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: Co hcp EAM_Dynamo_PurjaPun_Mishin_Co__MO_885079680379_004 [2.49355573546, 4.25992531001] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.46777868 0. 0. ] [-6.23388934 10.79741306 0. ] [ 0. 0. 21.29962655]] Unrelaxed Cell Vector: [12.4677786773, -6.23388933865, 10.797413063303747, 0.0, 0.0, 21.29962655005] Unrelaxed Cell Energy: -1092.28257652 Energy of Unrelaxed Cell With Vacancy: -1092.28257652 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 09:37:33 -1086.306753 0.3185 FIRE: 1 09:37:33 -1086.314807 0.2826 FIRE: 2 09:37:33 -1086.327069 0.2160 FIRE: 3 09:37:33 -1086.338058 0.1282 FIRE: 4 09:37:33 -1086.343786 0.0651 FIRE: 5 09:37:33 -1086.344182 0.0833 FIRE: 6 09:37:33 -1086.344504 0.0806 FIRE: 7 09:37:33 -1086.345098 0.0753 FIRE: 8 09:37:33 -1086.345868 0.0675 FIRE: 9 09:37:33 -1086.346694 0.0576 FIRE: 10 09:37:33 -1086.347450 0.0458 FIRE: 11 09:37:33 -1086.348029 0.0326 FIRE: 12 09:37:33 -1086.348366 0.0184 FIRE: 13 09:37:33 -1086.348465 0.0209 FIRE: 14 09:37:33 -1086.348471 0.0208 FIRE: 15 09:37:33 -1086.348484 0.0204 FIRE: 16 09:37:33 -1086.348503 0.0199 FIRE: 17 09:37:33 -1086.348526 0.0192 FIRE: 18 09:37:33 -1086.348554 0.0183 FIRE: 19 09:37:33 -1086.348585 0.0173 FIRE: 20 09:37:33 -1086.348619 0.0162 FIRE: 21 09:37:33 -1086.348657 0.0149 FIRE: 22 09:37:33 -1086.348700 0.0132 FIRE: 23 09:37:33 -1086.348746 0.0113 FIRE: 24 09:37:34 -1086.348793 0.0092 FIRE: 25 09:37:34 -1086.348841 0.0069 FIRE: 26 09:37:34 -1086.348888 0.0061 FIRE: 27 09:37:34 -1086.348937 0.0062 FIRE: 28 09:37:34 -1086.348989 0.0067 FIRE: 29 09:37:34 -1086.349045 0.0064 FIRE: 30 09:37:34 -1086.349104 0.0052 FIRE: 31 09:37:34 -1086.349159 0.0038 FIRE: 32 09:37:34 -1086.349199 0.0030 FIRE: 33 09:37:34 -1086.349220 0.0037 FIRE: 34 09:37:34 -1086.349232 0.0055 FIRE: 35 09:37:34 -1086.349243 0.0057 FIRE: 36 09:37:34 -1086.349246 0.0054 FIRE: 37 09:37:34 -1086.349251 0.0049 FIRE: 38 09:37:34 -1086.349257 0.0043 FIRE: 39 09:37:34 -1086.349264 0.0036 FIRE: 40 09:37:34 -1086.349271 0.0027 FIRE: 41 09:37:34 -1086.349277 0.0024 FIRE: 42 09:37:34 -1086.349283 0.0027 FIRE: 43 09:37:34 -1086.349287 0.0028 FIRE: 44 09:37:34 -1086.349291 0.0026 FIRE: 45 09:37:34 -1086.349295 0.0020 FIRE: 46 09:37:34 -1086.349298 0.0016 FIRE: 47 09:37:34 -1086.349299 0.0014 FIRE: 48 09:37:34 -1086.349299 0.0014 FIRE: 49 09:37:34 -1086.349299 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.944842 Iterations: 232 Function evaluations: 464 Current VFE: -3.94484239726 Energy of Supercell: -1092.28257652 Unrelaxed Cell Volume: 2867.35053674 Current Relaxed Cell Volume: 2782.55782082 Current Relaxation Volume: 84.7927159226 Current Cell: [[ 1.25882071e+01 0.00000000e+00 0.00000000e+00] [-6.29410323e+00 1.09017067e+01 0.00000000e+00] [-3.62569348e-05 8.51638805e-05 2.02761653e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 09:37:40 -1091.858289 0.1937 FIRE: 1 09:37:40 -1091.861194 0.1716 FIRE: 2 09:37:40 -1091.865712 0.1320 FIRE: 3 09:37:40 -1091.870035 0.0864 FIRE: 4 09:37:40 -1091.872914 0.0602 FIRE: 5 09:37:40 -1091.874328 0.0688 FIRE: 6 09:37:40 -1091.874964 0.0786 FIRE: 7 09:37:40 -1091.875117 0.0752 FIRE: 8 09:37:40 -1091.875400 0.0684 FIRE: 9 09:37:40 -1091.875768 0.0586 FIRE: 10 09:37:40 -1091.876167 0.0465 FIRE: 11 09:37:40 -1091.876543 0.0326 FIRE: 12 09:37:40 -1091.876850 0.0279 FIRE: 13 09:37:40 -1091.877066 0.0266 FIRE: 14 09:37:40 -1091.877205 0.0236 FIRE: 15 09:37:40 -1091.877279 0.0235 FIRE: 16 09:37:40 -1091.877329 0.0312 FIRE: 17 09:37:40 -1091.877398 0.0341 FIRE: 18 09:37:40 -1091.877506 0.0316 FIRE: 19 09:37:40 -1091.877636 0.0242 FIRE: 20 09:37:40 -1091.877743 0.0175 FIRE: 21 09:37:40 -1091.877797 0.0171 FIRE: 22 09:37:40 -1091.877811 0.0163 FIRE: 23 09:37:40 -1091.877838 0.0147 FIRE: 24 09:37:40 -1091.877872 0.0125 FIRE: 25 09:37:40 -1091.877908 0.0098 FIRE: 26 09:37:40 -1091.877939 0.0067 FIRE: 27 09:37:40 -1091.877961 0.0040 FIRE: 28 09:37:40 -1091.877975 0.0055 FIRE: 29 09:37:40 -1091.877980 0.0065 FIRE: 30 09:37:40 -1091.877981 0.0066 FIRE: 31 09:37:40 -1091.877982 0.0065 FIRE: 32 09:37:40 -1091.877983 0.0062 FIRE: 33 09:37:40 -1091.877985 0.0058 FIRE: 34 09:37:40 -1091.877987 0.0052 FIRE: 35 09:37:40 -1091.877990 0.0045 FIRE: 36 09:37:40 -1091.877992 0.0037 FIRE: 37 09:37:40 -1091.877995 0.0029 FIRE: 38 09:37:40 -1091.877997 0.0019 FIRE: 39 09:37:40 -1091.877998 0.0013 FIRE: 40 09:37:40 -1091.877999 0.0011 FIRE: 41 09:37:40 -1091.877999 0.0017 FIRE: 42 09:37:40 -1091.877999 0.0017 FIRE: 43 09:37:40 -1091.877999 0.0016 FIRE: 44 09:37:40 -1091.877999 0.0016 FIRE: 45 09:37:40 -1091.877999 0.0015 FIRE: 46 09:37:40 -1091.877999 0.0014 FIRE: 47 09:37:40 -1091.878000 0.0013 FIRE: 48 09:37:40 -1091.878000 0.0012 FIRE: 49 09:37:40 -1091.878000 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.964643 Iterations: 203 Function evaluations: 425 Current VFE: -3.96464284765 Energy of Supercell: -1092.28257652 Unrelaxed Cell Volume: 2867.35053674 Current Relaxed Cell Volume: 2782.43727449 Current Relaxation Volume: 84.9132622509 Current Cell: [[ 1.25890838e+01 0.00000000e+00 0.00000000e+00] [-6.29454193e+00 1.09024655e+01 0.00000000e+00] [-3.69323821e-05 8.54395356e-05 2.02724641e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 09:37:45 -1091.878089 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.964643 Iterations: 282 Function evaluations: 537 Step Time Energy fmax FIRE: 0 09:37:53 -1091.878089 0.0008 FIRE: 1 09:37:53 -1091.878089 0.0007 FIRE: 2 09:37:53 -1091.878089 0.0005 FIRE: 3 09:37:53 -1091.878090 0.0003 FIRE: 4 09:37:53 -1091.878090 0.0003 FIRE: 5 09:37:53 -1091.878090 0.0002 FIRE: 6 09:37:53 -1091.878090 0.0003 FIRE: 7 09:37:53 -1091.878090 0.0003 FIRE: 8 09:37:53 -1091.878090 0.0002 FIRE: 9 09:37:53 -1091.878090 0.0002 FIRE: 10 09:37:53 -1091.878090 0.0002 FIRE: 11 09:37:53 -1091.878090 0.0002 FIRE: 12 09:37:53 -1091.878090 0.0002 FIRE: 13 09:37:53 -1091.878090 0.0002 FIRE: 14 09:37:53 -1091.878090 0.0002 FIRE: 15 09:37:53 -1091.878090 0.0001 FIRE: 16 09:37:53 -1091.878090 0.0001 FIRE: 17 09:37:53 -1091.878090 0.0001 FIRE: 18 09:37:53 -1091.878090 0.0001 FIRE: 19 09:37:53 -1091.878090 0.0001 Optimization terminated successfully. Current function value: -3.964644 Iterations: 324 Function evaluations: 646 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -3.96464410353 Vacancy Formation Energy (unrelaxed): 1.60669293828 Unrelaxed Cell Volume: 2867.35053674 Relaxed Cell Volume: 2782.43727449 Relaxation Volume: 84.9132622509 Relaxed Cell Vector: [12.589082167863435, -6.294541500932224, 10.902464925025885, -1.099660948376604e-06, -1.5319014806161326e-06, 20.272467770357245] Unrelaxed Cell Vector: [12.4677786773, -6.23388933865, 10.797413063303747, 0.0, 0.0, 21.29962655005] Relaxed Cell: [[ 1.25890822e+01 0.00000000e+00 0.00000000e+00] [-6.29454150e+00 1.09024649e+01 0.00000000e+00] [-1.09966095e-06 -1.53190148e-06 2.02724678e+01]] Unrelaxed Cell: [[12.46777868 0. 0. ] [-6.23388934 10.79741306 0. ] [ 0. 0. 21.29962655]] Supercell Size: 6 Unrelaxed Cell: [[14.96133441 0. 0. ] [-7.48066721 12.95689568 0. ] [ 0. 0. 25.55955186]] Unrelaxed Cell Vector: [14.961334412760001, -7.480667206380001, 12.956895675964496, 0.0, 0.0, 25.559551860059997] Unrelaxed Cell Energy: -1887.46429223 Energy of Unrelaxed Cell With Vacancy: -1887.46429223 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 09:38:01 -1881.488469 0.3194 FIRE: 1 09:38:01 -1881.496535 0.2837 FIRE: 2 09:38:01 -1881.508843 0.2173 FIRE: 3 09:38:01 -1881.519931 0.1298 FIRE: 4 09:38:01 -1881.525826 0.0703 FIRE: 5 09:38:01 -1881.526462 0.0812 FIRE: 6 09:38:01 -1881.526799 0.0786 FIRE: 7 09:38:01 -1881.527422 0.0734 FIRE: 8 09:38:01 -1881.528236 0.0658 FIRE: 9 09:38:01 -1881.529121 0.0563 FIRE: 10 09:38:01 -1881.529950 0.0451 FIRE: 11 09:38:01 -1881.530616 0.0328 FIRE: 12 09:38:01 -1881.531053 0.0199 FIRE: 13 09:38:01 -1881.531269 0.0232 FIRE: 14 09:38:01 -1881.531291 0.0344 FIRE: 15 09:38:01 -1881.531307 0.0340 FIRE: 16 09:38:01 -1881.531338 0.0332 FIRE: 17 09:38:01 -1881.531383 0.0321 FIRE: 18 09:38:01 -1881.531439 0.0306 FIRE: 19 09:38:01 -1881.531503 0.0287 FIRE: 20 09:38:01 -1881.531572 0.0266 FIRE: 21 09:38:01 -1881.531643 0.0242 FIRE: 22 09:38:01 -1881.531719 0.0213 FIRE: 23 09:38:01 -1881.531796 0.0179 FIRE: 24 09:38:01 -1881.531869 0.0139 FIRE: 25 09:38:01 -1881.531933 0.0096 FIRE: 26 09:38:01 -1881.531986 0.0104 FIRE: 27 09:38:01 -1881.532031 0.0118 FIRE: 28 09:38:01 -1881.532077 0.0120 FIRE: 29 09:38:01 -1881.532133 0.0110 FIRE: 30 09:38:01 -1881.532203 0.0084 FIRE: 31 09:38:01 -1881.532279 0.0079 FIRE: 32 09:38:01 -1881.532340 0.0062 FIRE: 33 09:38:01 -1881.532365 0.0060 FIRE: 34 09:38:01 -1881.532367 0.0058 FIRE: 35 09:38:01 -1881.532371 0.0054 FIRE: 36 09:38:01 -1881.532376 0.0048 FIRE: 37 09:38:01 -1881.532383 0.0041 FIRE: 38 09:38:01 -1881.532390 0.0034 FIRE: 39 09:38:01 -1881.532397 0.0028 FIRE: 40 09:38:01 -1881.532404 0.0024 FIRE: 41 09:38:01 -1881.532411 0.0022 FIRE: 42 09:38:01 -1881.532418 0.0020 FIRE: 43 09:38:01 -1881.532426 0.0020 FIRE: 44 09:38:01 -1881.532435 0.0021 FIRE: 45 09:38:01 -1881.532445 0.0017 FIRE: 46 09:38:01 -1881.532455 0.0011 FIRE: 47 09:38:01 -1881.532464 0.0016 FIRE: 48 09:38:01 -1881.532471 0.0021 FIRE: 49 09:38:01 -1881.532478 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7.934453 Iterations: 225 Function evaluations: 462 Current VFE: -7.93445305372 Energy of Supercell: -1887.46429223 Unrelaxed Cell Volume: 4954.78172749 Current Relaxed Cell Volume: 4810.12943144 Current Relaxation Volume: 144.652296052 Current Cell: [[ 1.51083924e+01 0.00000000e+00 0.00000000e+00] [-7.55419615e+00 1.30842515e+01 0.00000000e+00] [-1.37283719e-05 9.55337694e-05 2.43326620e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 09:38:09 -1891.029615 0.1929 FIRE: 1 09:38:09 -1891.032512 0.1709 FIRE: 2 09:38:09 -1891.037030 0.1314 FIRE: 3 09:38:09 -1891.041378 0.0861 FIRE: 4 09:38:09 -1891.044317 0.0603 FIRE: 5 09:38:09 -1891.045808 0.0690 FIRE: 6 09:38:09 -1891.046515 0.0785 FIRE: 7 09:38:09 -1891.046667 0.0750 FIRE: 8 09:38:09 -1891.046948 0.0682 FIRE: 9 09:38:09 -1891.047314 0.0584 FIRE: 10 09:38:09 -1891.047711 0.0462 FIRE: 11 09:38:09 -1891.048086 0.0324 FIRE: 12 09:38:09 -1891.048395 0.0280 FIRE: 13 09:38:09 -1891.048614 0.0267 FIRE: 14 09:38:09 -1891.048759 0.0238 FIRE: 15 09:38:09 -1891.048841 0.0238 FIRE: 16 09:38:09 -1891.048903 0.0316 FIRE: 17 09:38:09 -1891.048988 0.0343 FIRE: 18 09:38:09 -1891.049115 0.0317 FIRE: 19 09:38:09 -1891.049269 0.0241 FIRE: 20 09:38:09 -1891.049404 0.0176 FIRE: 21 09:38:09 -1891.049483 0.0172 FIRE: 22 09:38:09 -1891.049497 0.0164 FIRE: 23 09:38:09 -1891.049524 0.0148 FIRE: 24 09:38:09 -1891.049557 0.0126 FIRE: 25 09:38:09 -1891.049592 0.0098 FIRE: 26 09:38:10 -1891.049622 0.0067 FIRE: 27 09:38:10 -1891.049645 0.0035 FIRE: 28 09:38:10 -1891.049660 0.0050 FIRE: 29 09:38:10 -1891.049668 0.0062 FIRE: 30 09:38:10 -1891.049671 0.0064 FIRE: 31 09:38:10 -1891.049672 0.0063 FIRE: 32 09:38:10 -1891.049674 0.0060 FIRE: 33 09:38:10 -1891.049676 0.0055 FIRE: 34 09:38:10 -1891.049679 0.0050 FIRE: 35 09:38:10 -1891.049682 0.0043 FIRE: 36 09:38:10 -1891.049685 0.0035 FIRE: 37 09:38:10 -1891.049688 0.0027 FIRE: 38 09:38:10 -1891.049690 0.0018 FIRE: 39 09:38:10 -1891.049693 0.0017 FIRE: 40 09:38:10 -1891.049695 0.0015 FIRE: 41 09:38:10 -1891.049696 0.0017 FIRE: 42 09:38:10 -1891.049697 0.0025 FIRE: 43 09:38:10 -1891.049698 0.0030 FIRE: 44 09:38:10 -1891.049700 0.0031 FIRE: 45 09:38:10 -1891.049703 0.0026 FIRE: 46 09:38:10 -1891.049706 0.0017 FIRE: 47 09:38:10 -1891.049709 0.0007 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7.954600 Iterations: 181 Function evaluations: 394 Current VFE: -7.95459965694 Energy of Supercell: -1887.46429223 Unrelaxed Cell Volume: 4954.78172749 Current Relaxed Cell Volume: 4810.00934083 Current Relaxation Volume: 144.772386662 Current Cell: [[ 1.51090128e+01 0.00000000e+00 0.00000000e+00] [-7.55450682e+00 1.30847884e+01 0.00000000e+00] [-1.40573516e-05 9.51892999e-05 2.43300570e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 09:38:18 -1891.049762 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7.954600 Iterations: 207 Function evaluations: 427 Step Time Energy fmax FIRE: 0 09:38:26 -1891.049762 0.0008 FIRE: 1 09:38:26 -1891.049762 0.0008 FIRE: 2 09:38:26 -1891.049762 0.0007 FIRE: 3 09:38:26 -1891.049763 0.0006 FIRE: 4 09:38:26 -1891.049764 0.0005 FIRE: 5 09:38:26 -1891.049764 0.0006 FIRE: 6 09:38:26 -1891.049764 0.0005 FIRE: 7 09:38:26 -1891.049765 0.0006 FIRE: 8 09:38:26 -1891.049765 0.0006 FIRE: 9 09:38:26 -1891.049766 0.0005 FIRE: 10 09:38:26 -1891.049766 0.0002 FIRE: 11 09:38:26 -1891.049766 0.0003 FIRE: 12 09:38:26 -1891.049766 0.0002 FIRE: 13 09:38:26 -1891.049766 0.0002 FIRE: 14 09:38:26 -1891.049766 0.0002 FIRE: 15 09:38:26 -1891.049766 0.0001 FIRE: 16 09:38:26 -1891.049766 0.0001 FIRE: 17 09:38:26 -1891.049766 0.0001 FIRE: 18 09:38:26 -1891.049766 0.0001 FIRE: 19 09:38:26 -1891.049766 0.0001 Optimization terminated successfully. Current function value: -7.954604 Iterations: 300 Function evaluations: 599 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -7.9546040846 Vacancy Formation Energy (unrelaxed): 1.60669293828 Unrelaxed Cell Volume: 4954.78172749 Relaxed Cell Volume: 4810.00934083 Relaxation Volume: 144.772386662 Relaxed Cell Vector: [15.109018653952253, -7.554509477556909, 13.084794014989662, -2.1874492090373818e-05, 2.1297355002641724e-06, 24.330037344222532] Unrelaxed Cell Vector: [14.961334412760001, -7.480667206380001, 12.956895675964496, 0.0, 0.0, 25.559551860059997] Relaxed Cell: [[ 1.51090187e+01 0.00000000e+00 0.00000000e+00] [-7.55450948e+00 1.30847940e+01 0.00000000e+00] [-2.18744921e-05 2.12973550e-06 2.43300373e+01]] Unrelaxed Cell: [[14.96133441 0. 0. ] [-7.48066721 12.95689568 0. ] [ 0. 0. 25.55955186]] Supercell Size: 7 Unrelaxed Cell: [[17.45489015 0. 0. ] [-8.72744507 15.11637829 0. ] [ 0. 0. 29.81947717]] Unrelaxed Cell Vector: [17.454890148220002, -8.727445074110001, 15.116378288625246, 0.0, 0.0, 29.819477170069998] Unrelaxed Cell Energy: -2997.22338998 Energy of Unrelaxed Cell With Vacancy: -2997.22338998 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 09:38:37 -2991.247567 0.3194 FIRE: 1 09:38:37 -2991.255647 0.2837 FIRE: 2 09:38:37 -2991.267978 0.2174 FIRE: 3 09:38:37 -2991.279101 0.1299 FIRE: 4 09:38:37 -2991.285045 0.0715 FIRE: 5 09:38:37 -2991.285758 0.0828 FIRE: 6 09:38:37 -2991.286101 0.0801 FIRE: 7 09:38:37 -2991.286734 0.0748 FIRE: 8 09:38:37 -2991.287564 0.0671 FIRE: 9 09:38:37 -2991.288469 0.0573 FIRE: 10 09:38:37 -2991.289324 0.0459 FIRE: 11 09:38:37 -2991.290022 0.0334 FIRE: 12 09:38:37 -2991.290499 0.0204 FIRE: 13 09:38:37 -2991.290772 0.0238 FIRE: 14 09:38:37 -2991.290866 0.0351 FIRE: 15 09:38:37 -2991.290884 0.0347 FIRE: 16 09:38:37 -2991.290918 0.0339 FIRE: 17 09:38:38 -2991.290968 0.0328 FIRE: 18 09:38:38 -2991.291030 0.0313 FIRE: 19 09:38:38 -2991.291102 0.0295 FIRE: 20 09:38:38 -2991.291179 0.0274 FIRE: 21 09:38:38 -2991.291260 0.0250 FIRE: 22 09:38:38 -2991.291348 0.0221 FIRE: 23 09:38:38 -2991.291440 0.0188 FIRE: 24 09:38:38 -2991.291531 0.0149 FIRE: 25 09:38:38 -2991.291615 0.0107 FIRE: 26 09:38:38 -2991.291692 0.0122 FIRE: 27 09:38:38 -2991.291764 0.0139 FIRE: 28 09:38:38 -2991.291838 0.0145 FIRE: 29 09:38:38 -2991.291923 0.0135 FIRE: 30 09:38:38 -2991.292021 0.0109 FIRE: 31 09:38:38 -2991.292119 0.0070 FIRE: 32 09:38:38 -2991.292191 0.0041 FIRE: 33 09:38:38 -2991.292213 0.0059 FIRE: 34 09:38:38 -2991.292215 0.0057 FIRE: 35 09:38:38 -2991.292219 0.0053 FIRE: 36 09:38:38 -2991.292225 0.0048 FIRE: 37 09:38:38 -2991.292232 0.0041 FIRE: 38 09:38:38 -2991.292239 0.0033 FIRE: 39 09:38:38 -2991.292246 0.0026 FIRE: 40 09:38:38 -2991.292253 0.0025 FIRE: 41 09:38:38 -2991.292260 0.0024 FIRE: 42 09:38:38 -2991.292267 0.0023 FIRE: 43 09:38:38 -2991.292275 0.0021 FIRE: 44 09:38:38 -2991.292285 0.0019 FIRE: 45 09:38:38 -2991.292296 0.0015 FIRE: 46 09:38:38 -2991.292307 0.0012 FIRE: 47 09:38:38 -2991.292318 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: -13.502975 Iterations: 209 Function evaluations: 446 Current VFE: -13.5029751696 Energy of Supercell: -2997.22338998 Unrelaxed Cell Volume: 7868.00987282 Current Relaxed Cell Volume: 7639.82244421 Current Relaxation Volume: 228.187428606 Current Cell: [[ 1.76279924e+01 0.00000000e+00 0.00000000e+00] [-8.81399651e+00 1.52662898e+01 0.00000000e+00] [-1.36235714e-05 9.87074410e-05 2.83887917e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 09:38:50 -3006.357235 0.1919 FIRE: 1 09:38:50 -3006.360134 0.1698 FIRE: 2 09:38:50 -3006.364654 0.1305 FIRE: 3 09:38:50 -3006.369005 0.0853 FIRE: 4 09:38:50 -3006.371954 0.0599 FIRE: 5 09:38:50 -3006.373464 0.0690 FIRE: 6 09:38:50 -3006.374199 0.0784 FIRE: 7 09:38:50 -3006.374352 0.0749 FIRE: 8 09:38:50 -3006.374632 0.0681 FIRE: 9 09:38:50 -3006.374998 0.0583 FIRE: 10 09:38:50 -3006.375396 0.0462 FIRE: 11 09:38:50 -3006.375771 0.0324 FIRE: 12 09:38:50 -3006.376080 0.0279 FIRE: 13 09:38:50 -3006.376299 0.0265 FIRE: 14 09:38:50 -3006.376444 0.0236 FIRE: 15 09:38:50 -3006.376527 0.0238 FIRE: 16 09:38:50 -3006.376589 0.0316 FIRE: 17 09:38:50 -3006.376675 0.0344 FIRE: 18 09:38:50 -3006.376804 0.0318 FIRE: 19 09:38:50 -3006.376960 0.0242 FIRE: 20 09:38:50 -3006.377100 0.0177 FIRE: 21 09:38:50 -3006.377186 0.0172 FIRE: 22 09:38:50 -3006.377210 0.0146 FIRE: 23 09:38:50 -3006.377227 0.0135 FIRE: 24 09:38:50 -3006.377256 0.0114 FIRE: 25 09:38:50 -3006.377292 0.0084 FIRE: 26 09:38:50 -3006.377328 0.0058 FIRE: 27 09:38:50 -3006.377356 0.0039 FIRE: 28 09:38:50 -3006.377373 0.0036 FIRE: 29 09:38:50 -3006.377381 0.0063 FIRE: 30 09:38:50 -3006.377385 0.0081 FIRE: 31 09:38:50 -3006.377386 0.0079 FIRE: 32 09:38:50 -3006.377388 0.0076 FIRE: 33 09:38:50 -3006.377391 0.0071 FIRE: 34 09:38:50 -3006.377394 0.0065 FIRE: 35 09:38:50 -3006.377398 0.0057 FIRE: 36 09:38:50 -3006.377402 0.0049 FIRE: 37 09:38:50 -3006.377405 0.0040 FIRE: 38 09:38:50 -3006.377409 0.0029 FIRE: 39 09:38:50 -3006.377413 0.0017 FIRE: 40 09:38:50 -3006.377416 0.0015 FIRE: 41 09:38:50 -3006.377419 0.0018 FIRE: 42 09:38:50 -3006.377421 0.0025 FIRE: 43 09:38:50 -3006.377423 0.0033 FIRE: 44 09:38:51 -3006.377427 0.0035 FIRE: 45 09:38:51 -3006.377431 0.0033 FIRE: 46 09:38:51 -3006.377435 0.0023 FIRE: 47 09:38:51 -3006.377439 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: -13.523214 Iterations: 180 Function evaluations: 393 Current VFE: -13.5232137004 Energy of Supercell: -2997.22338998 Unrelaxed Cell Volume: 7868.00987282 Current Relaxed Cell Volume: 7639.70435603 Current Relaxation Volume: 228.305516786 Current Cell: [[ 1.76284562e+01 0.00000000e+00 0.00000000e+00] [-8.81422821e+00 1.52666915e+01 0.00000000e+00] [-1.40064123e-05 9.79349760e-05 2.83868591e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 09:39:01 -3006.377473 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -13.523214 Iterations: 213 Function evaluations: 435 Step Time Energy fmax FIRE: 0 09:39:12 -3006.377473 0.0009 FIRE: 1 09:39:12 -3006.377474 0.0008 FIRE: 2 09:39:12 -3006.377474 0.0006 FIRE: 3 09:39:12 -3006.377475 0.0004 FIRE: 4 09:39:12 -3006.377476 0.0005 FIRE: 5 09:39:12 -3006.377476 0.0005 FIRE: 6 09:39:12 -3006.377477 0.0005 FIRE: 7 09:39:12 -3006.377478 0.0005 FIRE: 8 09:39:12 -3006.377479 0.0003 FIRE: 9 09:39:12 -3006.377480 0.0003 FIRE: 10 09:39:12 -3006.377480 0.0003 FIRE: 11 09:39:12 -3006.377481 0.0004 FIRE: 12 09:39:12 -3006.377481 0.0001 FIRE: 13 09:39:12 -3006.377481 0.0001 FIRE: 14 09:39:12 -3006.377481 0.0001 FIRE: 15 09:39:12 -3006.377481 0.0001 FIRE: 16 09:39:12 -3006.377481 0.0001 FIRE: 17 09:39:12 -3006.377481 0.0001 FIRE: 18 09:39:12 -3006.377481 0.0001 FIRE: 19 09:39:12 -3006.377481 0.0001 Optimization terminated successfully. Current function value: -13.523221 Iterations: 275 Function evaluations: 579 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -13.5232213453 Vacancy Formation Energy (unrelaxed): 1.60669293829 Unrelaxed Cell Volume: 7868.00987282 Relaxed Cell Volume: 7639.70435603 Relaxation Volume: 228.305516786 Relaxed Cell Vector: [17.628459283512328, -8.814230359321542, 15.266694427791084, -1.9488499902410042e-05, -6.926626559364111e-07, 28.386852163003315] Unrelaxed Cell Vector: [17.454890148220002, -8.727445074110001, 15.116378288625246, 0.0, 0.0, 29.819477170069998] Relaxed Cell: [[ 1.76284593e+01 0.00000000e+00 0.00000000e+00] [-8.81423036e+00 1.52666944e+01 0.00000000e+00] [-1.94884999e-05 -6.92662656e-07 2.83868522e+01]] Unrelaxed Cell: [[17.45489015 0. 0. ] [-8.72744507 15.11637829 0. ] [ 0. 0. 29.81947717]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.6066929382827766, 1.6066929382807302, 1.606692938292781] Formation Energy By Size: [-3.9646441035297357, -7.954604084603034, -13.52322134529004] Relaxation Volume By Size: [84.9132622509278, 144.77238666224002, 228.3055167864086] [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: [1.60669294 1.60669294] Fitting Results: (array([1.60669294e+00, 6.07097817e-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: [-3.9646441 -7.95460408] Fitting Results: (array([ -13.43531834, 1183.8342801 ]), 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: [ 84.91326225 144.77238666] Fitting Results: (array([ 226.99645866, -17760.39955061]), 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: [1.60669294 1.60669294] Fitting Results: (array([ 1.60669294e+00, -7.03006077e-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: [ -7.95460408 -13.52322135] Fitting Results: (array([ -22.99425543, 3248.56468984]), 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: [144.77238666 228.30551679] Fitting Results: (array([ 370.37761212, -48730.72869795]), 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: [1.60669294 1.60669294 1.60669294] Fitting Results: (array([ 1.60669294e+00, -1.60972510e-09]), array([4.84884545e-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: [ -3.9646441 -7.95460408 -13.52322135] Fitting Results: (array([ -17.72056663, 1783.15117255]), array([3.54407946]), 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: [ 84.91326225 144.77238666 228.30551679] Fitting Results: (array([ 291.27388159, -26749.97094216]), array([797.38559244]), 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: [1.60669294 1.60669294 1.60669294] Fitting Results: (array([ 1.60669294e+00, -4.79901776e-08, 1.97720512e-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: [ -3.9646441 -7.95460408 -13.52322135] Fitting Results: (array([-3.30157217e+01, 1.43222849e+04, -5.34545012e+04]), 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: [ 84.91326225 144.77238666 228.30551679] Fitting Results: (array([ 5.20696563e+02, -2.14833170e+05, 8.01801286e+05]), 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: [1.60669294 1.60669294 1.60669294] Fitting Results: (array([ 1.60669294e+00, -2.57149617e-08, 4.63507575e-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: [ -3.9646441 -7.95460408 -13.52322135] Fitting Results: (array([-3.02658631e+01, 8.30009462e+03, -1.25311056e+05]), 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: [ 84.91326225 144.77238666 228.30551679] Fitting Results: (array([ 4.79449519e+02, -1.24502144e+05, 1.87962779e+06]), 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: [1.60669294 1.60669294 1.60669294] Fitting Results: (array([ 1.60669294e+00, -1.83630134e-08, 1.50202942e-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: [ -3.9646441 -7.95460408 -13.52322135] Fitting Results: (array([-2.84752973e+01, 6.31246711e+03, -4.06079433e+05]), 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: [ 84.91326225 144.77238666 228.30551679] Fitting Results: (array([ 4.52591576e+02, -9.46883347e+04, 6.09106818e+06]), 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([1.6066929382779198, 1.6066929383132766]) list([1.6066929382937705]) list([1.6066929383503445]) list([1.6066929383401731]) list([1.6066929383335513])] Formation Energy Fits By Size: [list([-13.4353183443191, -22.994255426458487]) list([-17.720566627161183]) list([-33.015721722249765]) list([-30.265863127581795]) list([-28.4752973313549])] Relaxation Volume Fits By Size: [list([226.99645865580075, 370.37761211570324]) list([291.27388159270845]) list([520.696563323665]) list([479.44951945601406]) list([452.591576255555])] [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" 1.6066929383132766 "source-unit" "eV" "source-std-uncert-value" 7.644901416005094e-06 } "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" [ "hcp" ] } "host-a" { "source-value" 2.49355573546 "source-unit" "angstrom" } "host-b" { "source-value" 2.49355573546 "source-unit" "angstrom" } "host-c" { "source-value" 4.25992531001 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.369130306091465 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.49355573546 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.49355573546 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.25992531001 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "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" -22.994255426458487 "source-unit" "eV" "source-std-uncert-value" 10.021466295794195 } "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" [ "hcp" ] } "host-a" { "source-value" 2.49355573546 "source-unit" "angstrom" } "host-b" { "source-value" 2.49355573546 "source-unit" "angstrom" } "host-c" { "source-value" 4.25992531001 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.369130306091465 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.49355573546 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.49355573546 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.25992531001 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 370.37761211570324 "source-unit" "angstrom^3" "source-std-uncert-value" 150.3189512109045 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } 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