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: Ti hcp LennardJones612_UniversalShifted__MO_959249795837_002 [3.0969498192700002, 5.3266681734] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.4847491 0. 0. ] [-7.74237455 13.41018609 0. ] [ 0. 0. 26.63334087]] Unrelaxed Cell Vector: [15.48474909635, -7.742374548175, 13.410186088667231, 0.0, 0.0, 26.633340867] Unrelaxed Cell Energy: -2419.67216525 Energy of Unrelaxed Cell With Vacancy: -2419.67216525 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:26:45 -2400.314788 1.2079 FIRE: 1 03:26:45 -2400.390024 0.6452 FIRE: 2 03:26:45 -2400.426877 0.3315 FIRE: 3 03:26:45 -2400.431292 0.2852 FIRE: 4 03:26:45 -2400.437610 0.1999 FIRE: 5 03:26:45 -2400.442573 0.1280 FIRE: 6 03:26:45 -2400.444643 0.1488 FIRE: 7 03:26:45 -2400.445173 0.1926 FIRE: 8 03:26:45 -2400.445535 0.1848 FIRE: 9 03:26:45 -2400.446202 0.1697 FIRE: 10 03:26:45 -2400.447071 0.1480 FIRE: 11 03:26:45 -2400.448013 0.1206 FIRE: 12 03:26:45 -2400.448898 0.0891 FIRE: 13 03:26:45 -2400.449628 0.0806 FIRE: 14 03:26:45 -2400.450160 0.0735 FIRE: 15 03:26:45 -2400.450554 0.0654 FIRE: 16 03:26:45 -2400.450882 0.0708 FIRE: 17 03:26:45 -2400.451282 0.0822 FIRE: 18 03:26:45 -2400.451891 0.0798 FIRE: 19 03:26:45 -2400.452745 0.0681 FIRE: 20 03:26:46 -2400.453704 0.0477 FIRE: 21 03:26:46 -2400.454464 0.0318 FIRE: 22 03:26:46 -2400.454804 0.0477 FIRE: 23 03:26:46 -2400.454898 0.0583 FIRE: 24 03:26:46 -2400.454954 0.0545 FIRE: 25 03:26:46 -2400.455053 0.0472 FIRE: 26 03:26:46 -2400.455173 0.0368 FIRE: 27 03:26:46 -2400.455288 0.0243 FIRE: 28 03:26:46 -2400.455374 0.0137 FIRE: 29 03:26:46 -2400.455419 0.0122 FIRE: 30 03:26:46 -2400.455430 0.0176 FIRE: 31 03:26:46 -2400.455432 0.0174 FIRE: 32 03:26:46 -2400.455435 0.0169 FIRE: 33 03:26:46 -2400.455440 0.0162 FIRE: 34 03:26:46 -2400.455446 0.0153 FIRE: 35 03:26:46 -2400.455453 0.0142 FIRE: 36 03:26:46 -2400.455460 0.0129 FIRE: 37 03:26:46 -2400.455469 0.0114 FIRE: 38 03:26:46 -2400.455478 0.0097 FIRE: 39 03:26:46 -2400.455489 0.0090 FIRE: 40 03:26:46 -2400.455500 0.0086 FIRE: 41 03:26:46 -2400.455512 0.0081 FIRE: 42 03:26:46 -2400.455524 0.0075 FIRE: 43 03:26:46 -2400.455537 0.0068 FIRE: 44 03:26:46 -2400.455551 0.0071 FIRE: 45 03:26:46 -2400.455567 0.0074 FIRE: 46 03:26:46 -2400.455586 0.0064 FIRE: 47 03:26:46 -2400.455605 0.0048 FIRE: 48 03:26:46 -2400.455623 0.0033 FIRE: 49 03:26:46 -2400.455637 0.0041 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -27.404622 Iterations: 222 Function evaluations: 445 Current VFE: -27.4046216528 Energy of Supercell: -2419.67216525 Unrelaxed Cell Volume: 5530.50290332 Current Relaxed Cell Volume: 5328.63084691 Current Relaxation Volume: 201.872056411 Current Cell: [[ 1.55598277e+01 0.00000000e+00 0.00000000e+00] [-7.77991373e+00 1.34752060e+01 0.00000000e+00] [ 6.94353882e-05 1.08194790e-04 2.54141412e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:26:57 -2437.398098 1.0428 FIRE: 1 03:26:57 -2437.454089 0.5873 FIRE: 2 03:26:57 -2437.490666 0.2776 FIRE: 3 03:26:57 -2437.493286 0.4944 FIRE: 4 03:26:57 -2437.498596 0.4147 FIRE: 5 03:26:57 -2437.506393 0.2709 FIRE: 6 03:26:57 -2437.512809 0.1327 FIRE: 7 03:26:57 -2437.515402 0.0898 FIRE: 8 03:26:57 -2437.514865 0.2126 FIRE: 9 03:26:57 -2437.515135 0.2038 FIRE: 10 03:26:57 -2437.515634 0.1866 FIRE: 11 03:26:57 -2437.516283 0.1620 FIRE: 12 03:26:57 -2437.516984 0.1314 FIRE: 13 03:26:57 -2437.517636 0.0968 FIRE: 14 03:26:57 -2437.518159 0.0618 FIRE: 15 03:26:57 -2437.518509 0.0354 FIRE: 16 03:26:57 -2437.518709 0.0402 FIRE: 17 03:26:57 -2437.518796 0.0615 FIRE: 18 03:26:57 -2437.518813 0.0603 FIRE: 19 03:26:57 -2437.518844 0.0580 FIRE: 20 03:26:57 -2437.518889 0.0546 FIRE: 21 03:26:57 -2437.518945 0.0502 FIRE: 22 03:26:57 -2437.519011 0.0450 FIRE: 23 03:26:57 -2437.519081 0.0390 FIRE: 24 03:26:57 -2437.519155 0.0359 FIRE: 25 03:26:57 -2437.519235 0.0344 FIRE: 26 03:26:57 -2437.519321 0.0325 FIRE: 27 03:26:57 -2437.519406 0.0300 FIRE: 28 03:26:57 -2437.519490 0.0269 FIRE: 29 03:26:57 -2437.519571 0.0231 FIRE: 30 03:26:57 -2437.519653 0.0293 FIRE: 31 03:26:57 -2437.519744 0.0336 FIRE: 32 03:26:57 -2437.519850 0.0337 FIRE: 33 03:26:57 -2437.519969 0.0288 FIRE: 34 03:26:57 -2437.520086 0.0192 FIRE: 35 03:26:57 -2437.520171 0.0091 FIRE: 36 03:26:57 -2437.520201 0.0130 FIRE: 37 03:26:57 -2437.520202 0.0124 FIRE: 38 03:26:57 -2437.520205 0.0111 FIRE: 39 03:26:57 -2437.520208 0.0092 FIRE: 40 03:26:57 -2437.520212 0.0068 FIRE: 41 03:26:57 -2437.520215 0.0042 FIRE: 42 03:26:57 -2437.520217 0.0015 FIRE: 43 03:26:57 -2437.520217 0.0015 FIRE: 44 03:26:57 -2437.520217 0.0040 FIRE: 45 03:26:57 -2437.520217 0.0039 FIRE: 46 03:26:57 -2437.520217 0.0038 FIRE: 47 03:26:57 -2437.520217 0.0036 FIRE: 48 03:26:57 -2437.520218 0.0034 FIRE: 49 03:26:57 -2437.520218 0.0032 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -27.527177 Iterations: 188 Function evaluations: 400 Current VFE: -27.5271773096 Energy of Supercell: -2419.67216525 Unrelaxed Cell Volume: 5530.50290332 Current Relaxed Cell Volume: 5328.13229749 Current Relaxation Volume: 202.37060583 Current Cell: [[ 1.55602861e+01 0.00000000e+00 0.00000000e+00] [-7.78014299e+00 1.34756029e+01 0.00000000e+00] [ 7.10970742e-05 1.08329338e-04 2.54102663e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:27:09 -2437.520654 0.0064 FIRE: 1 03:27:09 -2437.520657 0.0026 FIRE: 2 03:27:09 -2437.520658 0.0039 FIRE: 3 03:27:09 -2437.520658 0.0030 FIRE: 4 03:27:09 -2437.520659 0.0016 FIRE: 5 03:27:09 -2437.520659 0.0011 FIRE: 6 03:27:09 -2437.520659 0.0019 FIRE: 7 03:27:09 -2437.520660 0.0025 FIRE: 8 03:27:09 -2437.520660 0.0024 FIRE: 9 03:27:09 -2437.520661 0.0015 FIRE: 10 03:27:09 -2437.520661 0.0004 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: -27.527184 Iterations: 322 Function evaluations: 604 Current VFE: -27.5271843583 Energy of Supercell: -2419.67216525 Unrelaxed Cell Volume: 5530.50290332 Current Relaxed Cell Volume: 5328.13093606 Current Relaxation Volume: 202.37196726 Current Cell: [[ 1.55602897e+01 0.00000000e+00 0.00000000e+00] [-7.78014453e+00 1.34756063e+01 0.00000000e+00] [ 1.48265801e-06 1.78850539e-06 2.54102475e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 03:27:26 -2437.520661 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -27.527184 Iterations: 151 Function evaluations: 334 Step Time Energy fmax FIRE: 0 03:27:35 -2437.520661 0.0004 FIRE: 1 03:27:35 -2437.520661 0.0002 FIRE: 2 03:27:35 -2437.520661 0.0004 FIRE: 3 03:27:35 -2437.520661 0.0004 FIRE: 4 03:27:35 -2437.520661 0.0002 FIRE: 5 03:27:35 -2437.520661 0.0002 FIRE: 6 03:27:35 -2437.520661 0.0002 FIRE: 7 03:27:35 -2437.520661 0.0001 FIRE: 8 03:27:35 -2437.520661 0.0001 FIRE: 9 03:27:35 -2437.520661 0.0001 FIRE: 10 03:27:35 -2437.520661 0.0001 FIRE: 11 03:27:35 -2437.520661 0.0001 FIRE: 12 03:27:35 -2437.520661 0.0001 FIRE: 13 03:27:35 -2437.520661 0.0001 FIRE: 14 03:27:35 -2437.520661 0.0000 FIRE: 15 03:27:35 -2437.520661 0.0000 FIRE: 16 03:27:35 -2437.520661 0.0000 FIRE: 17 03:27:35 -2437.520661 0.0000 FIRE: 18 03:27:35 -2437.520661 0.0000 FIRE: 19 03:27:35 -2437.520661 0.0000 Optimization terminated successfully. Current function value: -27.527185 Iterations: 223 Function evaluations: 484 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -27.5271845327 Vacancy Formation Energy (unrelaxed): 9.67868866099 Unrelaxed Cell Volume: 5530.50290332 Relaxed Cell Volume: 5328.13093606 Relaxation Volume: 202.37196726 Relaxed Cell Vector: [15.560289313202038, -7.780144544271314, 13.475606104872291, 1.5175161127702152e-06, 1.8152164728107256e-06, 25.41024642737548] Unrelaxed Cell Vector: [15.48474909635, -7.742374548175, 13.410186088667231, 0.0, 0.0, 26.633340867] Relaxed Cell: [[ 1.55602893e+01 0.00000000e+00 0.00000000e+00] [-7.78014454e+00 1.34756061e+01 0.00000000e+00] [ 1.51751611e-06 1.81521647e-06 2.54102464e+01]] Unrelaxed Cell: [[15.4847491 0. 0. ] [-7.74237455 13.41018609 0. ] [ 0. 0. 26.63334087]] Supercell Size: 6 Unrelaxed Cell: [[18.58169892 0. 0. ] [-9.29084946 16.09222331 0. ] [ 0. 0. 31.96000904]] Unrelaxed Cell Vector: [18.581698915620002, -9.290849457810001, 16.092223306400676, 0.0, 0.0, 31.9600090404] Unrelaxed Cell Energy: -4181.19350155 Energy of Unrelaxed Cell With Vacancy: -4181.19350155 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:27:48 -4161.836124 1.2079 FIRE: 1 03:27:48 -4161.911401 0.6447 FIRE: 2 03:27:48 -4161.948224 0.3369 FIRE: 3 03:27:48 -4161.952844 0.2893 FIRE: 4 03:27:48 -4161.959653 0.2020 FIRE: 5 03:27:48 -4161.965439 0.1280 FIRE: 6 03:27:48 -4161.968520 0.1567 FIRE: 7 03:27:48 -4161.969906 0.2076 FIRE: 8 03:27:48 -4161.971516 0.2079 FIRE: 9 03:27:48 -4161.973946 0.1596 FIRE: 10 03:27:48 -4161.976524 0.0929 FIRE: 11 03:27:48 -4161.977480 0.0955 FIRE: 12 03:27:48 -4161.977648 0.0901 FIRE: 13 03:27:48 -4161.977956 0.0796 FIRE: 14 03:27:48 -4161.978353 0.0650 FIRE: 15 03:27:48 -4161.978780 0.0472 FIRE: 16 03:27:48 -4161.979188 0.0378 FIRE: 17 03:27:48 -4161.979544 0.0402 FIRE: 18 03:27:48 -4161.979845 0.0410 FIRE: 19 03:27:48 -4161.980131 0.0381 FIRE: 20 03:27:48 -4161.980412 0.0313 FIRE: 21 03:27:48 -4161.980684 0.0317 FIRE: 22 03:27:48 -4161.980911 0.0242 FIRE: 23 03:27:48 -4161.981052 0.0321 FIRE: 24 03:27:48 -4161.981135 0.0453 FIRE: 25 03:27:48 -4161.981260 0.0462 FIRE: 26 03:27:48 -4161.981477 0.0335 FIRE: 27 03:27:48 -4161.981703 0.0367 FIRE: 28 03:27:48 -4161.981840 0.0280 FIRE: 29 03:27:48 -4161.981878 0.0184 FIRE: 30 03:27:48 -4161.981895 0.0160 FIRE: 31 03:27:48 -4161.981921 0.0120 FIRE: 32 03:27:48 -4161.981948 0.0109 FIRE: 33 03:27:48 -4161.981968 0.0096 FIRE: 34 03:27:48 -4161.981979 0.0080 FIRE: 35 03:27:48 -4161.981988 0.0091 FIRE: 36 03:27:48 -4161.981999 0.0085 FIRE: 37 03:27:48 -4161.982012 0.0065 FIRE: 38 03:27:48 -4161.982022 0.0033 FIRE: 39 03:27:48 -4161.982026 0.0059 FIRE: 40 03:27:48 -4161.982027 0.0056 FIRE: 41 03:27:48 -4161.982029 0.0051 FIRE: 42 03:27:48 -4161.982031 0.0043 FIRE: 43 03:27:48 -4161.982034 0.0033 FIRE: 44 03:27:48 -4161.982037 0.0031 FIRE: 45 03:27:48 -4161.982039 0.0030 FIRE: 46 03:27:48 -4161.982041 0.0027 FIRE: 47 03:27:48 -4161.982043 0.0025 FIRE: 48 03:27:48 -4161.982044 0.0022 FIRE: 49 03:27:48 -4161.982046 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -54.609011 Iterations: 224 Function evaluations: 467 Current VFE: -54.6090108301 Energy of Supercell: -4181.19350155 Unrelaxed Cell Volume: 9556.70901693 Current Relaxed Cell Volume: 9208.08547106 Current Relaxation Volume: 348.623545872 Current Cell: [[ 1.86723661e+01 0.00000000e+00 0.00000000e+00] [-9.33618273e+00 1.61707429e+01 0.00000000e+00] [ 1.13973517e-04 6.32550145e-05 3.04957991e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:28:09 -4226.123824 1.0490 FIRE: 1 03:28:09 -4226.181047 0.5937 FIRE: 2 03:28:09 -4226.219767 0.2752 FIRE: 3 03:28:09 -4226.224140 0.4903 FIRE: 4 03:28:09 -4226.229414 0.4108 FIRE: 5 03:28:09 -4226.237159 0.2673 FIRE: 6 03:28:09 -4226.243545 0.1345 FIRE: 7 03:28:09 -4226.246192 0.0918 FIRE: 8 03:28:09 -4226.245860 0.2148 FIRE: 9 03:28:09 -4226.246148 0.2059 FIRE: 10 03:28:09 -4226.246681 0.1886 FIRE: 11 03:28:09 -4226.247380 0.1637 FIRE: 12 03:28:09 -4226.248143 0.1329 FIRE: 13 03:28:09 -4226.248871 0.0981 FIRE: 14 03:28:09 -4226.249478 0.0632 FIRE: 15 03:28:09 -4226.249924 0.0374 FIRE: 16 03:28:09 -4226.250243 0.0420 FIRE: 17 03:28:09 -4226.250470 0.0632 FIRE: 18 03:28:09 -4226.250702 0.0808 FIRE: 19 03:28:09 -4226.251047 0.0860 FIRE: 20 03:28:09 -4226.251557 0.0756 FIRE: 21 03:28:09 -4226.252172 0.0583 FIRE: 22 03:28:09 -4226.252717 0.0426 FIRE: 23 03:28:09 -4226.253007 0.0296 FIRE: 24 03:28:09 -4226.253020 0.0492 FIRE: 25 03:28:09 -4226.253050 0.0460 FIRE: 26 03:28:09 -4226.253102 0.0397 FIRE: 27 03:28:09 -4226.253165 0.0309 FIRE: 28 03:28:09 -4226.253222 0.0202 FIRE: 29 03:28:09 -4226.253262 0.0083 FIRE: 30 03:28:09 -4226.253275 0.0038 FIRE: 31 03:28:09 -4226.253276 0.0037 FIRE: 32 03:28:09 -4226.253276 0.0036 FIRE: 33 03:28:09 -4226.253277 0.0034 FIRE: 34 03:28:09 -4226.253278 0.0031 FIRE: 35 03:28:09 -4226.253279 0.0027 FIRE: 36 03:28:09 -4226.253280 0.0024 FIRE: 37 03:28:09 -4226.253281 0.0022 FIRE: 38 03:28:09 -4226.253283 0.0021 FIRE: 39 03:28:09 -4226.253285 0.0021 FIRE: 40 03:28:09 -4226.253286 0.0021 FIRE: 41 03:28:10 -4226.253288 0.0020 FIRE: 42 03:28:10 -4226.253291 0.0019 FIRE: 43 03:28:10 -4226.253293 0.0019 FIRE: 44 03:28:10 -4226.253296 0.0021 FIRE: 45 03:28:10 -4226.253298 0.0020 FIRE: 46 03:28:10 -4226.253301 0.0015 FIRE: 47 03:28:10 -4226.253304 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: -54.738767 Iterations: 190 Function evaluations: 400 Current VFE: -54.7387666214 Energy of Supercell: -4181.19350155 Unrelaxed Cell Volume: 9556.70901693 Current Relaxed Cell Volume: 9207.57657659 Current Relaxation Volume: 349.132440338 Current Cell: [[ 1.86727095e+01 0.00000000e+00 0.00000000e+00] [-9.33635502e+00 1.61710406e+01 0.00000000e+00] [ 1.15537977e-04 6.37413627e-05 3.04929913e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:28:26 -4226.253580 0.0025 FIRE: 1 03:28:26 -4226.253581 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -54.738768 Iterations: 293 Function evaluations: 552 Current VFE: -54.7387681052 Energy of Supercell: -4181.19350155 Unrelaxed Cell Volume: 9556.70901693 Current Relaxed Cell Volume: 9207.57642096 Current Relaxation Volume: 349.132595977 Current Cell: [[ 1.86727098e+01 0.00000000e+00 0.00000000e+00] [-9.33635498e+00 1.61710410e+01 0.00000000e+00] [ 1.08858039e-06 9.77238702e-08 3.04929896e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 03:28:48 -4226.253581 0.0010 FIRE: 1 03:28:48 -4226.253582 0.0007 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -54.738769 Iterations: 154 Function evaluations: 349 Current VFE: -54.7387689374 Energy of Supercell: -4181.19350155 Unrelaxed Cell Volume: 9556.70901693 Current Relaxed Cell Volume: 9207.57637513 Current Relaxation Volume: 349.132641807 Current Cell: [[ 1.86727096e+01 0.00000000e+00 0.00000000e+00] [-9.33635519e+00 1.61710414e+01 0.00000000e+00] [ 1.10454627e-06 9.96070890e-08 3.04929890e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 03:29:04 -4226.253582 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -54.738769 Iterations: 148 Function evaluations: 343 Step Time Energy fmax FIRE: 0 03:29:20 -4226.253582 0.0007 FIRE: 1 03:29:20 -4226.253582 0.0006 FIRE: 2 03:29:20 -4226.253584 0.0005 FIRE: 3 03:29:20 -4226.253585 0.0004 FIRE: 4 03:29:20 -4226.253586 0.0003 FIRE: 5 03:29:20 -4226.253586 0.0002 FIRE: 6 03:29:20 -4226.253586 0.0001 FIRE: 7 03:29:20 -4226.253586 0.0001 FIRE: 8 03:29:20 -4226.253586 0.0001 FIRE: 9 03:29:20 -4226.253586 0.0001 FIRE: 10 03:29:20 -4226.253587 0.0001 FIRE: 11 03:29:20 -4226.253587 0.0001 FIRE: 12 03:29:20 -4226.253587 0.0001 FIRE: 13 03:29:20 -4226.253587 0.0001 FIRE: 14 03:29:20 -4226.253587 0.0001 FIRE: 15 03:29:20 -4226.253587 0.0000 FIRE: 16 03:29:20 -4226.253587 0.0000 FIRE: 17 03:29:20 -4226.253587 0.0000 FIRE: 18 03:29:20 -4226.253587 0.0000 FIRE: 19 03:29:20 -4226.253587 0.0000 Optimization terminated successfully. Current function value: -54.738774 Iterations: 222 Function evaluations: 489 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -54.7387736848 Vacancy Formation Energy (unrelaxed): 9.67868866097 Unrelaxed Cell Volume: 9556.70901693 Relaxed Cell Volume: 9207.57637513 Relaxation Volume: 349.132641807 Relaxed Cell Vector: [18.672710602173673, -9.336355289787548, 16.171040921893805, 1.106794432228097e-06, 1.0096533040599503e-07, 30.49298469684063] Unrelaxed Cell Vector: [18.581698915620002, -9.290849457810001, 16.092223306400676, 0.0, 0.0, 31.9600090404] Relaxed Cell: [[ 1.86727106e+01 0.00000000e+00 0.00000000e+00] [-9.33635529e+00 1.61710409e+01 0.00000000e+00] [ 1.10679443e-06 1.00965330e-07 3.04929847e+01]] Unrelaxed Cell: [[18.58169892 0. 0. ] [-9.29084946 16.09222331 0. ] [ 0. 0. 31.96000904]] Supercell Size: 7 Unrelaxed Cell: [[ 21.67864873 0. 0. ] [-10.83932437 18.77426052 0. ] [ 0. 0. 37.28667721]] Unrelaxed Cell Vector: [21.67864873489, -10.839324367445, 18.774260524134124, 0.0, 0.0, 37.2866772138] Unrelaxed Cell Energy: -6639.58042144 Energy of Unrelaxed Cell With Vacancy: -6639.58042144 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:29:43 -6620.223044 1.2079 FIRE: 1 03:29:43 -6620.298328 0.6447 FIRE: 2 03:29:43 -6620.335171 0.3347 FIRE: 3 03:29:43 -6620.339792 0.2880 FIRE: 4 03:29:43 -6620.346632 0.2030 FIRE: 5 03:29:43 -6620.352539 0.1280 FIRE: 6 03:29:43 -6620.355901 0.1563 FIRE: 7 03:29:43 -6620.357732 0.2082 FIRE: 8 03:29:43 -6620.359861 0.2102 FIRE: 9 03:29:43 -6620.362750 0.1636 FIRE: 10 03:29:43 -6620.365590 0.0693 FIRE: 11 03:29:43 -6620.366456 0.0740 FIRE: 12 03:29:43 -6620.366616 0.0702 FIRE: 13 03:29:43 -6620.366908 0.0629 FIRE: 14 03:29:43 -6620.367281 0.0526 FIRE: 15 03:29:43 -6620.367681 0.0399 FIRE: 16 03:29:43 -6620.368058 0.0341 FIRE: 17 03:29:43 -6620.368386 0.0320 FIRE: 18 03:29:43 -6620.368665 0.0362 FIRE: 19 03:29:43 -6620.368939 0.0388 FIRE: 20 03:29:43 -6620.369223 0.0350 FIRE: 21 03:29:43 -6620.369517 0.0237 FIRE: 22 03:29:43 -6620.369787 0.0194 FIRE: 23 03:29:43 -6620.369987 0.0214 FIRE: 24 03:29:43 -6620.370135 0.0343 FIRE: 25 03:29:43 -6620.370322 0.0413 FIRE: 26 03:29:43 -6620.370593 0.0365 FIRE: 27 03:29:43 -6620.370875 0.0304 FIRE: 28 03:29:43 -6620.371083 0.0304 FIRE: 29 03:29:43 -6620.371216 0.0169 FIRE: 30 03:29:43 -6620.371234 0.0141 FIRE: 31 03:29:43 -6620.371263 0.0091 FIRE: 32 03:29:43 -6620.371293 0.0059 FIRE: 33 03:29:43 -6620.371314 0.0050 FIRE: 34 03:29:43 -6620.371327 0.0096 FIRE: 35 03:29:43 -6620.371336 0.0123 FIRE: 36 03:29:43 -6620.371345 0.0120 FIRE: 37 03:29:43 -6620.371357 0.0086 FIRE: 38 03:29:43 -6620.371365 0.0033 FIRE: 39 03:29:43 -6620.371364 0.0047 FIRE: 40 03:29:43 -6620.371365 0.0044 FIRE: 41 03:29:43 -6620.371367 0.0038 FIRE: 42 03:29:43 -6620.371369 0.0032 FIRE: 43 03:29:43 -6620.371372 0.0028 FIRE: 44 03:29:44 -6620.371375 0.0022 FIRE: 45 03:29:44 -6620.371377 0.0019 FIRE: 46 03:29:44 -6620.371380 0.0018 FIRE: 47 03:29:44 -6620.371382 0.0017 FIRE: 48 03:29:44 -6620.371384 0.0020 FIRE: 49 03:29:44 -6620.371385 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -92.583640 Iterations: 238 Function evaluations: 482 Current VFE: -92.5836399283 Energy of Supercell: -6639.58042144 Unrelaxed Cell Volume: 15175.6999667 Current Relaxed Cell Volume: 14622.2577767 Current Relaxation Volume: 553.442190029 Current Cell: [[ 2.17847915e+01 0.00000000e+00 0.00000000e+00] [-1.08923953e+01 1.88661829e+01 0.00000000e+00] [ 1.15566584e-04 6.17808415e-05 3.55776278e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:30:07 -6722.485373 1.0477 FIRE: 1 03:30:07 -6722.542562 0.5926 FIRE: 2 03:30:07 -6722.581390 0.2750 FIRE: 3 03:30:07 -6722.585984 0.4897 FIRE: 4 03:30:07 -6722.591240 0.4102 FIRE: 5 03:30:07 -6722.598947 0.2666 FIRE: 6 03:30:07 -6722.605277 0.1341 FIRE: 7 03:30:07 -6722.607851 0.0926 FIRE: 8 03:30:07 -6722.607447 0.2154 FIRE: 9 03:30:07 -6722.607735 0.2065 FIRE: 10 03:30:07 -6722.608270 0.1891 FIRE: 11 03:30:07 -6722.608970 0.1643 FIRE: 12 03:30:07 -6722.609738 0.1333 FIRE: 13 03:30:07 -6722.610470 0.0985 FIRE: 14 03:30:07 -6722.611085 0.0635 FIRE: 15 03:30:07 -6722.611540 0.0374 FIRE: 16 03:30:08 -6722.611872 0.0415 FIRE: 17 03:30:08 -6722.612117 0.0631 FIRE: 18 03:30:08 -6722.612374 0.0810 FIRE: 19 03:30:08 -6722.612755 0.0865 FIRE: 20 03:30:08 -6722.613317 0.0764 FIRE: 21 03:30:08 -6722.614010 0.0582 FIRE: 22 03:30:08 -6722.614664 0.0430 FIRE: 23 03:30:08 -6722.615095 0.0280 FIRE: 24 03:30:08 -6722.615270 0.0483 FIRE: 25 03:30:08 -6722.615302 0.0451 FIRE: 26 03:30:08 -6722.615358 0.0390 FIRE: 27 03:30:08 -6722.615427 0.0303 FIRE: 28 03:30:08 -6722.615492 0.0198 FIRE: 29 03:30:08 -6722.615542 0.0083 FIRE: 30 03:30:08 -6722.615568 0.0050 FIRE: 31 03:30:08 -6722.615575 0.0130 FIRE: 32 03:30:08 -6722.615576 0.0128 FIRE: 33 03:30:08 -6722.615578 0.0123 FIRE: 34 03:30:08 -6722.615581 0.0116 FIRE: 35 03:30:08 -6722.615585 0.0108 FIRE: 36 03:30:08 -6722.615589 0.0097 FIRE: 37 03:30:08 -6722.615594 0.0085 FIRE: 38 03:30:08 -6722.615599 0.0071 FIRE: 39 03:30:08 -6722.615605 0.0055 FIRE: 40 03:30:08 -6722.615611 0.0037 FIRE: 41 03:30:08 -6722.615618 0.0034 FIRE: 42 03:30:08 -6722.615626 0.0033 FIRE: 43 03:30:08 -6722.615634 0.0034 FIRE: 44 03:30:08 -6722.615644 0.0044 FIRE: 45 03:30:08 -6722.615654 0.0057 FIRE: 46 03:30:08 -6722.615667 0.0061 FIRE: 47 03:30:08 -6722.615681 0.0055 FIRE: 48 03:30:08 -6722.615697 0.0039 FIRE: 49 03:30:08 -6722.615713 0.0024 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -92.714170 Iterations: 197 Function evaluations: 411 Current VFE: -92.7141695165 Energy of Supercell: -6639.58042144 Unrelaxed Cell Volume: 15175.6999667 Current Relaxed Cell Volume: 14621.7544588 Current Relaxation Volume: 553.945507898 Current Cell: [[ 2.17850515e+01 0.00000000e+00 0.00000000e+00] [-1.08925266e+01 1.88664082e+01 0.00000000e+00] [ 1.17756644e-04 6.23629092e-05 3.55755538e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:30:25 -6722.615902 0.0026 FIRE: 1 03:30:25 -6722.615906 0.0018 FIRE: 2 03:30:25 -6722.615912 0.0019 FIRE: 3 03:30:25 -6722.615920 0.0017 FIRE: 4 03:30:25 -6722.615927 0.0013 FIRE: 5 03:30:25 -6722.615932 0.0014 FIRE: 6 03:30:25 -6722.615935 0.0003 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -92.714203 Iterations: 228 Function evaluations: 468 Current VFE: -92.7142028304 Energy of Supercell: -6639.58042144 Unrelaxed Cell Volume: 15175.6999667 Current Relaxed Cell Volume: 14621.752688 Current Relaxation Volume: 553.947278725 Current Cell: [[ 2.17850535e+01 0.00000000e+00 0.00000000e+00] [-1.08925267e+01 1.88664094e+01 0.00000000e+00] [ 3.43193139e-07 1.05127406e-06 3.55755439e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 03:30:52 -6722.615936 0.0003 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -92.714203 Iterations: 142 Function evaluations: 327 Step Time Energy fmax FIRE: 0 03:31:11 -6722.615936 0.0003 FIRE: 1 03:31:11 -6722.615936 0.0003 FIRE: 2 03:31:11 -6722.615936 0.0002 FIRE: 3 03:31:11 -6722.615936 0.0002 FIRE: 4 03:31:11 -6722.615936 0.0003 FIRE: 5 03:31:11 -6722.615936 0.0002 FIRE: 6 03:31:11 -6722.615936 0.0002 FIRE: 7 03:31:11 -6722.615936 0.0002 FIRE: 8 03:31:11 -6722.615936 0.0002 FIRE: 9 03:31:11 -6722.615936 0.0002 FIRE: 10 03:31:11 -6722.615936 0.0001 FIRE: 11 03:31:11 -6722.615936 0.0001 FIRE: 12 03:31:11 -6722.615936 0.0001 FIRE: 13 03:31:11 -6722.615936 0.0001 FIRE: 14 03:31:11 -6722.615936 0.0001 FIRE: 15 03:31:11 -6722.615936 0.0001 FIRE: 16 03:31:11 -6722.615936 0.0001 FIRE: 17 03:31:11 -6722.615936 0.0001 FIRE: 18 03:31:11 -6722.615936 0.0001 FIRE: 19 03:31:11 -6722.615936 0.0000 Optimization terminated successfully. Current function value: -92.714203 Iterations: 194 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -92.7142033737 Vacancy Formation Energy (unrelaxed): 9.67868866098 Unrelaxed Cell Volume: 15175.6999667 Relaxed Cell Volume: 14621.752688 Relaxation Volume: 553.947278725 Relaxed Cell Vector: [21.785053091934678, -10.892526565912675, 18.866409541600852, 3.460530351431419e-07, 1.0600346910842956e-06, 35.57554403172195] Unrelaxed Cell Vector: [21.67864873489, -10.839324367445, 18.774260524134124, 0.0, 0.0, 37.2866772138] Relaxed Cell: [[ 2.17850531e+01 0.00000000e+00 0.00000000e+00] [-1.08925266e+01 1.88664095e+01 0.00000000e+00] [ 3.46053035e-07 1.06003469e-06 3.55755440e+01]] Unrelaxed Cell: [[ 21.67864873 0. 0. ] [-10.83932437 18.77426052 0. ] [ 0. 0. 37.28667721]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [9.67868866099252, 9.678688660967964, 9.678688660980697] Formation Energy By Size: [-27.527184532668343, -54.73877368484045, -92.71420337368909] Relaxation Volume By Size: [202.37196725958984, 349.1326418066219, 553.9472787250725] [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: [9.67868866 9.67868866] Fitting Results: (array([9.67868866e+00, 7.28517381e-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: [-27.52718453 -54.73877368] Fitting Results: (array([ -92.11733021, 8073.76820999]), 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: [202.37196726 349.13264181] Fitting Results: (array([ 550.72697498, -43544.3759645 ]), 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: [9.67868866 9.67868866] Fitting Results: (array([ 9.67868866e+00, -7.42721450e-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: [-54.73877368 -92.71420337] Fitting Results: (array([ -157.30233576, 22153.72940777]), 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: [349.13264181 553.94727873] Fitting Results: (array([ 902.29343285, -119482.73086625]), 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: [9.67868866 9.67868866 9.67868866] Fitting Results: (array([9.67868866e+00, 3.01497604e-09]), array([1.79983332e-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: [-27.52718453 -54.73877368 -92.71420337] Fitting Results: (array([ -121.33960992, 12160.67396341]), array([164.80851958]), 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: [202.37196726 349.13264181 553.94727873] Fitting Results: (array([ 708.33336437, -65586.54605248]), array([4794.01194068]), 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: [9.67868866 9.67868866 9.67868866] Fitting Results: (array([ 9.67868866e+00, -8.63427183e-08, 3.80933090e-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: [-27.52718453 -54.73877368 -92.71420337] Fitting Results: (array([-2.25641454e+02, 9.76684556e+04, -3.64520859e+05]), 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: [202.37196726 349.13264181 553.94727873] Fitting Results: (array([ 1.27087117e+03, -5.26761131e+05, 1.96599366e+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: [9.67868866 9.67868866 9.67868866] Fitting Results: (array([ 9.67868866e+00, -4.34267520e-08, 8.93004832e-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: [-27.52718453 -54.73877368 -92.71420337] Fitting Results: (array([-2.06889417e+02, 5.66014932e+04, -8.54530354e+05]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [202.37196726 349.13264181 553.94727873] Fitting Results: (array([ 1.16973461e+03, -3.05272058e+05, 4.60879319e+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: [9.67868866 9.67868866 9.67868866] Fitting Results: (array([ 9.67868866e+00, -2.92623117e-08, 2.89384597e-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: [-27.52718453 -54.73877368 -92.71420337] Fitting Results: (array([-1.94679059e+02, 4.30473178e+04, -2.76916668e+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: [202.37196726 349.13264181 553.94727873] Fitting Results: (array([ 1.10387970e+03, -2.32169457e+05, 1.49351237e+07]), 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([9.678688660934238, 9.67868866100235]) list([9.678688660964772]) list([9.678688661073767]) list([9.67868866105417]) list([9.678688661041415])] Formation Energy Fits By Size: [list([-92.11733021254939, -157.3023357578726]) list([-121.33960991581006]) list([-225.64145447474357]) list([-206.8894168577988]) list([-194.67905912101645])] Relaxation Volume Fits By Size: [list([550.7269749756219, 902.2934328540908]) list([708.3333643662926]) list([1270.8711709524848]) list([1169.7346075995947]) list([1103.8797045733952])] [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" 9.67868866100235 "source-unit" "eV" "source-std-uncert-value" 5.432584704625131e-07 } "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" 3.0969498192700002 "source-unit" "angstrom" } "host-b" { "source-value" 3.0969498192700002 "source-unit" "angstrom" } "host-c" { "source-value" 5.3266681734 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 9.678688661010163 "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" 3.0969498192700002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.0969498192700002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.3266681734 "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" [ "Ti" ] } } { "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" -157.3023357578726 "source-unit" "eV" "source-std-uncert-value" 68.33911871687096 } "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" 3.0969498192700002 "source-unit" "angstrom" } "host-b" { "source-value" 3.0969498192700002 "source-unit" "angstrom" } "host-c" { "source-value" 5.3266681734 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 9.678688661010163 "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" 3.0969498192700002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.0969498192700002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.3266681734 "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" [ "Ti" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 902.2934328540908 "source-unit" "angstrom^3" "source-std-uncert-value" 368.57773809841285 } "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" 3.0969498192700002 "source-unit" "angstrom" } "host-b" { "source-value" 3.0969498192700002 "source-unit" "angstrom" } "host-c" { "source-value" 5.3266681734 "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" [ "Ti" ] } } ]