e+00 0.00000000e+00] [ 2.27393085e-05 2.41941244e+01 0.00000000e+00] [ 2.69569761e-06 -2.78127195e-05 2.41941229e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:24:40 -2520.293793 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.613810 Iterations: 206 Function evaluations: 416 Step Time Energy fmax FIRE: 0 22:26:18 -2520.293794 0.0010 FIRE: 1 22:26:18 -2520.293795 0.0009 FIRE: 2 22:26:18 -2520.293797 0.0008 FIRE: 3 22:26:18 -2520.293801 0.0008 FIRE: 4 22:26:18 -2520.293805 0.0008 FIRE: 5 22:26:19 -2520.293809 0.0008 FIRE: 6 22:26:19 -2520.293815 0.0007 FIRE: 7 22:26:19 -2520.293820 0.0006 FIRE: 8 22:26:19 -2520.293827 0.0005 FIRE: 9 22:26:19 -2520.293834 0.0004 FIRE: 10 22:26:19 -2520.293842 0.0005 FIRE: 11 22:26:19 -2520.293850 0.0005 FIRE: 12 22:26:20 -2520.293857 0.0003 FIRE: 13 22:26:20 -2520.293864 0.0003 FIRE: 14 22:26:20 -2520.293868 0.0002 FIRE: 15 22:26:20 -2520.293868 0.0003 FIRE: 16 22:26:20 -2520.293868 0.0003 FIRE: 17 22:26:20 -2520.293868 0.0002 FIRE: 18 22:26:20 -2520.293868 0.0001 FIRE: 19 22:26:21 -2520.293868 0.0002 Optimization terminated successfully. Current function value: 2.613735 Iterations: 201 Function evaluations: 456 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 2.61373486062 Vacancy Formation Energy (unrelaxed): 2.92341553086 Unrelaxed Cell Volume: 14168.8528098 Relaxed Cell Volume: 14162.1464709 Relaxation Volume: 6.70633885419 Relaxed Cell Vector: [24.19413332259959, 2.2927415406829682e-05, 24.194135042571865, 2.753641267121234e-06, -2.7549346849896498e-05, 24.194131286458497] Unrelaxed Cell Vector: [24.19793075322, 0.0, 24.19793075322, 0.0, 0.0, 24.19793075322] Relaxed Cell: [[ 2.41941333e+01 0.00000000e+00 0.00000000e+00] [ 2.29274154e-05 2.41941350e+01 0.00000000e+00] [ 2.75364127e-06 -2.75493468e-05 2.41941313e+01]] Unrelaxed Cell: [[24.19793075 0. 0. ] [ 0. 24.19793075 0. ] [ 0. 0. 24.19793075]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [2.9234155308876097, 2.923415530871125, 2.923415530856346] Formation Energy By Size: [2.615690114544236, 2.6141732255950956, 2.6137348606221167] Relaxation Volume By Size: [4.499445395646944, 5.312121891463903, 6.706338854193746] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.92341553 2.92341553] Fitting Results: (array([2.92341553e+00, 2.16192979e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.61569011 2.61417323] Fitting Results: (array([2.61258174, 0.19893626]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.4994454 5.31212189] Fitting Results: (array([ 6.16476608, -106.58052404]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.92341553 2.92341553] Fitting Results: (array([2.92341553e+00, 4.38496802e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.61417323 2.61373486] Fitting Results: (array([2.61313271, 0.13006433]), 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: [5.31212189 6.70633885] Fitting Results: (array([ 8.62147204, -413.66876916]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.92341553 2.92341553 2.92341553] Fitting Results: (array([2.92341553e+00, 2.72722974e-09]), array([1.71444486e-23]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.61569011 2.61417323 2.61373486] Fitting Results: (array([2.61282406, 0.18142227]), array([1.6453434e-08]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.4994454 5.31212189 6.70633885] Fitting Results: (array([ 7.24525243, -184.67243086]), array([0.32711354]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [2.92341553 2.92341553 2.92341553] Fitting Results: (array([ 2.92341553e+00, 1.40271516e-08, -3.92293589e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [2.61569011 2.61417323 2.61373486] Fitting Results: (array([ 2.61357787, -0.1686373 , 1.21528385]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [4.4994454 5.31212189 6.70633885] Fitting Results: (array([ 10.6063603 , -1745.52879152, 5418.74494939]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [2.92341553 2.92341553 2.92341553] Fitting Results: (array([ 2.92341553e+00, 8.69138965e-09, -7.58305935e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [2.61569011 2.61417323 2.61373486] Fitting Results: (array([ 2.61344823, -0.00334107, 2.3491512 ]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [4.4994454 5.31212189 6.70633885] Fitting Results: (array([ 1.00282992e+01, -1.00850086e+03, 1.04744675e+04]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [2.92341553 2.92341553 2.92341553] Fitting Results: (array([ 2.92341553e+00, 6.93868475e-09, -2.02192867e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [2.61569011 2.61417323 2.61373486] Fitting Results: (array([2.6133647 , 0.05095587, 6.26372015]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [4.4994454 5.31212189 6.70633885] Fitting Results: (array([ 9.65587455e+00, -7.66400025e+02, 2.79288678e+04]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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([2.9234155308538283, 2.9234155308360448]) list([2.9234155308460075]) list([2.9234155308216763]) list([2.9234155308258614]) list([2.9234155308285557])] Formation Energy Fits By Size: [list([2.612581735550094, 2.61313271093396]) list([2.6128240605929096]) list([2.6135778698533727]) list([2.613448225747335]) list([2.613364700569269])] Relaxation Volume Fits By Size: [list([6.164766083796446, 8.621472044756718]) list([7.245252426030138]) list([10.606360304605394]) list([10.028299183484542]) list([9.655874554634723])] [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" 2.9234155308360448 "source-unit" "eV" "source-std-uncert-value" 7.479046462322141e-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" [ "fcc" ] } "host-a" { "source-value" 4.03298845887 "source-unit" "angstrom" } "host-b" { "source-value" 4.03298845887 "source-unit" "angstrom" } "host-c" { "source-value" 4.03298845887 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.92341553087909 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.03298845887 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03298845887 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03298845887 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } { "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" 2.61313271093396 "source-unit" "eV" "source-std-uncert-value" 0.00045139791440734577 } "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" [ "fcc" ] } "host-a" { "source-value" 4.03298845887 "source-unit" "angstrom" } "host-b" { "source-value" 4.03298845887 "source-unit" "angstrom" } "host-c" { "source-value" 4.03298845887 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.92341553087909 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.03298845887 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03298845887 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03298845887 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 8.621472044756718 "source-unit" "angstrom^3" "source-std-uncert-value" 1.985224927634063 } "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" [ "fcc" ] } "host-a" { "source-value" 4.03298845887 "source-unit" "angstrom" } "host-b" { "source-value" 4.03298845887 "source-unit" "angstrom" } "host-c" { "source-value" 4.03298845887 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } } ]