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_Zhou_Johnson_Mg__MO_137404467969_004 [3.17406474961, 5.396099197290001] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.87032375 0. 0. ] [-7.93516187 13.74410353 0. ] [ 0. 0. 26.98049599]] Unrelaxed Cell Vector: [15.87032374805, -7.935161874025, 13.744103532094766, 0.0, 0.0, 26.980495986450002] Unrelaxed Cell Energy: -386.235307551 Energy of Unrelaxed Cell With Vacancy: -386.235307551 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:17:08 -384.025140 0.0726 FIRE: 1 14:17:08 -384.025496 0.0709 FIRE: 2 14:17:08 -384.026172 0.0674 FIRE: 3 14:17:08 -384.027106 0.0624 FIRE: 4 14:17:08 -384.028210 0.0561 FIRE: 5 14:17:08 -384.029386 0.0485 FIRE: 6 14:17:08 -384.030491 0.0399 FIRE: 7 14:17:08 -384.031482 0.0308 FIRE: 8 14:17:08 -384.032421 0.0203 FIRE: 9 14:17:08 -384.033147 0.0129 FIRE: 10 14:17:08 -384.033576 0.0127 FIRE: 11 14:17:08 -384.033679 0.0125 FIRE: 12 14:17:08 -384.033694 0.0122 FIRE: 13 14:17:08 -384.033724 0.0117 FIRE: 14 14:17:08 -384.033767 0.0110 FIRE: 15 14:17:08 -384.033819 0.0100 FIRE: 16 14:17:08 -384.033877 0.0088 FIRE: 17 14:17:08 -384.033937 0.0075 FIRE: 18 14:17:08 -384.033994 0.0060 FIRE: 19 14:17:08 -384.034052 0.0049 FIRE: 20 14:17:08 -384.034102 0.0040 FIRE: 21 14:17:08 -384.034139 0.0029 FIRE: 22 14:17:08 -384.034158 0.0028 FIRE: 23 14:17:08 -384.034159 0.0046 FIRE: 24 14:17:08 -384.034160 0.0046 FIRE: 25 14:17:08 -384.034162 0.0044 FIRE: 26 14:17:08 -384.034165 0.0043 FIRE: 27 14:17:08 -384.034169 0.0041 FIRE: 28 14:17:08 -384.034174 0.0038 FIRE: 29 14:17:08 -384.034179 0.0036 FIRE: 30 14:17:08 -384.034184 0.0032 FIRE: 31 14:17:08 -384.034190 0.0028 FIRE: 32 14:17:08 -384.034197 0.0024 FIRE: 33 14:17:08 -384.034203 0.0020 FIRE: 34 14:17:08 -384.034210 0.0018 FIRE: 35 14:17:08 -384.034215 0.0015 FIRE: 36 14:17:08 -384.034220 0.0014 FIRE: 37 14:17:08 -384.034224 0.0014 FIRE: 38 14:17:08 -384.034229 0.0015 FIRE: 39 14:17:08 -384.034235 0.0016 FIRE: 40 14:17:08 -384.034242 0.0014 FIRE: 41 14:17:08 -384.034249 0.0011 FIRE: 42 14:17:08 -384.034255 0.0006 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.608692 Iterations: 650 Function evaluations: 1175 Current VFE: -0.608692497661 Energy of Supercell: -386.235307551 Unrelaxed Cell Volume: 5885.07678117 Current Relaxed Cell Volume: 5763.3514415 Current Relaxation Volume: 121.725339676 Current Cell: [[ 1.59819055e+01 0.00000000e+00 0.00000000e+00] [-7.99095277e+00 1.38407723e+01 0.00000000e+00] [ 1.67163238e-04 1.45051870e-07 2.60547088e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:17:25 -385.299059 0.0431 FIRE: 1 14:17:25 -385.299162 0.0420 FIRE: 2 14:17:25 -385.299395 0.0399 FIRE: 3 14:17:25 -385.299682 0.0369 FIRE: 4 14:17:25 -385.300062 0.0331 FIRE: 5 14:17:25 -385.300487 0.0287 FIRE: 6 14:17:25 -385.300909 0.0239 FIRE: 7 14:17:25 -385.301299 0.0190 FIRE: 8 14:17:25 -385.301668 0.0141 FIRE: 9 14:17:25 -385.302001 0.0103 FIRE: 10 14:17:25 -385.302136 0.0091 FIRE: 11 14:17:25 -385.302203 0.0100 FIRE: 12 14:17:25 -385.302234 0.0109 FIRE: 13 14:17:25 -385.302243 0.0107 FIRE: 14 14:17:25 -385.302260 0.0102 FIRE: 15 14:17:25 -385.302283 0.0095 FIRE: 16 14:17:25 -385.302312 0.0086 FIRE: 17 14:17:25 -385.302360 0.0079 FIRE: 18 14:17:25 -385.302424 0.0073 FIRE: 19 14:17:25 -385.302457 0.0066 FIRE: 20 14:17:25 -385.302536 0.0058 FIRE: 21 14:17:25 -385.302569 0.0048 FIRE: 22 14:17:25 -385.302596 0.0036 FIRE: 23 14:17:25 -385.302617 0.0022 FIRE: 24 14:17:25 -385.302630 0.0037 FIRE: 25 14:17:25 -385.302639 0.0046 FIRE: 26 14:17:25 -385.302601 0.0049 FIRE: 27 14:17:25 -385.302580 0.0045 FIRE: 28 14:17:25 -385.302553 0.0034 FIRE: 29 14:17:25 -385.302587 0.0024 FIRE: 30 14:17:25 -385.302639 0.0018 FIRE: 31 14:17:25 -385.302640 0.0017 FIRE: 32 14:17:25 -385.302642 0.0016 FIRE: 33 14:17:25 -385.302646 0.0014 FIRE: 34 14:17:25 -385.302649 0.0012 FIRE: 35 14:17:25 -385.302622 0.0011 FIRE: 36 14:17:25 -385.302610 0.0009 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.612332 Iterations: 382 Function evaluations: 743 Current VFE: -0.612331526648 Energy of Supercell: -386.235307551 Unrelaxed Cell Volume: 5885.07678117 Current Relaxed Cell Volume: 5762.62067316 Current Relaxation Volume: 122.456108008 Current Cell: [[ 1.59814035e+01 0.00000000e+00 0.00000000e+00] [-7.99070170e+00 1.38415029e+01 0.00000000e+00] [ 1.66641840e-04 1.48341453e-07 2.60508481e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:17:35 -385.302698 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.612332 Iterations: 139 Function evaluations: 364 Step Time Energy fmax FIRE: 0 14:17:40 -385.302698 0.0009 FIRE: 1 14:17:40 -385.302698 0.0009 FIRE: 2 14:17:40 -385.302698 0.0009 FIRE: 3 14:17:40 -385.302699 0.0009 FIRE: 4 14:17:40 -385.302692 0.0008 FIRE: 5 14:17:40 -385.302693 0.0008 FIRE: 6 14:17:40 -385.302701 0.0007 FIRE: 7 14:17:40 -385.302710 0.0006 FIRE: 8 14:17:40 -385.302711 0.0005 FIRE: 9 14:17:40 -385.302711 0.0004 FIRE: 10 14:17:40 -385.302712 0.0003 FIRE: 11 14:17:40 -385.302712 0.0002 FIRE: 12 14:17:40 -385.302712 0.0003 FIRE: 13 14:17:40 -385.302712 0.0003 FIRE: 14 14:17:40 -385.302712 0.0003 FIRE: 15 14:17:40 -385.302712 0.0003 FIRE: 16 14:17:40 -385.302712 0.0003 FIRE: 17 14:17:40 -385.302712 0.0003 FIRE: 18 14:17:40 -385.302712 0.0003 FIRE: 19 14:17:40 -385.302712 0.0003 Optimization terminated successfully. Current function value: -0.612410 Iterations: 358 Function evaluations: 707 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -0.612410415128 Vacancy Formation Energy (unrelaxed): 0.665226421881 Unrelaxed Cell Volume: 5885.07678117 Relaxed Cell Volume: 5762.62067316 Relaxation Volume: 122.456108008 Relaxed Cell Vector: [15.982461848844054, -7.990568217042547, 13.841214925576772, 0.00016790933242066724, 1.5299175172610708e-07, 26.0512381244842] Unrelaxed Cell Vector: [15.87032374805, -7.935161874025, 13.744103532094766, 0.0, 0.0, 26.980495986450002] Relaxed Cell: [[ 1.59824618e+01 0.00000000e+00 0.00000000e+00] [-7.99056822e+00 1.38412149e+01 0.00000000e+00] [ 1.67909332e-04 1.52991752e-07 2.60512381e+01]] Unrelaxed Cell: [[15.87032375 0. 0. ] [-7.93516187 13.74410353 0. ] [ 0. 0. 26.98049599]] Supercell Size: 6 Unrelaxed Cell: [[19.0443885 0. 0. ] [-9.52219425 16.49292424 0. ] [ 0. 0. 32.37659518]] Unrelaxed Cell Vector: [19.044388497659998, -9.522194248829999, 16.492924238513716, 0.0, 0.0, 32.37659518374001] Unrelaxed Cell Energy: -667.414611447 Energy of Unrelaxed Cell With Vacancy: -667.414611447 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:17:51 -665.204444 0.0726 FIRE: 1 14:17:51 -665.204799 0.0709 FIRE: 2 14:17:51 -665.205476 0.0674 FIRE: 3 14:17:51 -665.206410 0.0624 FIRE: 4 14:17:51 -665.207514 0.0561 FIRE: 5 14:17:51 -665.208691 0.0485 FIRE: 6 14:17:51 -665.209798 0.0400 FIRE: 7 14:17:51 -665.210794 0.0308 FIRE: 8 14:17:51 -665.211743 0.0204 FIRE: 9 14:17:51 -665.212494 0.0144 FIRE: 10 14:17:51 -665.212976 0.0136 FIRE: 11 14:17:51 -665.213180 0.0121 FIRE: 12 14:17:51 -665.213200 0.0118 FIRE: 13 14:17:51 -665.213237 0.0113 FIRE: 14 14:17:51 -665.213290 0.0105 FIRE: 15 14:17:51 -665.213356 0.0098 FIRE: 16 14:17:51 -665.213429 0.0090 FIRE: 17 14:17:51 -665.213506 0.0080 FIRE: 18 14:17:51 -665.213582 0.0070 FIRE: 19 14:17:51 -665.213659 0.0058 FIRE: 20 14:17:51 -665.213731 0.0043 FIRE: 21 14:17:51 -665.213790 0.0030 FIRE: 22 14:17:51 -665.213828 0.0038 FIRE: 23 14:17:51 -665.213845 0.0059 FIRE: 24 14:17:51 -665.213849 0.0074 FIRE: 25 14:17:51 -665.213852 0.0073 FIRE: 26 14:17:51 -665.213856 0.0071 FIRE: 27 14:17:51 -665.213862 0.0068 FIRE: 28 14:17:51 -665.213870 0.0065 FIRE: 29 14:17:51 -665.213879 0.0060 FIRE: 30 14:17:51 -665.213889 0.0055 FIRE: 31 14:17:51 -665.213899 0.0050 FIRE: 32 14:17:51 -665.213910 0.0043 FIRE: 33 14:17:51 -665.213921 0.0034 FIRE: 34 14:17:51 -665.213932 0.0025 FIRE: 35 14:17:51 -665.213941 0.0015 FIRE: 36 14:17:51 -665.213947 0.0014 FIRE: 37 14:17:51 -665.213952 0.0016 FIRE: 38 14:17:51 -665.213956 0.0019 FIRE: 39 14:17:51 -665.213962 0.0021 FIRE: 40 14:17:51 -665.213969 0.0024 FIRE: 41 14:17:51 -665.213978 0.0022 FIRE: 42 14:17:52 -665.213942 0.0016 FIRE: 43 14:17:52 -665.213948 0.0007 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.531216 Iterations: 632 Function evaluations: 1165 Current VFE: -1.53121557174 Energy of Supercell: -667.414611447 Unrelaxed Cell Volume: 10169.4126779 Current Relaxed Cell Volume: 9960.71970541 Current Relaxation Volume: 208.692972455 Current Cell: [[ 1.91797906e+01 0.00000000e+00 0.00000000e+00] [-9.58989706e+00 1.66102195e+01 0.00000000e+00] [ 1.63633702e-04 6.37884399e-06 3.12659397e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:18:17 -667.400886 0.0430 FIRE: 1 14:18:17 -667.400990 0.0419 FIRE: 2 14:18:17 -667.401224 0.0398 FIRE: 3 14:18:17 -667.401544 0.0368 FIRE: 4 14:18:17 -667.401943 0.0330 FIRE: 5 14:18:17 -667.402372 0.0286 FIRE: 6 14:18:17 -667.402800 0.0238 FIRE: 7 14:18:17 -667.403143 0.0189 FIRE: 8 14:18:17 -667.403472 0.0141 FIRE: 9 14:18:17 -667.403881 0.0103 FIRE: 10 14:18:17 -667.404046 0.0091 FIRE: 11 14:18:17 -667.404289 0.0100 FIRE: 12 14:18:17 -667.404338 0.0108 FIRE: 13 14:18:17 -667.404359 0.0106 FIRE: 14 14:18:17 -667.404370 0.0103 FIRE: 15 14:18:17 -667.404390 0.0099 FIRE: 16 14:18:17 -667.404418 0.0093 FIRE: 17 14:18:17 -667.404453 0.0084 FIRE: 18 14:18:17 -667.404511 0.0074 FIRE: 19 14:18:17 -667.404585 0.0063 FIRE: 20 14:18:17 -667.404662 0.0052 FIRE: 21 14:18:17 -667.404746 0.0041 FIRE: 22 14:18:17 -667.404782 0.0028 FIRE: 23 14:18:17 -667.404749 0.0019 FIRE: 24 14:18:17 -667.404690 0.0017 FIRE: 25 14:18:17 -667.404605 0.0032 FIRE: 26 14:18:17 -667.404606 0.0031 FIRE: 27 14:18:17 -667.404607 0.0030 FIRE: 28 14:18:17 -667.404609 0.0029 FIRE: 29 14:18:17 -667.404611 0.0028 FIRE: 30 14:18:17 -667.404614 0.0026 FIRE: 31 14:18:17 -667.404617 0.0023 FIRE: 32 14:18:17 -667.404621 0.0021 FIRE: 33 14:18:17 -667.404624 0.0018 FIRE: 34 14:18:17 -667.404628 0.0014 FIRE: 35 14:18:17 -667.404632 0.0011 FIRE: 36 14:18:17 -667.404636 0.0007 Relaxation Completed. Steps: 36 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -1.53510431968 Energy of Supercell: -667.414611447 Unrelaxed Cell Volume: 10169.4126779 Current Relaxed Cell Volume: 9961.38906222 Current Relaxation Volume: 208.023615647 Current Cell: [[ 1.91804886e+01 0.00000000e+00 0.00000000e+00] [-9.59025257e+00 1.66108074e+01 0.00000000e+00] [ 1.50534750e-04 6.46992964e-06 3.12657963e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:18:41 -667.404775 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.535104 Iterations: 369 Function evaluations: 686 Step Time Energy fmax FIRE: 0 14:18:53 -667.404775 0.0007 FIRE: 1 14:18:53 -667.404764 0.0007 FIRE: 2 14:18:53 -667.404764 0.0007 FIRE: 3 14:18:53 -667.404761 0.0007 FIRE: 4 14:18:53 -667.404744 0.0007 FIRE: 5 14:18:53 -667.404730 0.0007 FIRE: 6 14:18:53 -667.404724 0.0007 FIRE: 7 14:18:53 -667.404707 0.0007 FIRE: 8 14:18:53 -667.404709 0.0006 FIRE: 9 14:18:53 -667.404711 0.0006 FIRE: 10 14:18:53 -667.404714 0.0006 FIRE: 11 14:18:53 -667.404672 0.0006 FIRE: 12 14:18:53 -667.404645 0.0006 FIRE: 13 14:18:53 -667.404610 0.0005 FIRE: 14 14:18:53 -667.404587 0.0005 FIRE: 15 14:18:53 -667.404564 0.0003 FIRE: 16 14:18:53 -667.404547 0.0001 FIRE: 17 14:18:53 -667.404384 0.0001 FIRE: 18 14:18:53 -667.404384 0.0001 FIRE: 19 14:18:53 -667.404384 0.0001 Optimization terminated successfully. Current function value: -1.534947 Iterations: 624 Function evaluations: 1186 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -1.53494731438 Vacancy Formation Energy (unrelaxed): 0.665226421882 Unrelaxed Cell Volume: 10169.4126779 Relaxed Cell Volume: 9961.38906222 Relaxation Volume: 208.023615647 Relaxed Cell Vector: [19.179947690866264, -9.589963297620468, 16.61033607586041, 0.00014902022132181293, 6.224001379479779e-06, 31.26394890952057] Unrelaxed Cell Vector: [19.044388497659998, -9.522194248829999, 16.492924238513716, 0.0, 0.0, 32.37659518374001] Relaxed Cell: [[ 1.91799477e+01 0.00000000e+00 0.00000000e+00] [-9.58996330e+00 1.66103361e+01 0.00000000e+00] [ 1.49020221e-04 6.22400138e-06 3.12639489e+01]] Unrelaxed Cell: [[19.0443885 0. 0. ] [-9.52219425 16.49292424 0. ] [ 0. 0. 32.37659518]] Supercell Size: 7 Unrelaxed Cell: [[ 22.21845325 0. 0. ] [-11.10922662 19.24174494 0. ] [ 0. 0. 37.77269438]] Unrelaxed Cell Vector: [22.21845324727, -11.109226623635, 19.24174494493267, 0.0, 0.0, 37.77269438103001] Unrelaxed Cell Energy: -1059.82968392 Energy of Unrelaxed Cell With Vacancy: -1059.82968392 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:19:12 -1057.619516 0.0726 FIRE: 1 14:19:12 -1057.619872 0.0709 FIRE: 2 14:19:12 -1057.620549 0.0674 FIRE: 3 14:19:12 -1057.621483 0.0624 FIRE: 4 14:19:12 -1057.622587 0.0561 FIRE: 5 14:19:12 -1057.623764 0.0485 FIRE: 6 14:19:12 -1057.624870 0.0400 FIRE: 7 14:19:12 -1057.625867 0.0308 FIRE: 8 14:19:12 -1057.626816 0.0204 FIRE: 9 14:19:12 -1057.627570 0.0146 FIRE: 10 14:19:12 -1057.628059 0.0139 FIRE: 11 14:19:12 -1057.628279 0.0121 FIRE: 12 14:19:12 -1057.628248 0.0189 FIRE: 13 14:19:12 -1057.628277 0.0185 FIRE: 14 14:19:12 -1057.628332 0.0177 FIRE: 15 14:19:12 -1057.628410 0.0165 FIRE: 16 14:19:12 -1057.628505 0.0150 FIRE: 17 14:19:12 -1057.628565 0.0132 FIRE: 18 14:19:12 -1057.628673 0.0112 FIRE: 19 14:19:12 -1057.628823 0.0089 FIRE: 20 14:19:12 -1057.628925 0.0062 FIRE: 21 14:19:12 -1057.629014 0.0034 FIRE: 22 14:19:12 -1057.629077 0.0029 FIRE: 23 14:19:12 -1057.629105 0.0038 FIRE: 24 14:19:12 -1057.629055 0.0067 FIRE: 25 14:19:12 -1057.629057 0.0066 FIRE: 26 14:19:12 -1057.629060 0.0064 FIRE: 27 14:19:12 -1057.629066 0.0062 FIRE: 28 14:19:12 -1057.629072 0.0059 FIRE: 29 14:19:12 -1057.629080 0.0055 FIRE: 30 14:19:12 -1057.629088 0.0050 FIRE: 31 14:19:12 -1057.629097 0.0046 FIRE: 32 14:19:12 -1057.629106 0.0039 FIRE: 33 14:19:12 -1057.629162 0.0032 FIRE: 34 14:19:12 -1057.629172 0.0024 FIRE: 35 14:19:12 -1057.629180 0.0015 FIRE: 36 14:19:12 -1057.629187 0.0012 FIRE: 37 14:19:12 -1057.629193 0.0015 FIRE: 38 14:19:12 -1057.629152 0.0016 FIRE: 39 14:19:12 -1057.629157 0.0018 FIRE: 40 14:19:12 -1057.629164 0.0021 FIRE: 41 14:19:12 -1057.629173 0.0020 FIRE: 42 14:19:12 -1057.629182 0.0015 FIRE: 43 14:19:12 -1057.629189 0.0007 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.814158 Iterations: 545 Function evaluations: 1016 Current VFE: -2.814158412 Energy of Supercell: -1059.82968392 Unrelaxed Cell Volume: 16148.6506875 Current Relaxed Cell Volume: 15827.2404073 Current Relaxation Volume: 321.410280231 Current Cell: [[ 2.23938289e+01 0.00000000e+00 0.00000000e+00] [-1.11858416e+01 1.93766417e+01 0.00000000e+00] [ 7.66907403e-06 1.56859972e-04 3.64752548e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:19:34 -1061.098901 0.0428 FIRE: 1 14:19:34 -1061.099034 0.0417 FIRE: 2 14:19:34 -1061.099283 0.0397 FIRE: 3 14:19:34 -1061.099653 0.0367 FIRE: 4 14:19:34 -1061.100096 0.0330 FIRE: 5 14:19:34 -1061.100558 0.0287 FIRE: 6 14:19:34 -1061.101017 0.0239 FIRE: 7 14:19:34 -1061.101455 0.0192 FIRE: 8 14:19:34 -1061.101864 0.0144 FIRE: 9 14:19:34 -1061.102189 0.0106 FIRE: 10 14:19:34 -1061.102448 0.0093 FIRE: 11 14:19:34 -1061.102608 0.0103 FIRE: 12 14:19:34 -1061.102641 0.0110 FIRE: 13 14:19:34 -1061.102635 0.0106 FIRE: 14 14:19:34 -1061.102649 0.0104 FIRE: 15 14:19:34 -1061.102665 0.0099 FIRE: 16 14:19:34 -1061.102696 0.0093 FIRE: 17 14:19:34 -1061.102738 0.0085 FIRE: 18 14:19:34 -1061.102746 0.0075 FIRE: 19 14:19:34 -1061.102770 0.0063 FIRE: 20 14:19:34 -1061.102797 0.0052 FIRE: 21 14:19:34 -1061.102840 0.0041 FIRE: 22 14:19:34 -1061.102875 0.0028 FIRE: 23 14:19:34 -1061.102914 0.0019 FIRE: 24 14:19:34 -1061.102970 0.0017 FIRE: 25 14:19:34 -1061.102996 0.0031 FIRE: 26 14:19:34 -1061.102997 0.0031 FIRE: 27 14:19:34 -1061.102998 0.0030 FIRE: 28 14:19:34 -1061.103000 0.0029 FIRE: 29 14:19:34 -1061.102999 0.0027 FIRE: 30 14:19:34 -1061.103002 0.0025 FIRE: 31 14:19:34 -1061.103001 0.0023 FIRE: 32 14:19:34 -1061.103001 0.0021 FIRE: 33 14:19:34 -1061.102997 0.0018 FIRE: 34 14:19:34 -1061.102998 0.0015 FIRE: 35 14:19:34 -1061.102998 0.0011 FIRE: 36 14:19:35 -1061.102984 0.0008 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.820024 Iterations: 313 Function evaluations: 604 Current VFE: -2.82002380069 Energy of Supercell: -1059.82968392 Unrelaxed Cell Volume: 16148.6506875 Current Relaxed Cell Volume: 15824.1911101 Current Relaxation Volume: 324.459577433 Current Cell: [[ 2.23836960e+01 0.00000000e+00 0.00000000e+00] [-1.11814219e+01 1.93819588e+01 0.00000000e+00] [ 7.74326036e-06 1.56426523e-04 3.64747275e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:19:48 -1061.104766 0.0012 FIRE: 1 14:19:48 -1061.104755 0.0012 FIRE: 2 14:19:48 -1061.104746 0.0012 FIRE: 3 14:19:48 -1061.104728 0.0011 FIRE: 4 14:19:48 -1061.104721 0.0011 FIRE: 5 14:19:48 -1061.104719 0.0010 FIRE: 6 14:19:48 -1061.104704 0.0010 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.820022 Iterations: 307 Function evaluations: 579 Current VFE: -2.82002196733 Energy of Supercell: -1059.82968392 Unrelaxed Cell Volume: 16148.6506875 Current Relaxed Cell Volume: 15824.2606872 Current Relaxation Volume: 324.390000344 Current Cell: [[ 2.23846213e+01 0.00000000e+00 0.00000000e+00] [-1.11802181e+01 1.93813581e+01 0.00000000e+00] [ 7.88609797e-06 1.56309302e-04 3.64745105e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 14:20:00 -1061.104765 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.820022 Iterations: 254 Function evaluations: 484 Step Time Energy fmax FIRE: 0 14:20:11 -1061.104765 0.0010 FIRE: 1 14:20:11 -1061.104755 0.0010 FIRE: 2 14:20:11 -1061.104754 0.0009 FIRE: 3 14:20:11 -1061.104744 0.0009 FIRE: 4 14:20:11 -1061.104723 0.0009 FIRE: 5 14:20:11 -1061.104677 0.0008 FIRE: 6 14:20:11 -1061.104625 0.0008 FIRE: 7 14:20:11 -1061.104531 0.0007 FIRE: 8 14:20:11 -1061.104301 0.0007 FIRE: 9 14:20:11 -1061.104020 0.0007 FIRE: 10 14:20:11 -1061.103557 0.0006 FIRE: 11 14:20:11 -1061.103488 0.0006 FIRE: 12 14:20:11 -1061.103425 0.0005 FIRE: 13 14:20:11 -1061.103324 0.0004 FIRE: 14 14:20:11 -1061.103272 0.0003 FIRE: 15 14:20:11 -1061.103273 0.0003 FIRE: 16 14:20:11 -1061.103277 0.0003 FIRE: 17 14:20:11 -1061.103281 0.0003 FIRE: 18 14:20:11 -1061.103281 0.0003 FIRE: 19 14:20:11 -1061.103278 0.0003 Optimization terminated successfully. Current function value: -2.819850 Iterations: 513 Function evaluations: 989 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -2.81984978034 Vacancy Formation Energy (unrelaxed): 0.665226421892 Unrelaxed Cell Volume: 16148.6506875 Relaxed Cell Volume: 15824.2606872 Relaxation Volume: 324.390000344 Relaxed Cell Vector: [22.384639723933507, -11.183804605306946, 19.37885271384545, 7.990570989748669e-06, 0.00015762645830304185, 36.47537622822888] Unrelaxed Cell Vector: [22.21845324727, -11.109226623635, 19.24174494493267, 0.0, 0.0, 37.77269438103001] Relaxed Cell: [[ 2.23846397e+01 0.00000000e+00 0.00000000e+00] [-1.11838046e+01 1.93788527e+01 0.00000000e+00] [ 7.99057099e-06 1.57626458e-04 3.64753762e+01]] Unrelaxed Cell: [[ 22.21845325 0. 0. ] [-11.10922662 19.24174494 0. ] [ 0. 0. 37.77269438]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.6652264218806181, 0.6652264218820392, 0.6652264218921573] Formation Energy By Size: [-0.6124104151283518, -1.5349473143763817, -2.8198497803432474] Relaxation Volume By Size: [122.45610800785107, 208.02361564707644, 324.3900003443905] [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: [0.66522642 0.66522642] Fitting Results: (array([ 6.65226422e-01, -4.21642291e-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: [-0.61241042 -1.53494731] Fitting Results: (array([ -2.80216833, 273.71973934]), 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: [122.45610801 208.02361565] Fitting Results: (array([ 325.56140087, -25388.16160724]), 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: [0.66522642 0.66522642] Fitting Results: (array([ 6.65226422e-01, -5.90253252e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-1.53494731 -2.81984978] Fitting Results: (array([ -5.00519571, 749.57365274]), 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: [208.02361565 324.39000034] Fitting Results: (array([ 522.3044814 , -67884.66700358]), 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: [0.66522642 0.66522642 0.66522642] Fitting Results: (array([ 6.65226422e-01, -2.01257865e-09]), array([2.4974111e-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: [-0.61241042 -1.53494731 -2.81984978] Fitting Results: (array([ -3.78978015, 411.84299615]), array([0.18824525]), 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: [122.45610801 208.02361565 324.39000034] Fitting Results: (array([ 413.76084614, -37723.36693665]), array([1501.35425438]), 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: [0.66522642 0.66522642 0.66522642] Fitting Results: (array([ 6.65226422e-01, -3.52985189e-08, 1.41898425e-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: [-0.61241042 -1.53494731 -2.81984978] Fitting Results: (array([-7.31482118e+00, 3.30170980e+03, -1.23195423e+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: [122.45610801 208.02361565 324.39000034] Fitting Results: (array([ 7.28567388e+02, -2.95805179e+05, 1.10020635e+06]), 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: [0.66522642 0.66522642 0.66522642] Fitting Results: (array([ 6.65226422e-01, -1.93122258e-08, 3.32646290e-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: [-0.61241042 -1.53494731 -2.81984978] Fitting Results: (array([-6.68106727e+00, 1.91378874e+03, -2.88801658e+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: [122.45610801 208.02361565 324.39000034] Fitting Results: (array([ 6.71969500e+02, -1.71855804e+05, 2.57916576e+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: [0.66522642 0.66522642 0.66522642] Fitting Results: (array([ 6.65226422e-01, -1.40359403e-08, 1.07796407e-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: [-0.61241042 -1.53494731 -2.81984978] Fitting Results: (array([-6.26839948e+00, 1.45570456e+03, -9.35882410e+04]), 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: [122.45610801 208.02361565 324.39000034] Fitting Results: (array([ 6.35115881e+02, -1.30946239e+05, 8.35797096e+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([0.6652264218839912, 0.6652264219093659]) list([0.665226421895367]) list([0.6652264219359686]) list([0.665226421928669]) list([0.665226421923916])] Formation Energy Fits By Size: [list([-2.802168329826972, -5.00519570671209]) list([-3.789780153477365]) list([-7.31482118247874]) list([-6.681067270871186]) list([-6.2683994778618075])] Relaxation Volume Fits By Size: [list([325.56140086579256, 522.3044814043892]) list([413.76084613825685]) list([728.5673884206597]) list([671.9695003592992]) list([635.1158807957859])] [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" 0.6652264219093659 "source-unit" "eV" "source-std-uncert-value" 0.0001721869880384495 } "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" 3.17406474961 "source-unit" "angstrom" } "host-b" { "source-value" 3.1740647496099994 "source-unit" "angstrom" } "host-c" { "source-value" 5.396099197290001 "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" 1.5449412302028942 "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" 3.17406474961 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1740647496099994 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.396099197290001 "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" -5.00519570671209 "source-unit" "eV" "source-std-uncert-value" 2.309625482185084 } "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" 3.17406474961 "source-unit" "angstrom" } "host-b" { "source-value" 3.1740647496099994 "source-unit" "angstrom" } "host-c" { "source-value" 5.396099197290001 "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" 1.5449412302028942 "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" 3.17406474961 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1740647496099994 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.396099197290001 "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" 522.3044814043892 "source-unit" "angstrom^3" "source-std-uncert-value" 206.26956241824269 } "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" 3.17406474961 "source-unit" "angstrom" } "host-b" { "source-value" 3.1740647496099994 "source-unit" "angstrom" } "host-c" { "source-value" 5.396099197290001 "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" ] } } ]