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: Mg hcp EAM_Dynamo_Sun_Mendelev_Mg__MO_848345414202_004 [3.1267813928100003, 5.39395328445] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.63390696 0. 0. ] [-7.81695348 13.53936059 0. ] [ 0. 0. 26.96976642]] Unrelaxed Cell Vector: [15.633906964050002, -7.816953482025001, 13.539360591269748, 0.0, 0.0, 26.96976642225] Unrelaxed Cell Energy: -379.735283789 Energy of Unrelaxed Cell With Vacancy: -379.735283789 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:05:49 -377.326227 0.1671 FIRE: 1 11:05:49 -377.328412 0.1609 FIRE: 2 11:05:49 -377.332415 0.1489 FIRE: 3 11:05:49 -377.337574 0.1320 FIRE: 4 11:05:49 -377.343074 0.1114 FIRE: 5 11:05:49 -377.348112 0.0887 FIRE: 6 11:05:49 -377.352079 0.0663 FIRE: 7 11:05:49 -377.354719 0.0477 FIRE: 8 11:05:49 -377.356274 0.0363 FIRE: 9 11:05:49 -377.356942 0.0440 FIRE: 10 11:05:49 -377.357061 0.0437 FIRE: 11 11:05:49 -377.357290 0.0429 FIRE: 12 11:05:49 -377.357612 0.0417 FIRE: 13 11:05:49 -377.358002 0.0401 FIRE: 14 11:05:49 -377.358433 0.0382 FIRE: 15 11:05:49 -377.358874 0.0358 FIRE: 16 11:05:49 -377.359297 0.0331 FIRE: 17 11:05:49 -377.359714 0.0298 FIRE: 18 11:05:49 -377.360088 0.0256 FIRE: 19 11:05:49 -377.360381 0.0205 FIRE: 20 11:05:49 -377.360583 0.0172 FIRE: 21 11:05:49 -377.360720 0.0210 FIRE: 22 11:05:49 -377.360849 0.0229 FIRE: 23 11:05:49 -377.361028 0.0222 FIRE: 24 11:05:49 -377.361284 0.0186 FIRE: 25 11:05:49 -377.361587 0.0125 FIRE: 26 11:05:49 -377.361851 0.0112 FIRE: 27 11:05:49 -377.361979 0.0091 FIRE: 28 11:05:49 -377.361993 0.0090 FIRE: 29 11:05:49 -377.362018 0.0087 FIRE: 30 11:05:49 -377.362052 0.0082 FIRE: 31 11:05:49 -377.362088 0.0076 FIRE: 32 11:05:49 -377.362122 0.0068 FIRE: 33 11:05:49 -377.362151 0.0059 FIRE: 34 11:05:49 -377.362173 0.0049 FIRE: 35 11:05:49 -377.362189 0.0038 FIRE: 36 11:05:49 -377.362203 0.0035 FIRE: 37 11:05:49 -377.362215 0.0036 FIRE: 38 11:05:49 -377.362228 0.0030 FIRE: 39 11:05:49 -377.362239 0.0031 FIRE: 40 11:05:49 -377.362242 0.0029 FIRE: 41 11:05:49 -377.362243 0.0028 FIRE: 42 11:05:49 -377.362244 0.0027 FIRE: 43 11:05:49 -377.362246 0.0026 FIRE: 44 11:05:49 -377.362249 0.0025 FIRE: 45 11:05:49 -377.362251 0.0023 FIRE: 46 11:05:49 -377.362254 0.0020 FIRE: 47 11:05:49 -377.362256 0.0018 FIRE: 48 11:05:49 -377.362258 0.0015 FIRE: 49 11:05:49 -377.362260 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.539684 Iterations: 231 Function evaluations: 472 Current VFE: -1.53968405105 Energy of Supercell: -379.735283789 Unrelaxed Cell Volume: 5708.77416835 Current Relaxed Cell Volume: 5691.86982895 Current Relaxation Volume: 16.9043394016 Current Cell: [[ 1.59203689e+01 0.00000000e+00 0.00000000e+00] [-7.96018413e+00 1.37874435e+01 0.00000000e+00] [-6.43496988e-05 3.63924723e-05 2.59309295e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:05:54 -379.756027 0.0755 FIRE: 1 11:05:54 -379.756626 0.0727 FIRE: 2 11:05:54 -379.757730 0.0673 FIRE: 3 11:05:54 -379.759172 0.0597 FIRE: 4 11:05:54 -379.760745 0.0503 FIRE: 5 11:05:54 -379.762251 0.0397 FIRE: 6 11:05:54 -379.763539 0.0287 FIRE: 7 11:05:54 -379.764537 0.0258 FIRE: 8 11:05:54 -379.765318 0.0340 FIRE: 9 11:05:54 -379.765881 0.0376 FIRE: 10 11:05:54 -379.766264 0.0353 FIRE: 11 11:05:54 -379.766489 0.0269 FIRE: 12 11:05:54 -379.766525 0.0264 FIRE: 13 11:05:54 -379.766594 0.0253 FIRE: 14 11:05:54 -379.766691 0.0238 FIRE: 15 11:05:54 -379.766808 0.0218 FIRE: 16 11:05:54 -379.766937 0.0194 FIRE: 17 11:05:54 -379.767067 0.0166 FIRE: 18 11:05:54 -379.767190 0.0136 FIRE: 19 11:05:54 -379.767309 0.0102 FIRE: 20 11:05:54 -379.767410 0.0063 FIRE: 21 11:05:54 -379.767483 0.0044 FIRE: 22 11:05:54 -379.767523 0.0054 FIRE: 23 11:05:54 -379.767540 0.0070 FIRE: 24 11:05:54 -379.767543 0.0069 FIRE: 25 11:05:54 -379.767550 0.0067 FIRE: 26 11:05:54 -379.767559 0.0065 FIRE: 27 11:05:54 -379.767571 0.0062 FIRE: 28 11:05:54 -379.767585 0.0058 FIRE: 29 11:05:54 -379.767600 0.0054 FIRE: 30 11:05:54 -379.767615 0.0049 FIRE: 31 11:05:54 -379.767632 0.0043 FIRE: 32 11:05:54 -379.767650 0.0037 FIRE: 33 11:05:54 -379.767668 0.0029 FIRE: 34 11:05:54 -379.767685 0.0028 FIRE: 35 11:05:54 -379.767700 0.0038 FIRE: 36 11:05:54 -379.767715 0.0046 FIRE: 37 11:05:54 -379.767729 0.0050 FIRE: 38 11:05:54 -379.767746 0.0049 FIRE: 39 11:05:54 -379.767766 0.0043 FIRE: 40 11:05:54 -379.767787 0.0031 FIRE: 41 11:05:54 -379.767805 0.0014 FIRE: 42 11:05:54 -379.767813 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.551557 Iterations: 211 Function evaluations: 429 Current VFE: -1.55155695875 Energy of Supercell: -379.735283789 Unrelaxed Cell Volume: 5708.77416835 Current Relaxed Cell Volume: 5691.53955417 Current Relaxation Volume: 17.2346141773 Current Cell: [[ 1.59219619e+01 0.00000000e+00 0.00000000e+00] [-7.96098095e+00 1.37888230e+01 0.00000000e+00] [-6.43874224e-05 3.72682410e-05 2.59242369e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 11:05:59 -379.767900 0.0013 FIRE: 1 11:05:59 -379.767900 0.0012 FIRE: 2 11:05:59 -379.767901 0.0011 FIRE: 3 11:05:59 -379.767902 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.551559 Iterations: 226 Function evaluations: 453 Current VFE: -1.55155908863 Energy of Supercell: -379.735283789 Unrelaxed Cell Volume: 5708.77416835 Current Relaxed Cell Volume: 5691.53805275 Current Relaxation Volume: 17.2361155946 Current Cell: [[ 1.59219639e+01 0.00000000e+00 0.00000000e+00] [-7.96098117e+00 1.37888248e+01 0.00000000e+00] [-1.40012363e-07 4.03189203e-05 2.59242233e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 11:06:04 -379.767902 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.551559 Iterations: 190 Function evaluations: 408 Step Time Energy fmax FIRE: 0 11:06:09 -379.767902 0.0010 FIRE: 1 11:06:09 -379.767902 0.0009 FIRE: 2 11:06:09 -379.767902 0.0009 FIRE: 3 11:06:09 -379.767903 0.0008 FIRE: 4 11:06:09 -379.767904 0.0006 FIRE: 5 11:06:09 -379.767904 0.0005 FIRE: 6 11:06:09 -379.767904 0.0005 FIRE: 7 11:06:09 -379.767905 0.0006 FIRE: 8 11:06:09 -379.767905 0.0007 FIRE: 9 11:06:09 -379.767905 0.0007 FIRE: 10 11:06:09 -379.767905 0.0006 FIRE: 11 11:06:09 -379.767906 0.0004 FIRE: 12 11:06:09 -379.767906 0.0002 FIRE: 13 11:06:09 -379.767906 0.0002 FIRE: 14 11:06:09 -379.767907 0.0003 FIRE: 15 11:06:09 -379.767907 0.0004 FIRE: 16 11:06:09 -379.767907 0.0004 FIRE: 17 11:06:09 -379.767907 0.0004 FIRE: 18 11:06:09 -379.767907 0.0003 FIRE: 19 11:06:09 -379.767907 0.0002 Optimization terminated successfully. Current function value: -1.551564 Iterations: 216 Function evaluations: 496 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -1.55156420397 Vacancy Formation Energy (unrelaxed): 0.890115551479 Unrelaxed Cell Volume: 5708.77416835 Relaxed Cell Volume: 5691.53805275 Relaxation Volume: 17.2361155946 Relaxed Cell Vector: [15.921978150479548, -7.960988826821629, 13.788837605180435, -1.4224086260239465e-07, 4.070237868756064e-05, 25.92412668793619] Unrelaxed Cell Vector: [15.633906964050002, -7.816953482025001, 13.539360591269748, 0.0, 0.0, 26.96976642225] Relaxed Cell: [[ 1.59219782e+01 0.00000000e+00 0.00000000e+00] [-7.96098883e+00 1.37888376e+01 0.00000000e+00] [-1.42240863e-07 4.07023787e-05 2.59241267e+01]] Unrelaxed Cell: [[15.63390696 0. 0. ] [-7.81695348 13.53936059 0. ] [ 0. 0. 26.96976642]] Supercell Size: 6 Unrelaxed Cell: [[18.76068836 0. 0. ] [-9.38034418 16.24723271 0. ] [ 0. 0. 32.36371971]] Unrelaxed Cell Vector: [18.76068835686, -9.38034417843, 16.2472327095237, 0.0, 0.0, 32.3637197067] Unrelaxed Cell Energy: -656.182570389 Energy of Unrelaxed Cell With Vacancy: -656.182570389 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:06:15 -653.773514 0.1671 FIRE: 1 11:06:15 -653.775699 0.1609 FIRE: 2 11:06:15 -653.779704 0.1489 FIRE: 3 11:06:15 -653.784871 0.1320 FIRE: 4 11:06:15 -653.790386 0.1114 FIRE: 5 11:06:15 -653.795449 0.0887 FIRE: 6 11:06:15 -653.799448 0.0663 FIRE: 7 11:06:15 -653.802116 0.0477 FIRE: 8 11:06:15 -653.803684 0.0363 FIRE: 9 11:06:15 -653.804326 0.0440 FIRE: 10 11:06:15 -653.804442 0.0436 FIRE: 11 11:06:15 -653.804665 0.0428 FIRE: 12 11:06:15 -653.804978 0.0416 FIRE: 13 11:06:15 -653.805359 0.0401 FIRE: 14 11:06:15 -653.805780 0.0381 FIRE: 15 11:06:15 -653.806212 0.0358 FIRE: 16 11:06:15 -653.806628 0.0331 FIRE: 17 11:06:15 -653.807040 0.0297 FIRE: 18 11:06:15 -653.807413 0.0256 FIRE: 19 11:06:15 -653.807712 0.0205 FIRE: 20 11:06:15 -653.807926 0.0170 FIRE: 21 11:06:15 -653.808079 0.0208 FIRE: 22 11:06:15 -653.808221 0.0227 FIRE: 23 11:06:15 -653.808406 0.0220 FIRE: 24 11:06:15 -653.808654 0.0185 FIRE: 25 11:06:15 -653.808938 0.0125 FIRE: 26 11:06:15 -653.809177 0.0107 FIRE: 27 11:06:16 -653.809294 0.0089 FIRE: 28 11:06:16 -653.809309 0.0087 FIRE: 29 11:06:16 -653.809337 0.0084 FIRE: 30 11:06:16 -653.809373 0.0080 FIRE: 31 11:06:16 -653.809414 0.0075 FIRE: 32 11:06:16 -653.809452 0.0068 FIRE: 33 11:06:16 -653.809486 0.0060 FIRE: 34 11:06:16 -653.809513 0.0051 FIRE: 35 11:06:16 -653.809537 0.0041 FIRE: 36 11:06:16 -653.809559 0.0035 FIRE: 37 11:06:16 -653.809581 0.0036 FIRE: 38 11:06:16 -653.809607 0.0028 FIRE: 39 11:06:16 -653.809633 0.0028 FIRE: 40 11:06:16 -653.809653 0.0027 FIRE: 41 11:06:16 -653.809663 0.0027 FIRE: 42 11:06:16 -653.809668 0.0036 FIRE: 43 11:06:16 -653.809670 0.0034 FIRE: 44 11:06:16 -653.809674 0.0030 FIRE: 45 11:06:16 -653.809678 0.0026 FIRE: 46 11:06:16 -653.809683 0.0020 FIRE: 47 11:06:16 -653.809688 0.0020 FIRE: 48 11:06:16 -653.809692 0.0020 FIRE: 49 11:06:16 -653.809694 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.313166 Iterations: 233 Function evaluations: 476 Current VFE: -3.31316601954 Energy of Supercell: -656.182570389 Unrelaxed Cell Volume: 9864.7617629 Current Relaxed Cell Volume: 9834.46733649 Current Relaxation Volume: 30.2944264173 Current Cell: [[ 1.91047704e+01 0.00000000e+00 0.00000000e+00] [-9.55238480e+00 1.65452166e+01 0.00000000e+00] [ 4.81999754e-05 -1.10497948e-04 3.11126185e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:06:24 -657.976795 0.0751 FIRE: 1 11:06:24 -657.977398 0.0723 FIRE: 2 11:06:24 -657.978507 0.0670 FIRE: 3 11:06:24 -657.979957 0.0593 FIRE: 4 11:06:24 -657.981539 0.0499 FIRE: 5 11:06:24 -657.983056 0.0394 FIRE: 6 11:06:24 -657.984359 0.0284 FIRE: 7 11:06:24 -657.985378 0.0257 FIRE: 8 11:06:24 -657.986186 0.0341 FIRE: 9 11:06:24 -657.986784 0.0378 FIRE: 10 11:06:24 -657.987201 0.0355 FIRE: 11 11:06:24 -657.987453 0.0270 FIRE: 12 11:06:24 -657.987527 0.0147 FIRE: 13 11:06:24 -657.987568 0.0144 FIRE: 14 11:06:24 -657.987646 0.0138 FIRE: 15 11:06:24 -657.987755 0.0129 FIRE: 16 11:06:24 -657.987886 0.0119 FIRE: 17 11:06:24 -657.988029 0.0109 FIRE: 18 11:06:25 -657.988173 0.0096 FIRE: 19 11:06:25 -657.988309 0.0082 FIRE: 20 11:06:25 -657.988438 0.0065 FIRE: 21 11:06:25 -657.988546 0.0043 FIRE: 22 11:06:25 -657.988618 0.0033 FIRE: 23 11:06:25 -657.988649 0.0039 FIRE: 24 11:06:25 -657.988645 0.0053 FIRE: 25 11:06:25 -657.988648 0.0053 FIRE: 26 11:06:25 -657.988654 0.0051 FIRE: 27 11:06:25 -657.988663 0.0049 FIRE: 28 11:06:25 -657.988674 0.0047 FIRE: 29 11:06:25 -657.988686 0.0044 FIRE: 30 11:06:25 -657.988700 0.0041 FIRE: 31 11:06:25 -657.988714 0.0037 FIRE: 32 11:06:25 -657.988729 0.0032 FIRE: 33 11:06:25 -657.988744 0.0027 FIRE: 34 11:06:25 -657.988759 0.0021 FIRE: 35 11:06:25 -657.988772 0.0015 FIRE: 36 11:06:25 -657.988783 0.0021 FIRE: 37 11:06:25 -657.988792 0.0028 FIRE: 38 11:06:25 -657.988801 0.0033 FIRE: 39 11:06:25 -657.988811 0.0035 FIRE: 40 11:06:25 -657.988824 0.0033 FIRE: 41 11:06:25 -657.988841 0.0027 FIRE: 42 11:06:25 -657.988857 0.0015 FIRE: 43 11:06:25 -657.988867 0.0005 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.325290 Iterations: 186 Function evaluations: 403 Current VFE: -3.32528976813 Energy of Supercell: -656.182570389 Unrelaxed Cell Volume: 9864.7617629 Current Relaxed Cell Volume: 9834.19864808 Current Relaxation Volume: 30.5631148198 Current Cell: [[ 1.91059437e+01 0.00000000e+00 0.00000000e+00] [-9.55297211e+00 1.65462337e+01 0.00000000e+00] [ 4.93676163e-05 -1.10492996e-04 3.11079456e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 11:06:32 -657.988919 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.325290 Iterations: 263 Function evaluations: 500 Step Time Energy fmax FIRE: 0 11:06:42 -657.988919 0.0006 FIRE: 1 11:06:42 -657.988919 0.0005 FIRE: 2 11:06:42 -657.988920 0.0005 FIRE: 3 11:06:42 -657.988920 0.0005 FIRE: 4 11:06:42 -657.988921 0.0004 FIRE: 5 11:06:42 -657.988922 0.0004 FIRE: 6 11:06:42 -657.988923 0.0004 FIRE: 7 11:06:42 -657.988923 0.0004 FIRE: 8 11:06:42 -657.988924 0.0005 FIRE: 9 11:06:42 -657.988924 0.0005 FIRE: 10 11:06:42 -657.988924 0.0004 FIRE: 11 11:06:42 -657.988924 0.0004 FIRE: 12 11:06:42 -657.988925 0.0003 FIRE: 13 11:06:42 -657.988925 0.0003 FIRE: 14 11:06:42 -657.988925 0.0002 FIRE: 15 11:06:42 -657.988926 0.0003 FIRE: 16 11:06:42 -657.988926 0.0003 FIRE: 17 11:06:42 -657.988926 0.0002 FIRE: 18 11:06:42 -657.988926 0.0002 FIRE: 19 11:06:42 -657.988926 0.0001 Optimization terminated successfully. Current function value: -3.325297 Iterations: 292 Function evaluations: 605 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -3.32529709741 Vacancy Formation Energy (unrelaxed): 0.890115551486 Unrelaxed Cell Volume: 9864.7617629 Relaxed Cell Volume: 9834.19864808 Relaxation Volume: 30.5631148198 Relaxed Cell Vector: [19.105950182155127, -9.55297618748878, 16.546238135596077, 7.220766166766512e-05, -1.8383275679686866e-05, 31.107896927945976] Unrelaxed Cell Vector: [18.76068835686, -9.38034417843, 16.2472327095237, 0.0, 0.0, 32.3637197067] Relaxed Cell: [[ 1.91059502e+01 0.00000000e+00 0.00000000e+00] [-9.55297619e+00 1.65462381e+01 0.00000000e+00] [ 7.22076617e-05 -1.83832757e-05 3.11078969e+01]] Unrelaxed Cell: [[18.76068836 0. 0. ] [-9.38034418 16.24723271 0. ] [ 0. 0. 32.36371971]] Supercell Size: 7 Unrelaxed Cell: [[ 21.88746975 0. 0. ] [-10.94373487 18.95510483 0. ] [ 0. 0. 37.75767299]] Unrelaxed Cell Vector: [21.887469749670004, -10.943734874835002, 18.95510482777765, 0.0, 0.0, 37.75767299115] Unrelaxed Cell Energy: -1041.99361872 Energy of Unrelaxed Cell With Vacancy: -1041.99361872 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:06:53 -1039.584562 0.1671 FIRE: 1 11:06:53 -1039.586747 0.1609 FIRE: 2 11:06:53 -1039.590753 0.1489 FIRE: 3 11:06:53 -1039.595921 0.1320 FIRE: 4 11:06:53 -1039.601437 0.1114 FIRE: 5 11:06:53 -1039.606502 0.0887 FIRE: 6 11:06:53 -1039.610507 0.0663 FIRE: 7 11:06:53 -1039.613184 0.0477 FIRE: 8 11:06:53 -1039.614766 0.0363 FIRE: 9 11:06:53 -1039.615428 0.0440 FIRE: 10 11:06:53 -1039.615544 0.0436 FIRE: 11 11:06:53 -1039.615767 0.0428 FIRE: 12 11:06:53 -1039.616080 0.0416 FIRE: 13 11:06:53 -1039.616461 0.0401 FIRE: 14 11:06:53 -1039.616881 0.0381 FIRE: 15 11:06:53 -1039.617312 0.0358 FIRE: 16 11:06:53 -1039.617726 0.0331 FIRE: 17 11:06:53 -1039.618135 0.0298 FIRE: 18 11:06:53 -1039.618504 0.0256 FIRE: 19 11:06:53 -1039.618799 0.0205 FIRE: 20 11:06:53 -1039.619008 0.0170 FIRE: 21 11:06:53 -1039.619158 0.0207 FIRE: 22 11:06:53 -1039.619301 0.0227 FIRE: 23 11:06:53 -1039.619492 0.0220 FIRE: 24 11:06:53 -1039.619752 0.0186 FIRE: 25 11:06:53 -1039.620048 0.0125 FIRE: 26 11:06:53 -1039.620292 0.0107 FIRE: 27 11:06:53 -1039.620400 0.0088 FIRE: 28 11:06:53 -1039.620414 0.0087 FIRE: 29 11:06:53 -1039.620441 0.0084 FIRE: 30 11:06:53 -1039.620475 0.0080 FIRE: 31 11:06:53 -1039.620513 0.0074 FIRE: 32 11:06:53 -1039.620550 0.0068 FIRE: 33 11:06:53 -1039.620582 0.0060 FIRE: 34 11:06:53 -1039.620608 0.0051 FIRE: 35 11:06:53 -1039.620631 0.0041 FIRE: 36 11:06:53 -1039.620652 0.0036 FIRE: 37 11:06:53 -1039.620675 0.0037 FIRE: 38 11:06:53 -1039.620702 0.0030 FIRE: 39 11:06:53 -1039.620731 0.0027 FIRE: 40 11:06:53 -1039.620756 0.0026 FIRE: 41 11:06:53 -1039.620774 0.0025 FIRE: 42 11:06:53 -1039.620789 0.0035 FIRE: 43 11:06:53 -1039.620807 0.0033 FIRE: 44 11:06:53 -1039.620824 0.0028 FIRE: 45 11:06:53 -1039.620831 0.0036 FIRE: 46 11:06:53 -1039.620833 0.0034 FIRE: 47 11:06:53 -1039.620838 0.0030 FIRE: 48 11:06:54 -1039.620842 0.0025 FIRE: 49 11:06:54 -1039.620847 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -5.788241 Iterations: 211 Function evaluations: 439 Current VFE: -5.78824122385 Energy of Supercell: -1041.99361872 Unrelaxed Cell Volume: 15664.8763179 Current Relaxed Cell Volume: 15615.9396096 Current Relaxation Volume: 48.9367083755 Current Cell: [[ 2.22891089e+01 0.00000000e+00 0.00000000e+00] [-1.11445554e+01 1.93029333e+01 0.00000000e+00] [-4.30317552e-05 3.37942702e-05 3.62954434e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:07:06 -1046.262919 0.0748 FIRE: 1 11:07:06 -1046.263517 0.0721 FIRE: 2 11:07:06 -1046.264619 0.0667 FIRE: 3 11:07:06 -1046.266059 0.0591 FIRE: 4 11:07:06 -1046.267634 0.0498 FIRE: 5 11:07:06 -1046.269147 0.0392 FIRE: 6 11:07:06 -1046.270453 0.0283 FIRE: 7 11:07:06 -1046.271480 0.0254 FIRE: 8 11:07:06 -1046.272306 0.0338 FIRE: 9 11:07:06 -1046.272930 0.0376 FIRE: 10 11:07:06 -1046.273382 0.0354 FIRE: 11 11:07:06 -1046.273673 0.0272 FIRE: 12 11:07:06 -1046.273787 0.0146 FIRE: 13 11:07:06 -1046.273827 0.0143 FIRE: 14 11:07:06 -1046.273904 0.0137 FIRE: 15 11:07:06 -1046.274011 0.0131 FIRE: 16 11:07:06 -1046.274141 0.0122 FIRE: 17 11:07:06 -1046.274283 0.0111 FIRE: 18 11:07:06 -1046.274427 0.0099 FIRE: 19 11:07:06 -1046.274563 0.0084 FIRE: 20 11:07:06 -1046.274694 0.0066 FIRE: 21 11:07:06 -1046.274807 0.0045 FIRE: 22 11:07:06 -1046.274887 0.0035 FIRE: 23 11:07:06 -1046.274929 0.0040 FIRE: 24 11:07:06 -1046.274938 0.0053 FIRE: 25 11:07:06 -1046.274941 0.0052 FIRE: 26 11:07:06 -1046.274947 0.0051 FIRE: 27 11:07:06 -1046.274956 0.0049 FIRE: 28 11:07:06 -1046.274967 0.0047 FIRE: 29 11:07:06 -1046.274979 0.0044 FIRE: 30 11:07:06 -1046.274993 0.0041 FIRE: 31 11:07:06 -1046.275007 0.0037 FIRE: 32 11:07:06 -1046.275023 0.0033 FIRE: 33 11:07:06 -1046.275039 0.0028 FIRE: 34 11:07:06 -1046.275055 0.0022 FIRE: 35 11:07:06 -1046.275071 0.0016 FIRE: 36 11:07:06 -1046.275084 0.0023 FIRE: 37 11:07:06 -1046.275097 0.0029 FIRE: 38 11:07:06 -1046.275110 0.0034 FIRE: 39 11:07:06 -1046.275125 0.0036 FIRE: 40 11:07:06 -1046.275144 0.0034 FIRE: 41 11:07:06 -1046.275166 0.0027 FIRE: 42 11:07:06 -1046.275188 0.0016 FIRE: 43 11:07:06 -1046.275205 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: -5.800560 Iterations: 188 Function evaluations: 405 Current VFE: -5.80056047561 Energy of Supercell: -1041.99361872 Unrelaxed Cell Volume: 15664.8763179 Current Relaxed Cell Volume: 15615.6986476 Current Relaxation Volume: 49.1776703732 Current Cell: [[ 2.22899935e+01 0.00000000e+00 0.00000000e+00] [-1.11449966e+01 1.93037000e+01 0.00000000e+00] [-4.36425456e-05 3.42677999e-05 3.62920013e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 11:07:17 -1046.275238 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -5.800560 Iterations: 226 Function evaluations: 453 Step Time Energy fmax FIRE: 0 11:07:28 -1046.275238 0.0008 FIRE: 1 11:07:28 -1046.275238 0.0007 FIRE: 2 11:07:28 -1046.275239 0.0007 FIRE: 3 11:07:28 -1046.275240 0.0006 FIRE: 4 11:07:28 -1046.275241 0.0006 FIRE: 5 11:07:28 -1046.275243 0.0005 FIRE: 6 11:07:28 -1046.275244 0.0005 FIRE: 7 11:07:28 -1046.275245 0.0004 FIRE: 8 11:07:28 -1046.275246 0.0005 FIRE: 9 11:07:28 -1046.275248 0.0005 FIRE: 10 11:07:28 -1046.275249 0.0005 FIRE: 11 11:07:28 -1046.275251 0.0005 FIRE: 12 11:07:28 -1046.275252 0.0004 FIRE: 13 11:07:28 -1046.275254 0.0004 FIRE: 14 11:07:28 -1046.275256 0.0003 FIRE: 15 11:07:28 -1046.275258 0.0003 FIRE: 16 11:07:28 -1046.275259 0.0002 FIRE: 17 11:07:28 -1046.275260 0.0001 FIRE: 18 11:07:28 -1046.275260 0.0002 FIRE: 19 11:07:28 -1046.275260 0.0002 Optimization terminated successfully. Current function value: -5.800582 Iterations: 228 Function evaluations: 507 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -5.80058245983 Vacancy Formation Energy (unrelaxed): 0.89011555146 Unrelaxed Cell Volume: 15664.8763179 Relaxed Cell Volume: 15615.6986476 Relaxation Volume: 49.1776703732 Relaxed Cell Vector: [22.289998761931983, -11.14499933035599, 19.30370448918918, -4.4429488810834946e-05, 3.451666991712908e-05, 36.29194823718427] Unrelaxed Cell Vector: [21.887469749670004, -10.943734874835002, 18.95510482777765, 0.0, 0.0, 37.75767299115] Relaxed Cell: [[ 2.22899988e+01 0.00000000e+00 0.00000000e+00] [-1.11449993e+01 1.93037045e+01 0.00000000e+00] [-4.44294888e-05 3.45166699e-05 3.62919482e+01]] Unrelaxed Cell: [[ 21.88746975 0. 0. ] [-10.94373487 18.95510483 0. ] [ 0. 0. 37.75767299]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.8901155514787433, 0.8901155514857919, 0.8901155514595303] Formation Energy By Size: [-1.5515642039727027, -3.3252970974110667, -5.800582459831503] Relaxation Volume By Size: [17.236115594555486, 30.56311481983903, 49.17767037319936] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.89011555 0.89011555] Fitting Results: (array([ 8.90115551e-01, -2.09134763e-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: [-1.5515642 -3.3252971] Fitting Results: (array([ -5.76174338, 526.27239695]), 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: [17.23611559 30.56311482] Fitting Results: (array([ 48.86943244, -3954.1646053 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.89011555 0.89011555] Fitting Results: (array([8.90115551e-01, 1.53202786e-08]), 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: [-3.3252971 -5.80058246] Fitting Results: (array([ -10.01051662, 1444.00741678]), 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: [30.56311482 49.17767037] Fitting Results: (array([ 80.83707194, -10859.17473888]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.89011555 0.89011555 0.89011555] Fitting Results: (array([8.90115551e-01, 2.96260118e-09]), array([2.52032132e-22]), 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: [-1.5515642 -3.3252971 -5.80058246] Fitting Results: (array([ -7.66645811, 792.65782799]), array([0.70018266]), 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: [17.23611559 30.56311482 49.17767037] Fitting Results: (array([ 63.2004476 , -5958.44041587]), array([39.6374204]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.89011555 0.89011555 0.89011555] Fitting Results: (array([ 8.90115551e-01, 1.08703687e-07, -4.50775717e-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: [-1.5515642 -3.3252971 -5.80058246] Fitting Results: (array([-1.44648757e+01, 6.36607416e+03, -2.37595511e+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: [17.23611559 30.56311482 49.17767037] Fitting Results: (array([ 1.14351533e+02, -4.78926539e+04, 1.78766134e+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: [0.89011555 0.89011555 0.89011555] Fitting Results: (array([ 8.90115551e-01, 5.79192427e-08, -1.05673386e-06]), 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: [-1.5515642 -3.3252971 -5.80058246] Fitting Results: (array([-1.32426137e+01, 3.68932037e+03, -5.56984796e+04]), 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: [17.23611559 30.56311482 49.17767037] Fitting Results: (array([ 1.05155271e+02, -2.77528405e+04, 4.19073652e+05]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.89011555 0.89011555 0.89011555] Fitting Results: (array([ 8.90115551e-01, 4.11578064e-08, -3.42442158e-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: [-1.5515642 -3.3252971 -5.80058246] Fitting Results: (array([-1.24467398e+01, 2.80585618e+03, -1.80494904e+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: [17.23611559 30.56311482 49.17767037] Fitting Results: (array([ 9.91671405e+01, -2.11056830e+04, 1.35803812e+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([0.8901155514954744, 0.8901155514148648]) list([0.8901155514593373]) list([0.8901155513303547]) list([0.8901155513535438]) list([0.8901155513686438])] Formation Energy Fits By Size: [list([-5.761743379606619, -10.010516619538702]) list([-7.666458106165886]) list([-14.46487566140297]) list([-13.242613655677161]) list([-12.446739807573138])] Relaxation Volume Fits By Size: [list([48.86943243698674, 80.8370719442689]) list([63.20044760404505]) list([114.3515327180324]) list([105.15527088526044]) list([99.16714046908658])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 0.8901155514148648 "source-unit" "eV" "source-std-uncert-value" 2.1984222712652443e-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" [ "hcp" ] } "host-a" { "source-value" 3.1267813928100003 "source-unit" "angstrom" } "host-b" { "source-value" 3.1267813928100003 "source-unit" "angstrom" } "host-c" { "source-value" 5.39395328445 "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" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5189411351574589 "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" 3.1267813928100003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1267813928100003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.39395328445 "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" [ "Mg" ] } } { "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" -10.010516619538702 "source-unit" "eV" "source-std-uncert-value" 4.4543590419185195 } "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" 3.1267813928100003 "source-unit" "angstrom" } "host-b" { "source-value" 3.1267813928100003 "source-unit" "angstrom" } "host-c" { "source-value" 5.39395328445 "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" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5189411351574589 "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" 3.1267813928100003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1267813928100003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.39395328445 "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" [ "Mg" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 80.8370719442689 "source-unit" "angstrom^3" "source-std-uncert-value" 33.514464368110104 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } 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