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_Mendelev_Asta_AlMg__MO_658278549784_004 [3.12678336307, 5.39395424917] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.63391682 0. 0. ] [-7.81695841 13.53936912 0. ] [ 0. 0. 26.96977125]] Unrelaxed Cell Vector: [15.63391681535, -7.816958407675, 13.539369122745807, 0.0, 0.0, 26.96977124585] Unrelaxed Cell Energy: -379.735318507 Energy of Unrelaxed Cell With Vacancy: -379.735318507 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:53:03 -377.326261 0.1671 FIRE: 1 23:53:03 -377.328446 0.1609 FIRE: 2 23:53:03 -377.332449 0.1489 FIRE: 3 23:53:03 -377.337609 0.1320 FIRE: 4 23:53:03 -377.343108 0.1114 FIRE: 5 23:53:03 -377.348146 0.0887 FIRE: 6 23:53:03 -377.352114 0.0663 FIRE: 7 23:53:03 -377.354753 0.0477 FIRE: 8 23:53:03 -377.356308 0.0363 FIRE: 9 23:53:03 -377.356977 0.0440 FIRE: 10 23:53:03 -377.357096 0.0437 FIRE: 11 23:53:03 -377.357325 0.0429 FIRE: 12 23:53:03 -377.357646 0.0417 FIRE: 13 23:53:03 -377.358037 0.0401 FIRE: 14 23:53:03 -377.358468 0.0382 FIRE: 15 23:53:03 -377.358909 0.0358 FIRE: 16 23:53:03 -377.359332 0.0331 FIRE: 17 23:53:03 -377.359749 0.0298 FIRE: 18 23:53:03 -377.360122 0.0256 FIRE: 19 23:53:03 -377.360416 0.0205 FIRE: 20 23:53:03 -377.360617 0.0172 FIRE: 21 23:53:03 -377.360754 0.0210 FIRE: 22 23:53:03 -377.360883 0.0229 FIRE: 23 23:53:03 -377.361062 0.0222 FIRE: 24 23:53:03 -377.361318 0.0186 FIRE: 25 23:53:03 -377.361622 0.0125 FIRE: 26 23:53:03 -377.361885 0.0112 FIRE: 27 23:53:03 -377.362013 0.0091 FIRE: 28 23:53:03 -377.362027 0.0090 FIRE: 29 23:53:03 -377.362053 0.0087 FIRE: 30 23:53:03 -377.362086 0.0082 FIRE: 31 23:53:03 -377.362122 0.0076 FIRE: 32 23:53:03 -377.362156 0.0068 FIRE: 33 23:53:03 -377.362185 0.0059 FIRE: 34 23:53:03 -377.362207 0.0049 FIRE: 35 23:53:03 -377.362224 0.0038 FIRE: 36 23:53:03 -377.362237 0.0035 FIRE: 37 23:53:03 -377.362250 0.0036 FIRE: 38 23:53:03 -377.362262 0.0029 FIRE: 39 23:53:03 -377.362273 0.0031 FIRE: 40 23:53:03 -377.362277 0.0029 FIRE: 41 23:53:03 -377.362277 0.0028 FIRE: 42 23:53:03 -377.362279 0.0027 FIRE: 43 23:53:03 -377.362281 0.0026 FIRE: 44 23:53:03 -377.362283 0.0025 FIRE: 45 23:53:03 -377.362286 0.0023 FIRE: 46 23:53:03 -377.362288 0.0020 FIRE: 47 23:53:03 -377.362290 0.0018 FIRE: 48 23:53:03 -377.362293 0.0015 FIRE: 49 23:53:03 -377.362295 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: -1.539650 Iterations: 217 Function evaluations: 448 Current VFE: -1.53964992723 Energy of Supercell: -379.735318507 Unrelaxed Cell Volume: 5708.78238385 Current Relaxed Cell Volume: 5691.86991733 Current Relaxation Volume: 16.9124665208 Current Cell: [[ 1.59203679e+01 0.00000000e+00 0.00000000e+00] [-7.96018473e+00 1.37874435e+01 0.00000000e+00] [-6.43276652e-05 3.63916032e-05 2.59309317e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:53:09 -379.756027 0.0755 FIRE: 1 23:53:09 -379.756626 0.0727 FIRE: 2 23:53:09 -379.757731 0.0673 FIRE: 3 23:53:09 -379.759172 0.0597 FIRE: 4 23:53:09 -379.760745 0.0503 FIRE: 5 23:53:09 -379.762251 0.0397 FIRE: 6 23:53:09 -379.763539 0.0287 FIRE: 7 23:53:09 -379.764538 0.0258 FIRE: 8 23:53:09 -379.765319 0.0340 FIRE: 9 23:53:09 -379.765881 0.0376 FIRE: 10 23:53:09 -379.766264 0.0353 FIRE: 11 23:53:09 -379.766489 0.0269 FIRE: 12 23:53:09 -379.766525 0.0264 FIRE: 13 23:53:09 -379.766594 0.0253 FIRE: 14 23:53:09 -379.766691 0.0238 FIRE: 15 23:53:09 -379.766809 0.0218 FIRE: 16 23:53:09 -379.766937 0.0194 FIRE: 17 23:53:09 -379.767067 0.0166 FIRE: 18 23:53:09 -379.767190 0.0136 FIRE: 19 23:53:09 -379.767309 0.0102 FIRE: 20 23:53:09 -379.767410 0.0063 FIRE: 21 23:53:09 -379.767483 0.0044 FIRE: 22 23:53:09 -379.767523 0.0054 FIRE: 23 23:53:09 -379.767540 0.0070 FIRE: 24 23:53:09 -379.767543 0.0069 FIRE: 25 23:53:09 -379.767550 0.0067 FIRE: 26 23:53:09 -379.767559 0.0065 FIRE: 27 23:53:09 -379.767571 0.0062 FIRE: 28 23:53:09 -379.767585 0.0058 FIRE: 29 23:53:09 -379.767600 0.0054 FIRE: 30 23:53:09 -379.767616 0.0049 FIRE: 31 23:53:09 -379.767633 0.0043 FIRE: 32 23:53:09 -379.767651 0.0037 FIRE: 33 23:53:09 -379.767668 0.0029 FIRE: 34 23:53:09 -379.767685 0.0028 FIRE: 35 23:53:09 -379.767700 0.0038 FIRE: 36 23:53:09 -379.767715 0.0046 FIRE: 37 23:53:09 -379.767729 0.0050 FIRE: 38 23:53:09 -379.767746 0.0049 FIRE: 39 23:53:09 -379.767766 0.0043 FIRE: 40 23:53:09 -379.767787 0.0031 FIRE: 41 23:53:10 -379.767805 0.0014 FIRE: 42 23:53:10 -379.767814 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.551523 Iterations: 196 Function evaluations: 419 Current VFE: -1.55152254075 Energy of Supercell: -379.735318507 Unrelaxed Cell Volume: 5708.78238385 Current Relaxed Cell Volume: 5691.53835671 Current Relaxation Volume: 17.2440271354 Current Cell: [[ 1.59219607e+01 0.00000000e+00 0.00000000e+00] [-7.96098020e+00 1.37888224e+01 0.00000000e+00] [-6.42120792e-05 3.73253050e-05 2.59242345e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:53:14 -379.767900 0.0012 FIRE: 1 23:53:14 -379.767900 0.0012 FIRE: 2 23:53:14 -379.767901 0.0011 FIRE: 3 23:53:15 -379.767902 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.551525 Iterations: 317 Function evaluations: 598 Current VFE: -1.55152466972 Energy of Supercell: -379.735318507 Unrelaxed Cell Volume: 5708.78238385 Current Relaxed Cell Volume: 5691.53722399 Current Relaxation Volume: 17.2451598583 Current Cell: [[ 1.59219626e+01 0.00000000e+00 0.00000000e+00] [-7.96098115e+00 1.37888245e+01 0.00000000e+00] [-1.19072271e-06 6.38446497e-07 2.59242223e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 23:53:20 -379.767902 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.551525 Iterations: 161 Function evaluations: 355 Step Time Energy fmax FIRE: 0 23:53:24 -379.767902 0.0010 FIRE: 1 23:53:24 -379.767902 0.0009 FIRE: 2 23:53:24 -379.767903 0.0009 FIRE: 3 23:53:24 -379.767903 0.0008 FIRE: 4 23:53:24 -379.767904 0.0006 FIRE: 5 23:53:24 -379.767904 0.0005 FIRE: 6 23:53:24 -379.767905 0.0005 FIRE: 7 23:53:24 -379.767905 0.0006 FIRE: 8 23:53:24 -379.767905 0.0007 FIRE: 9 23:53:24 -379.767905 0.0007 FIRE: 10 23:53:24 -379.767906 0.0006 FIRE: 11 23:53:24 -379.767906 0.0004 FIRE: 12 23:53:24 -379.767906 0.0002 FIRE: 13 23:53:24 -379.767907 0.0002 FIRE: 14 23:53:24 -379.767907 0.0003 FIRE: 15 23:53:24 -379.767907 0.0004 FIRE: 16 23:53:24 -379.767907 0.0004 FIRE: 17 23:53:24 -379.767907 0.0004 FIRE: 18 23:53:24 -379.767907 0.0003 FIRE: 19 23:53:24 -379.767907 0.0002 Optimization terminated successfully. Current function value: -1.551530 Iterations: 223 Function evaluations: 495 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -1.55152976524 Vacancy Formation Energy (unrelaxed): 0.890116121895 Unrelaxed Cell Volume: 5708.78238385 Relaxed Cell Volume: 5691.53722399 Relaxation Volume: 17.2451598583 Relaxed Cell Vector: [15.921976534316205, -7.9609880687986685, 13.788836167731494, -1.2231272847284545e-06, 6.524575358156308e-07, 25.924125424985274] Unrelaxed Cell Vector: [15.63391681535, -7.816958407675, 13.539369122745807, 0.0, 0.0, 26.96977124585] Relaxed Cell: [[ 1.59219765e+01 0.00000000e+00 0.00000000e+00] [-7.96098807e+00 1.37888362e+01 0.00000000e+00] [-1.22312728e-06 6.52457536e-07 2.59241254e+01]] Unrelaxed Cell: [[15.63391682 0. 0. ] [-7.81695841 13.53936912 0. ] [ 0. 0. 26.96977125]] Supercell Size: 6 Unrelaxed Cell: [[18.76070018 0. 0. ] [-9.38035009 16.24724295 0. ] [ 0. 0. 32.3637255 ]] Unrelaxed Cell Vector: [18.76070017842, -9.38035008921, 16.24724294729497, 0.0, 0.0, 32.36372549502] Unrelaxed Cell Energy: -656.18263038 Energy of Unrelaxed Cell With Vacancy: -656.18263038 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:53:30 -653.773573 0.1671 FIRE: 1 23:53:30 -653.775758 0.1609 FIRE: 2 23:53:30 -653.779764 0.1489 FIRE: 3 23:53:30 -653.784931 0.1320 FIRE: 4 23:53:30 -653.790446 0.1114 FIRE: 5 23:53:30 -653.795508 0.0887 FIRE: 6 23:53:30 -653.799508 0.0663 FIRE: 7 23:53:30 -653.802176 0.0477 FIRE: 8 23:53:30 -653.803744 0.0363 FIRE: 9 23:53:30 -653.804386 0.0440 FIRE: 10 23:53:30 -653.804502 0.0436 FIRE: 11 23:53:30 -653.804725 0.0428 FIRE: 12 23:53:30 -653.805038 0.0416 FIRE: 13 23:53:30 -653.805419 0.0401 FIRE: 14 23:53:30 -653.805840 0.0381 FIRE: 15 23:53:30 -653.806272 0.0358 FIRE: 16 23:53:30 -653.806688 0.0331 FIRE: 17 23:53:30 -653.807100 0.0297 FIRE: 18 23:53:30 -653.807473 0.0256 FIRE: 19 23:53:30 -653.807772 0.0205 FIRE: 20 23:53:30 -653.807986 0.0170 FIRE: 21 23:53:30 -653.808139 0.0208 FIRE: 22 23:53:30 -653.808281 0.0227 FIRE: 23 23:53:30 -653.808465 0.0220 FIRE: 24 23:53:30 -653.808714 0.0185 FIRE: 25 23:53:30 -653.808997 0.0125 FIRE: 26 23:53:30 -653.809237 0.0107 FIRE: 27 23:53:30 -653.809354 0.0089 FIRE: 28 23:53:30 -653.809369 0.0087 FIRE: 29 23:53:30 -653.809397 0.0084 FIRE: 30 23:53:30 -653.809433 0.0080 FIRE: 31 23:53:30 -653.809473 0.0075 FIRE: 32 23:53:30 -653.809512 0.0068 FIRE: 33 23:53:30 -653.809546 0.0060 FIRE: 34 23:53:31 -653.809573 0.0051 FIRE: 35 23:53:31 -653.809597 0.0041 FIRE: 36 23:53:31 -653.809618 0.0035 FIRE: 37 23:53:31 -653.809641 0.0036 FIRE: 38 23:53:31 -653.809667 0.0028 FIRE: 39 23:53:31 -653.809692 0.0028 FIRE: 40 23:53:31 -653.809712 0.0027 FIRE: 41 23:53:31 -653.809722 0.0027 FIRE: 42 23:53:31 -653.809727 0.0036 FIRE: 43 23:53:31 -653.809729 0.0034 FIRE: 44 23:53:31 -653.809733 0.0030 FIRE: 45 23:53:31 -653.809738 0.0026 FIRE: 46 23:53:31 -653.809743 0.0020 FIRE: 47 23:53:31 -653.809748 0.0020 FIRE: 48 23:53:31 -653.809751 0.0020 FIRE: 49 23:53:31 -653.809754 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: -3.313107 Iterations: 220 Function evaluations: 464 Current VFE: -3.31310730988 Energy of Supercell: -656.18263038 Unrelaxed Cell Volume: 9864.77595929 Current Relaxed Cell Volume: 9834.46811653 Current Relaxation Volume: 30.3078427581 Current Cell: [[ 1.91047699e+01 0.00000000e+00 0.00000000e+00] [-9.55238477e+00 1.65452147e+01 0.00000000e+00] [ 4.79582612e-05 -1.11888941e-04 3.11126252e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:53:39 -657.976796 0.0751 FIRE: 1 23:53:39 -657.977399 0.0723 FIRE: 2 23:53:39 -657.978508 0.0670 FIRE: 3 23:53:39 -657.979957 0.0593 FIRE: 4 23:53:39 -657.981540 0.0499 FIRE: 5 23:53:39 -657.983057 0.0394 FIRE: 6 23:53:39 -657.984360 0.0284 FIRE: 7 23:53:39 -657.985378 0.0257 FIRE: 8 23:53:39 -657.986187 0.0341 FIRE: 9 23:53:39 -657.986784 0.0378 FIRE: 10 23:53:39 -657.987202 0.0355 FIRE: 11 23:53:39 -657.987454 0.0270 FIRE: 12 23:53:39 -657.987527 0.0147 FIRE: 13 23:53:39 -657.987568 0.0144 FIRE: 14 23:53:39 -657.987646 0.0138 FIRE: 15 23:53:39 -657.987755 0.0129 FIRE: 16 23:53:39 -657.987886 0.0119 FIRE: 17 23:53:39 -657.988029 0.0109 FIRE: 18 23:53:39 -657.988174 0.0096 FIRE: 19 23:53:39 -657.988309 0.0082 FIRE: 20 23:53:39 -657.988438 0.0065 FIRE: 21 23:53:39 -657.988546 0.0043 FIRE: 22 23:53:39 -657.988619 0.0033 FIRE: 23 23:53:39 -657.988649 0.0039 FIRE: 24 23:53:39 -657.988645 0.0053 FIRE: 25 23:53:39 -657.988648 0.0053 FIRE: 26 23:53:39 -657.988654 0.0051 FIRE: 27 23:53:39 -657.988663 0.0050 FIRE: 28 23:53:39 -657.988674 0.0047 FIRE: 29 23:53:39 -657.988686 0.0044 FIRE: 30 23:53:39 -657.988700 0.0041 FIRE: 31 23:53:39 -657.988714 0.0037 FIRE: 32 23:53:39 -657.988729 0.0032 FIRE: 33 23:53:39 -657.988745 0.0027 FIRE: 34 23:53:39 -657.988759 0.0021 FIRE: 35 23:53:39 -657.988773 0.0015 FIRE: 36 23:53:39 -657.988784 0.0021 FIRE: 37 23:53:39 -657.988792 0.0028 FIRE: 38 23:53:39 -657.988801 0.0033 FIRE: 39 23:53:39 -657.988811 0.0035 FIRE: 40 23:53:39 -657.988825 0.0033 FIRE: 41 23:53:39 -657.988841 0.0027 FIRE: 42 23:53:39 -657.988857 0.0016 FIRE: 43 23:53:39 -657.988867 0.0005 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.325230 Iterations: 198 Function evaluations: 424 Current VFE: -3.32523028992 Energy of Supercell: -656.18263038 Unrelaxed Cell Volume: 9864.77595929 Current Relaxed Cell Volume: 9834.19759712 Current Relaxation Volume: 30.5783621739 Current Cell: [[ 1.91059433e+01 0.00000000e+00 0.00000000e+00] [-9.55297104e+00 1.65462323e+01 0.00000000e+00] [ 4.91190569e-05 -1.11881124e-04 3.11079454e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:53:47 -657.988919 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.325230 Iterations: 301 Function evaluations: 573 Step Time Energy fmax FIRE: 0 23:53:56 -657.988919 0.0006 FIRE: 1 23:53:56 -657.988920 0.0005 FIRE: 2 23:53:56 -657.988920 0.0005 FIRE: 3 23:53:56 -657.988921 0.0005 FIRE: 4 23:53:56 -657.988922 0.0004 FIRE: 5 23:53:56 -657.988922 0.0004 FIRE: 6 23:53:56 -657.988923 0.0004 FIRE: 7 23:53:56 -657.988924 0.0004 FIRE: 8 23:53:56 -657.988924 0.0005 FIRE: 9 23:53:56 -657.988924 0.0005 FIRE: 10 23:53:56 -657.988924 0.0004 FIRE: 11 23:53:56 -657.988925 0.0004 FIRE: 12 23:53:56 -657.988925 0.0003 FIRE: 13 23:53:56 -657.988925 0.0003 FIRE: 14 23:53:56 -657.988926 0.0002 FIRE: 15 23:53:56 -657.988926 0.0003 FIRE: 16 23:53:56 -657.988926 0.0003 FIRE: 17 23:53:56 -657.988927 0.0002 FIRE: 18 23:53:56 -657.988927 0.0002 FIRE: 19 23:53:56 -657.988927 0.0001 Optimization terminated successfully. Current function value: -3.325238 Iterations: 294 Function evaluations: 607 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -3.32523758157 Vacancy Formation Energy (unrelaxed): 0.890116121898 Unrelaxed Cell Volume: 9864.77595929 Relaxed Cell Volume: 9834.19759712 Relaxation Volume: 30.5783621739 Relaxed Cell Vector: [19.105948205247337, -9.552975398136153, 16.54623730520222, 6.529143142932112e-05, -1.0834051400034997e-05, 31.107896704767942] Unrelaxed Cell Vector: [18.76070017842, -9.38035008921, 16.24724294729497, 0.0, 0.0, 32.36372549502] Relaxed Cell: [[ 1.91059482e+01 0.00000000e+00 0.00000000e+00] [-9.55297540e+00 1.65462373e+01 0.00000000e+00] [ 6.52914314e-05 -1.08340514e-05 3.11078967e+01]] Unrelaxed Cell: [[18.76070018 0. 0. ] [-9.38035009 16.24724295 0. ] [ 0. 0. 32.3637255 ]] Supercell Size: 7 Unrelaxed Cell: [[ 21.88748354 0. 0. ] [-10.94374177 18.95511677 0. ] [ 0. 0. 37.75767974]] Unrelaxed Cell Vector: [21.88748354149, -10.943741770745, 18.955116771844132, 0.0, 0.0, 37.75767974419] Unrelaxed Cell Energy: -1041.99371398 Energy of Unrelaxed Cell With Vacancy: -1041.99371398 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:54:07 -1039.584657 0.1671 FIRE: 1 23:54:07 -1039.586842 0.1609 FIRE: 2 23:54:07 -1039.590847 0.1489 FIRE: 3 23:54:07 -1039.596015 0.1320 FIRE: 4 23:54:07 -1039.601532 0.1114 FIRE: 5 23:54:07 -1039.606597 0.0887 FIRE: 6 23:54:07 -1039.610602 0.0663 FIRE: 7 23:54:07 -1039.613279 0.0477 FIRE: 8 23:54:07 -1039.614861 0.0363 FIRE: 9 23:54:07 -1039.615523 0.0440 FIRE: 10 23:54:07 -1039.615639 0.0436 FIRE: 11 23:54:07 -1039.615862 0.0428 FIRE: 12 23:54:07 -1039.616175 0.0416 FIRE: 13 23:54:07 -1039.616556 0.0401 FIRE: 14 23:54:07 -1039.616976 0.0381 FIRE: 15 23:54:07 -1039.617407 0.0358 FIRE: 16 23:54:07 -1039.617821 0.0331 FIRE: 17 23:54:07 -1039.618230 0.0298 FIRE: 18 23:54:07 -1039.618599 0.0256 FIRE: 19 23:54:07 -1039.618894 0.0205 FIRE: 20 23:54:07 -1039.619103 0.0170 FIRE: 21 23:54:07 -1039.619253 0.0207 FIRE: 22 23:54:07 -1039.619396 0.0227 FIRE: 23 23:54:07 -1039.619587 0.0220 FIRE: 24 23:54:07 -1039.619847 0.0185 FIRE: 25 23:54:07 -1039.620143 0.0125 FIRE: 26 23:54:07 -1039.620387 0.0107 FIRE: 27 23:54:07 -1039.620495 0.0088 FIRE: 28 23:54:07 -1039.620509 0.0087 FIRE: 29 23:54:07 -1039.620535 0.0084 FIRE: 30 23:54:07 -1039.620570 0.0080 FIRE: 31 23:54:07 -1039.620608 0.0074 FIRE: 32 23:54:07 -1039.620645 0.0068 FIRE: 33 23:54:07 -1039.620677 0.0060 FIRE: 34 23:54:07 -1039.620703 0.0051 FIRE: 35 23:54:07 -1039.620726 0.0041 FIRE: 36 23:54:07 -1039.620747 0.0036 FIRE: 37 23:54:07 -1039.620770 0.0037 FIRE: 38 23:54:07 -1039.620797 0.0030 FIRE: 39 23:54:07 -1039.620826 0.0027 FIRE: 40 23:54:07 -1039.620851 0.0026 FIRE: 41 23:54:07 -1039.620869 0.0025 FIRE: 42 23:54:07 -1039.620884 0.0035 FIRE: 43 23:54:07 -1039.620902 0.0033 FIRE: 44 23:54:07 -1039.620919 0.0028 FIRE: 45 23:54:07 -1039.620926 0.0036 FIRE: 46 23:54:07 -1039.620928 0.0034 FIRE: 47 23:54:07 -1039.620933 0.0030 FIRE: 48 23:54:07 -1039.620938 0.0025 FIRE: 49 23:54:07 -1039.620942 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: -5.788147 Iterations: 222 Function evaluations: 457 Current VFE: -5.78814738954 Energy of Supercell: -1041.99371398 Unrelaxed Cell Volume: 15664.8988613 Current Relaxed Cell Volume: 15615.9428757 Current Relaxation Volume: 48.9559855429 Current Cell: [[ 2.22891087e+01 0.00000000e+00 0.00000000e+00] [-1.11445540e+01 1.93029349e+01 0.00000000e+00] [ 3.40488015e-05 -4.35244165e-05 3.62954481e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:54:19 -1046.262920 0.0748 FIRE: 1 23:54:19 -1046.263518 0.0721 FIRE: 2 23:54:19 -1046.264620 0.0667 FIRE: 3 23:54:19 -1046.266060 0.0591 FIRE: 4 23:54:19 -1046.267635 0.0498 FIRE: 5 23:54:19 -1046.269148 0.0392 FIRE: 6 23:54:19 -1046.270454 0.0283 FIRE: 7 23:54:19 -1046.271481 0.0254 FIRE: 8 23:54:19 -1046.272307 0.0338 FIRE: 9 23:54:19 -1046.272931 0.0376 FIRE: 10 23:54:19 -1046.273383 0.0354 FIRE: 11 23:54:19 -1046.273674 0.0272 FIRE: 12 23:54:19 -1046.273787 0.0146 FIRE: 13 23:54:19 -1046.273827 0.0143 FIRE: 14 23:54:19 -1046.273904 0.0137 FIRE: 15 23:54:19 -1046.274012 0.0131 FIRE: 16 23:54:19 -1046.274142 0.0122 FIRE: 17 23:54:19 -1046.274284 0.0111 FIRE: 18 23:54:19 -1046.274428 0.0099 FIRE: 19 23:54:19 -1046.274564 0.0084 FIRE: 20 23:54:19 -1046.274695 0.0066 FIRE: 21 23:54:19 -1046.274807 0.0045 FIRE: 22 23:54:19 -1046.274888 0.0035 FIRE: 23 23:54:19 -1046.274929 0.0040 FIRE: 24 23:54:19 -1046.274939 0.0053 FIRE: 25 23:54:19 -1046.274942 0.0052 FIRE: 26 23:54:19 -1046.274948 0.0051 FIRE: 27 23:54:19 -1046.274957 0.0049 FIRE: 28 23:54:19 -1046.274967 0.0047 FIRE: 29 23:54:19 -1046.274980 0.0044 FIRE: 30 23:54:19 -1046.274994 0.0041 FIRE: 31 23:54:19 -1046.275008 0.0037 FIRE: 32 23:54:19 -1046.275024 0.0033 FIRE: 33 23:54:20 -1046.275040 0.0028 FIRE: 34 23:54:20 -1046.275056 0.0022 FIRE: 35 23:54:20 -1046.275071 0.0016 FIRE: 36 23:54:20 -1046.275085 0.0023 FIRE: 37 23:54:20 -1046.275097 0.0029 FIRE: 38 23:54:20 -1046.275110 0.0034 FIRE: 39 23:54:20 -1046.275126 0.0036 FIRE: 40 23:54:20 -1046.275145 0.0034 FIRE: 41 23:54:20 -1046.275167 0.0027 FIRE: 42 23:54:20 -1046.275189 0.0016 FIRE: 43 23:54:20 -1046.275205 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: -5.800466 Iterations: 188 Function evaluations: 408 Current VFE: -5.8004660232 Energy of Supercell: -1041.99371398 Unrelaxed Cell Volume: 15664.8988613 Current Relaxed Cell Volume: 15615.6958748 Current Relaxation Volume: 49.2029865149 Current Cell: [[ 2.22899916e+01 0.00000000e+00 0.00000000e+00] [-1.11449963e+01 1.93037004e+01 0.00000000e+00] [ 3.43409560e-05 -4.42498904e-05 3.62919972e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:54:30 -1046.275239 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -5.800466 Iterations: 189 Function evaluations: 394 Step Time Energy fmax FIRE: 0 23:54:40 -1046.275239 0.0008 FIRE: 1 23:54:40 -1046.275239 0.0007 FIRE: 2 23:54:40 -1046.275240 0.0007 FIRE: 3 23:54:40 -1046.275241 0.0006 FIRE: 4 23:54:40 -1046.275242 0.0006 FIRE: 5 23:54:40 -1046.275243 0.0005 FIRE: 6 23:54:40 -1046.275245 0.0005 FIRE: 7 23:54:40 -1046.275246 0.0004 FIRE: 8 23:54:40 -1046.275247 0.0005 FIRE: 9 23:54:40 -1046.275248 0.0005 FIRE: 10 23:54:40 -1046.275250 0.0005 FIRE: 11 23:54:40 -1046.275251 0.0005 FIRE: 12 23:54:40 -1046.275253 0.0004 FIRE: 13 23:54:40 -1046.275255 0.0004 FIRE: 14 23:54:40 -1046.275257 0.0003 FIRE: 15 23:54:40 -1046.275259 0.0003 FIRE: 16 23:54:40 -1046.275260 0.0002 FIRE: 17 23:54:40 -1046.275261 0.0001 FIRE: 18 23:54:40 -1046.275261 0.0002 FIRE: 19 23:54:40 -1046.275261 0.0002 Optimization terminated successfully. Current function value: -5.800488 Iterations: 222 Function evaluations: 497 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -5.80048792528 Vacancy Formation Energy (unrelaxed): 0.890116121901 Unrelaxed Cell Volume: 15664.8988613 Relaxed Cell Volume: 15615.6958748 Relaxation Volume: 49.2029865149 Relaxed Cell Vector: [22.289999723291743, -11.145000847465656, 19.30370494260127, 3.40728213175368e-05, -4.548622476808268e-05, 36.291946692094115] Unrelaxed Cell Vector: [21.88748354149, -10.943741770745, 18.955116771844132, 0.0, 0.0, 37.75767974419] Relaxed Cell: [[ 2.22899997e+01 0.00000000e+00 0.00000000e+00] [-1.11450008e+01 1.93037049e+01 0.00000000e+00] [ 3.40728213e-05 -4.54862248e-05 3.62919467e+01]] Unrelaxed Cell: [[ 21.88748354 0. 0. ] [-10.94374177 18.95511677 0. ] [ 0. 0. 37.75767974]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.8901161218948346, 0.8901161218977904, 0.8901161219007463] Formation Energy By Size: [-1.5515297652393087, -3.3252375815688993, -5.800487925282823] Relaxation Volume By Size: [17.245159858332954, 30.578362173895584, 49.20298651493613] [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: [0.89011612 0.89011612] Fitting Results: (array([ 8.90116122e-01, -8.77058824e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-1.55152977 -3.32523758] Fitting Results: (array([ -5.76164942, 526.26495649]), 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: [17.24515986 30.57836217] Fitting Results: (array([ 48.89320052, -3956.00508264]), 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: [0.89011612 0.89011612] Fitting Results: (array([ 8.90116122e-01, -1.72444958e-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: [-3.32523758 -5.80048793] Fitting Results: (array([ -10.01036253, 1443.98698791]), 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: [30.57836217 49.20298651] Fitting Results: (array([ 80.87951295, -10865.04856834]), 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: [0.89011612 0.89011612 0.89011612] Fitting Results: (array([ 8.90116122e-01, -1.12296441e-09]), array([5.96900693e-25]), 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: [-1.55152977 -3.32523758 -5.80048793] Fitting Results: (array([ -7.66633719, 792.64661746]), array([0.70016284]), 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: [17.24515986 30.57836217 49.20298651] Fitting Results: (array([ 63.23258671, -5961.45163009]), array([39.68373992]), 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: [0.89011612 0.89011612 0.89011612] Fitting Results: (array([ 8.90116122e-01, -6.26892969e-09, 2.19373214e-08]), 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: [-1.55152977 -3.32523758 -5.80048793] Fitting Results: (array([-1.44646585e+01, 6.36598407e+03, -2.37592149e+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: [17.24515986 30.57836217 49.20298651] Fitting Results: (array([ 1.14413550e+02, -4.79201597e+04, 1.78870555e+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: [0.89011612 0.89011612 0.89011612] Fitting Results: (array([ 8.90116122e-01, -3.79746852e-09, 5.14267059e-08]), 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: [-1.55152977 -3.32523758 -5.80048793] Fitting Results: (array([-1.32424138e+01, 3.68926816e+03, -5.56976913e+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: [17.24515986 30.57836217 49.20298651] Fitting Results: (array([ 1.05211917e+02, -2.77685822e+04, 4.19318441e+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: [0.89011612 0.89011612 0.89011612] Fitting Results: (array([ 8.90116122e-01, -2.98176127e-09, 1.66651916e-07]), 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: [-1.55152977 -3.32523758 -5.80048793] Fitting Results: (array([-1.24465512e+01, 2.80581648e+03, -1.80492349e+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: [17.24515986 30.57836217 49.20298651] Fitting Results: (array([ 9.92202884e+01, -2.11175421e+04, 1.35883137e+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([0.8901161219018509, 0.8901161219057737]) list([0.8901161219036096]) list([0.8901161219098863]) list([0.8901161219087576]) list([0.8901161219080231])] Formation Energy Fits By Size: [list([-5.761649417186467, -10.010362525615166]) list([-7.666337186938778]) list([-14.464658526387177]) list([-13.242413818937315]) list([-12.446551234576564])] Relaxation Volume Fits By Size: [list([48.89320051944863, 80.8795129532413]) list([63.23258671411986]) list([114.41355018221739]) list([105.21191663217073]) list([99.22028843133333])] [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" 0.8901161219057737 "source-unit" "eV" "source-std-uncert-value" 2.190207942476302e-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" 3.12678336307 "source-unit" "angstrom" } "host-b" { "source-value" 3.12678336307 "source-unit" "angstrom" } "host-c" { "source-value" 5.39395424917 "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" 1.5189412740270969 "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" 3.12678336307 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.12678336307 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.39395424917 "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" -10.010362525615166 "source-unit" "eV" "source-std-uncert-value" 4.454296000825858 } "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" 3.12678336307 "source-unit" "angstrom" } "host-b" { "source-value" 3.12678336307 "source-unit" "angstrom" } "host-c" { "source-value" 5.39395424917 "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" 1.5189412740270969 "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" 3.12678336307 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.12678336307 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.39395424917 "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" 80.8795129532413 "source-unit" "angstrom^3" "source-std-uncert-value" 33.53403951178119 } "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" { 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