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: W bcc LennardJones612_UniversalShifted__MO_959249795837_002 [3.56622176617] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[17.83110883 0. 0. ] [ 0. 17.83110883 0. ] [ 0. 0. 17.83110883]] Unrelaxed Cell Vector: [17.83110883085, 0.0, 17.83110883085, 0.0, 0.0, 17.83110883085] Unrelaxed Cell Energy: -13659.0265404 Energy of Unrelaxed Cell With Vacancy: -13659.0265404 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:06:06 -13549.754328 11.8388 FIRE: 1 01:06:06 -13554.387661 6.5373 FIRE: 2 01:06:06 -13558.018990 3.6682 FIRE: 3 01:06:06 -13560.899323 3.0883 FIRE: 4 01:06:06 -13563.326673 2.1034 FIRE: 5 01:06:06 -13565.319704 2.0170 FIRE: 6 01:06:06 -13566.587684 1.7744 FIRE: 7 01:06:06 -13567.036452 1.4953 FIRE: 8 01:06:06 -13567.310002 0.9278 FIRE: 9 01:06:06 -13567.456678 1.1664 FIRE: 10 01:06:06 -13567.490247 0.9933 FIRE: 11 01:06:06 -13567.533727 0.6833 FIRE: 12 01:06:06 -13567.562580 0.3729 FIRE: 13 01:06:06 -13567.575900 0.6054 FIRE: 14 01:06:06 -13567.590397 0.6440 FIRE: 15 01:06:06 -13567.613362 0.5542 FIRE: 16 01:06:06 -13567.635953 0.3265 FIRE: 17 01:06:06 -13567.646637 0.2847 FIRE: 18 01:06:06 -13567.647543 0.2648 FIRE: 19 01:06:06 -13567.649099 0.2266 FIRE: 20 01:06:06 -13567.650877 0.1732 FIRE: 21 01:06:06 -13567.652428 0.1431 FIRE: 22 01:06:06 -13567.653451 0.1793 FIRE: 23 01:06:06 -13567.653939 0.2040 FIRE: 24 01:06:06 -13567.654160 0.2063 FIRE: 25 01:06:06 -13567.654452 0.1838 FIRE: 26 01:06:06 -13567.655036 0.1352 FIRE: 27 01:06:06 -13567.655904 0.1142 FIRE: 28 01:06:06 -13567.656754 0.0953 FIRE: 29 01:06:06 -13567.657211 0.0877 FIRE: 30 01:06:06 -13567.657329 0.1159 FIRE: 31 01:06:06 -13567.657426 0.1086 FIRE: 32 01:06:06 -13567.657598 0.0946 FIRE: 33 01:06:06 -13567.657806 0.0749 FIRE: 34 01:06:06 -13567.658005 0.0511 FIRE: 35 01:06:06 -13567.658158 0.0317 FIRE: 36 01:06:06 -13567.658248 0.0272 FIRE: 37 01:06:06 -13567.658287 0.0347 FIRE: 38 01:06:06 -13567.658308 0.0415 FIRE: 39 01:06:06 -13567.658314 0.0411 FIRE: 40 01:06:06 -13567.658326 0.0402 FIRE: 41 01:06:06 -13567.658343 0.0388 FIRE: 42 01:06:06 -13567.658364 0.0371 FIRE: 43 01:06:06 -13567.658388 0.0350 FIRE: 44 01:06:06 -13567.658413 0.0326 FIRE: 45 01:06:06 -13567.658437 0.0299 FIRE: 46 01:06:06 -13567.658462 0.0266 FIRE: 47 01:06:06 -13567.658485 0.0228 FIRE: 48 01:06:06 -13567.658506 0.0187 FIRE: 49 01:06:06 -13567.658524 0.0231 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -454.297144131 Energy of Supercell: -13659.0265404 Unrelaxed Cell Volume: 5669.37327436 Current Relaxed Cell Volume: 5552.10473018 Current Relaxation Volume: 117.268544177 Current Cell: [[ 1.58663337e+01 0.00000000e+00 0.00000000e+00] [-2.06730591e-03 2.20548569e+01 0.00000000e+00] [-3.75450681e-03 -2.55923553e-03 1.58663423e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:06:38 -14058.687578 74.8950 FIRE: 1 01:06:38 -14098.031637 38.4736 FIRE: 2 01:06:39 -14122.578983 24.0107 FIRE: 3 01:06:39 -14138.293485 19.0317 FIRE: 4 01:06:39 -14148.230236 12.9277 FIRE: 5 01:06:39 -14153.838386 11.6884 FIRE: 6 01:06:39 -14155.806122 11.2610 FIRE: 7 01:06:39 -14161.435537 5.0977 FIRE: 8 01:06:39 -14161.393228 7.9795 FIRE: 9 01:06:39 -14162.248445 6.5092 FIRE: 10 01:06:39 -14163.273693 3.9054 FIRE: 11 01:06:39 -14163.725092 2.4991 FIRE: 12 01:06:39 -14163.558626 4.2265 FIRE: 13 01:06:39 -14163.616907 4.0269 FIRE: 14 01:06:39 -14163.720155 3.6409 FIRE: 15 01:06:39 -14163.845268 3.0937 FIRE: 16 01:06:39 -14163.965528 2.4219 FIRE: 17 01:06:39 -14164.058001 1.6730 FIRE: 18 01:06:39 -14164.111014 1.1248 FIRE: 19 01:06:39 -14164.130159 1.3988 FIRE: 20 01:06:39 -14164.132045 1.3880 FIRE: 21 01:06:39 -14164.135738 1.3666 FIRE: 22 01:06:39 -14164.141084 1.3349 FIRE: 23 01:06:39 -14164.147866 1.2936 FIRE: 24 01:06:39 -14164.155822 1.2432 FIRE: 25 01:06:39 -14164.164665 1.1849 FIRE: 26 01:06:39 -14164.174105 1.1197 FIRE: 27 01:06:39 -14164.184921 1.0414 FIRE: 28 01:06:39 -14164.196976 0.9497 FIRE: 29 01:06:39 -14164.210093 0.8459 FIRE: 30 01:06:39 -14164.224150 0.7951 FIRE: 31 01:06:39 -14164.239220 0.8239 FIRE: 32 01:06:39 -14164.255672 0.8657 FIRE: 33 01:06:39 -14164.274083 0.8706 FIRE: 34 01:06:39 -14164.294833 0.8241 FIRE: 35 01:06:39 -14164.317456 0.7136 FIRE: 36 01:06:39 -14164.340018 0.5323 FIRE: 37 01:06:39 -14164.359223 0.2875 FIRE: 38 01:06:39 -14164.371964 0.2475 FIRE: 39 01:06:39 -14164.377380 0.2221 FIRE: 40 01:06:39 -14164.376094 0.3127 FIRE: 41 01:06:39 -14164.376469 0.3031 FIRE: 42 01:06:39 -14164.377159 0.2843 FIRE: 43 01:06:39 -14164.378053 0.2570 FIRE: 44 01:06:39 -14164.379023 0.2227 FIRE: 45 01:06:39 -14164.379948 0.1828 FIRE: 46 01:06:39 -14164.380748 0.1399 FIRE: 47 01:06:39 -14164.381409 0.1095 FIRE: 48 01:06:39 -14164.382029 0.1278 FIRE: 49 01:06:39 -14164.382676 0.1396 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -567.327852 Iterations: 624 Function evaluations: 1064 Current VFE: -567.327852256 Energy of Supercell: -13659.0265404 Unrelaxed Cell Volume: 5669.37327436 Current Relaxed Cell Volume: 5528.50650481 Current Relaxation Volume: 140.866769549 Current Cell: [[ 1.57539751e+01 0.00000000e+00 0.00000000e+00] [ 1.04893815e-03 2.22755053e+01 0.00000000e+00] [-2.59031811e-03 -2.22128091e-04 1.57539733e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:07:06 -14171.718287 1.7982 FIRE: 1 01:07:06 -14171.702291 1.9552 FIRE: 2 01:07:06 -14171.766781 0.8913 FIRE: 3 01:07:06 -14171.770605 0.6986 FIRE: 4 01:07:06 -14171.774520 0.3704 FIRE: 5 01:07:06 -14171.775653 0.2531 FIRE: 6 01:07:06 -14171.775889 0.2383 FIRE: 7 01:07:06 -14171.776300 0.2101 FIRE: 8 01:07:06 -14171.776784 0.1710 FIRE: 9 01:07:06 -14171.777235 0.1248 FIRE: 10 01:07:06 -14171.777582 0.1610 FIRE: 11 01:07:06 -14171.777826 0.1875 FIRE: 12 01:07:06 -14171.778026 0.1986 FIRE: 13 01:07:06 -14171.778278 0.1905 FIRE: 14 01:07:06 -14171.778635 0.1587 FIRE: 15 01:07:06 -14171.779075 0.1227 FIRE: 16 01:07:06 -14171.779473 0.0983 FIRE: 17 01:07:06 -14171.779691 0.0671 FIRE: 18 01:07:06 -14171.779789 0.1103 FIRE: 19 01:07:06 -14171.779947 0.1120 FIRE: 20 01:07:06 -14171.780113 0.0596 FIRE: 21 01:07:06 -14171.780009 0.0594 FIRE: 22 01:07:06 -14171.780030 0.0533 FIRE: 23 01:07:06 -14171.780065 0.0418 FIRE: 24 01:07:06 -14171.780099 0.0265 FIRE: 25 01:07:06 -14171.780125 0.0242 FIRE: 26 01:07:06 -14171.780139 0.0374 FIRE: 27 01:07:06 -14171.780148 0.0454 FIRE: 28 01:07:06 -14171.780160 0.0472 FIRE: 29 01:07:06 -14171.780182 0.0419 FIRE: 30 01:07:06 -14171.780209 0.0288 FIRE: 31 01:07:06 -14171.780227 0.0114 FIRE: 32 01:07:06 -14171.780229 0.0169 FIRE: 33 01:07:06 -14171.780230 0.0159 FIRE: 34 01:07:06 -14171.780232 0.0139 FIRE: 35 01:07:06 -14171.780235 0.0122 FIRE: 36 01:07:06 -14171.780237 0.0101 FIRE: 37 01:07:06 -14171.780239 0.0078 FIRE: 38 01:07:06 -14171.780241 0.0069 FIRE: 39 01:07:06 -14171.780241 0.0080 FIRE: 40 01:07:06 -14171.780242 0.0092 FIRE: 41 01:07:06 -14171.780242 0.0102 FIRE: 42 01:07:06 -14171.780244 0.0098 FIRE: 43 01:07:06 -14171.780245 0.0077 FIRE: 44 01:07:06 -14171.780247 0.0040 FIRE: 45 01:07:06 -14171.780247 0.0044 FIRE: 46 01:07:06 -14171.780247 0.0043 FIRE: 47 01:07:06 -14171.780247 0.0041 FIRE: 48 01:07:06 -14171.780247 0.0037 FIRE: 49 01:07:06 -14171.780248 0.0033 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -567.391018 Iterations: 607 Function evaluations: 1023 Current VFE: -567.391018099 Energy of Supercell: -13659.0265404 Unrelaxed Cell Volume: 5669.37327436 Current Relaxed Cell Volume: 5528.4709495 Current Relaxation Volume: 140.902324855 Current Cell: [[ 1.57530729e+01 0.00000000e+00 0.00000000e+00] [ 4.69435542e-06 2.22779113e+01 0.00000000e+00] [-3.12174302e-05 -5.85873764e-07 1.57530727e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 01:07:30 -14171.781452 0.0228 FIRE: 1 01:07:30 -14171.781450 0.0290 FIRE: 2 01:07:30 -14171.781462 0.0113 FIRE: 3 01:07:30 -14171.781463 0.0085 FIRE: 4 01:07:30 -14171.781464 0.0038 FIRE: 5 01:07:30 -14171.781464 0.0041 FIRE: 6 01:07:30 -14171.781464 0.0038 FIRE: 7 01:07:30 -14171.781464 0.0033 FIRE: 8 01:07:30 -14171.781464 0.0026 FIRE: 9 01:07:30 -14171.781464 0.0018 FIRE: 10 01:07:30 -14171.781465 0.0018 FIRE: 11 01:07:30 -14171.781465 0.0024 FIRE: 12 01:07:30 -14171.781465 0.0027 FIRE: 13 01:07:30 -14171.781465 0.0027 FIRE: 14 01:07:30 -14171.781465 0.0024 FIRE: 15 01:07:30 -14171.781465 0.0018 FIRE: 16 01:07:30 -14171.781465 0.0014 FIRE: 17 01:07:30 -14171.781465 0.0010 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: -567.391031 Iterations: 187 Function evaluations: 402 Current VFE: -567.391030733 Energy of Supercell: -13659.0265404 Unrelaxed Cell Volume: 5669.37327436 Current Relaxed Cell Volume: 5528.47086892 Current Relaxation Volume: 140.90240543 Current Cell: [[ 1.57530647e+01 0.00000000e+00 0.00000000e+00] [ 6.61381809e-06 2.22779342e+01 0.00000000e+00] [-4.26005512e-06 -6.93199685e-07 1.57530646e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 01:07:38 -14171.781465 0.0011 FIRE: 1 01:07:38 -14171.781465 0.0036 FIRE: 2 01:07:38 -14171.781465 0.0014 FIRE: 3 01:07:38 -14171.781465 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -567.391031 Iterations: 140 Function evaluations: 334 Current VFE: -567.391030855 Energy of Supercell: -13659.0265404 Unrelaxed Cell Volume: 5669.37327436 Current Relaxed Cell Volume: 5528.47076455 Current Relaxation Volume: 140.902509804 Current Cell: [[ 1.57530645e+01 0.00000000e+00 0.00000000e+00] [ 6.18377290e-06 2.22779348e+01 0.00000000e+00] [-4.33625151e-06 -7.18868801e-07 1.57530640e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 01:07:45 -14171.781465 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -567.391031 Iterations: 125 Function evaluations: 285 Step Time Energy fmax FIRE: 0 01:07:52 -14171.781465 0.0010 FIRE: 1 01:07:52 -14171.781464 0.0040 FIRE: 2 01:07:52 -14171.781465 0.0020 FIRE: 3 01:07:52 -14171.781465 0.0013 FIRE: 4 01:07:52 -14171.781465 0.0002 FIRE: 5 01:07:52 -14171.781465 0.0012 FIRE: 6 01:07:52 -14171.781465 0.0011 FIRE: 7 01:07:52 -14171.781465 0.0009 FIRE: 8 01:07:52 -14171.781465 0.0007 FIRE: 9 01:07:52 -14171.781465 0.0004 FIRE: 10 01:07:52 -14171.781465 0.0002 FIRE: 11 01:07:52 -14171.781465 0.0002 FIRE: 12 01:07:52 -14171.781465 0.0002 FIRE: 13 01:07:52 -14171.781465 0.0002 FIRE: 14 01:07:52 -14171.781465 0.0002 FIRE: 15 01:07:52 -14171.781465 0.0002 FIRE: 16 01:07:52 -14171.781465 0.0002 FIRE: 17 01:07:52 -14171.781465 0.0002 FIRE: 18 01:07:52 -14171.781465 0.0002 FIRE: 19 01:07:52 -14171.781465 0.0002 Optimization terminated successfully. Current function value: -567.391031 Iterations: 187 Function evaluations: 429 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -567.39103098 Vacancy Formation Energy (unrelaxed): 54.6361061617 Unrelaxed Cell Volume: 5669.37327436 Relaxed Cell Volume: 5528.47076455 Relaxation Volume: 140.902509804 Relaxed Cell Vector: [15.75306421121571, 3.957292345994382e-06, 22.277934353141422, -4.6476901296165075e-06, -7.926745890145586e-07, 15.753064573968363] Unrelaxed Cell Vector: [17.83110883085, 0.0, 17.83110883085, 0.0, 0.0, 17.83110883085] Relaxed Cell: [[ 1.57530642e+01 0.00000000e+00 0.00000000e+00] [ 3.95729235e-06 2.22779344e+01 0.00000000e+00] [-4.64769013e-06 -7.92674589e-07 1.57530646e+01]] Unrelaxed Cell: [[17.83110883 0. 0. ] [ 0. 17.83110883 0. ] [ 0. 0. 17.83110883]] Supercell Size: 6 Unrelaxed Cell: [[21.3973306 0. 0. ] [ 0. 21.3973306 0. ] [ 0. 0. 21.3973306]] Unrelaxed Cell Vector: [21.39733059702, 0.0, 21.39733059702, 0.0, 0.0, 21.39733059702] Unrelaxed Cell Energy: -23602.7978619 Energy of Unrelaxed Cell With Vacancy: -23602.7978619 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:08:02 -23493.525650 11.8388 FIRE: 1 01:08:02 -23498.159056 6.5374 FIRE: 2 01:08:02 -23501.789788 3.6692 FIRE: 3 01:08:02 -23504.668840 3.0981 FIRE: 4 01:08:02 -23507.093504 2.0251 FIRE: 5 01:08:02 -23509.160910 2.0380 FIRE: 6 01:08:02 -23511.097640 1.7939 FIRE: 7 01:08:02 -23512.905178 1.8360 FIRE: 8 01:08:02 -23514.353272 1.9266 FIRE: 9 01:08:02 -23515.315321 1.4226 FIRE: 10 01:08:02 -23515.706539 2.0407 FIRE: 11 01:08:02 -23516.034863 0.7735 FIRE: 12 01:08:02 -23516.275312 0.8414 FIRE: 13 01:08:02 -23516.411424 0.8175 FIRE: 14 01:08:02 -23516.449580 0.6620 FIRE: 15 01:08:02 -23516.496263 0.4005 FIRE: 16 01:08:02 -23516.529185 0.3017 FIRE: 17 01:08:02 -23516.549587 0.2519 FIRE: 18 01:08:02 -23516.558735 0.3047 FIRE: 19 01:08:02 -23516.560428 0.2957 FIRE: 20 01:08:02 -23516.563526 0.2783 FIRE: 21 01:08:02 -23516.567534 0.2530 FIRE: 22 01:08:02 -23516.571901 0.2211 FIRE: 23 01:08:02 -23516.576173 0.1843 FIRE: 24 01:08:02 -23516.580105 0.1450 FIRE: 25 01:08:02 -23516.583662 0.1438 FIRE: 26 01:08:02 -23516.587256 0.1274 FIRE: 27 01:08:02 -23516.590908 0.1028 FIRE: 28 01:08:02 -23516.594614 0.0896 FIRE: 29 01:08:02 -23516.598426 0.1011 FIRE: 30 01:08:02 -23516.602572 0.1079 FIRE: 31 01:08:02 -23516.607163 0.0952 FIRE: 32 01:08:02 -23516.611640 0.0654 FIRE: 33 01:08:02 -23516.614920 0.0611 FIRE: 34 01:08:02 -23516.616196 0.0686 FIRE: 35 01:08:02 -23516.616307 0.0653 FIRE: 36 01:08:02 -23516.616499 0.0590 FIRE: 37 01:08:02 -23516.616721 0.0505 FIRE: 38 01:08:02 -23516.616933 0.0408 FIRE: 39 01:08:02 -23516.617112 0.0354 FIRE: 40 01:08:02 -23516.617263 0.0383 FIRE: 41 01:08:02 -23516.617398 0.0375 FIRE: 42 01:08:02 -23516.617538 0.0322 FIRE: 43 01:08:02 -23516.617679 0.0317 FIRE: 44 01:08:02 -23516.617825 0.0343 FIRE: 45 01:08:02 -23516.617986 0.0300 FIRE: 46 01:08:02 -23516.618157 0.0179 FIRE: 47 01:08:02 -23516.618279 0.0109 FIRE: 48 01:08:02 -23516.618295 0.0184 FIRE: 49 01:08:02 -23516.618303 0.0173 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -796.434942 Iterations: 482 Function evaluations: 878 Current VFE: -796.43494243 Energy of Supercell: -23602.7978619 Unrelaxed Cell Volume: 9796.67701809 Current Relaxed Cell Volume: 9604.31910011 Current Relaxation Volume: 192.357917971 Current Cell: [[ 1.90574280e+01 0.00000000e+00 0.00000000e+00] [-1.13205042e-03 1.90574273e+01 0.00000000e+00] [-8.57837967e-04 -4.77475560e-03 2.64446621e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:08:31 -24344.596698 95.8085 FIRE: 1 01:08:31 -24401.988382 52.7196 FIRE: 2 01:08:31 -24442.657305 28.3357 FIRE: 3 01:08:31 -24473.141875 25.7553 FIRE: 4 01:08:31 -24496.746022 23.0217 FIRE: 5 01:08:31 -24514.977117 19.1481 FIRE: 6 01:08:31 -24528.464250 14.1427 FIRE: 7 01:08:31 -24537.516622 10.6261 FIRE: 8 01:08:31 -24542.477898 12.6119 FIRE: 9 01:08:31 -24543.785512 15.5991 FIRE: 10 01:08:31 -24551.699643 6.1129 FIRE: 11 01:08:31 -24552.340171 6.3827 FIRE: 12 01:08:31 -24553.211838 3.7926 FIRE: 13 01:08:31 -24554.131615 2.5674 FIRE: 14 01:08:31 -24554.452936 3.9043 FIRE: 15 01:08:31 -24554.500634 3.5584 FIRE: 16 01:08:31 -24554.582250 2.9053 FIRE: 17 01:08:31 -24554.676214 2.0218 FIRE: 18 01:08:31 -24554.762895 1.4296 FIRE: 19 01:08:31 -24554.834113 1.5972 FIRE: 20 01:08:31 -24554.896253 1.9536 FIRE: 21 01:08:31 -24554.962213 2.0743 FIRE: 22 01:08:31 -24555.048649 1.9006 FIRE: 23 01:08:31 -24555.154069 1.4034 FIRE: 24 01:08:31 -24555.258843 1.1047 FIRE: 25 01:08:31 -24555.336247 1.4909 FIRE: 26 01:08:31 -24555.382473 1.2108 FIRE: 27 01:08:31 -24555.408897 0.9586 FIRE: 28 01:08:31 -24555.404080 1.0299 FIRE: 29 01:08:31 -24555.406788 0.9413 FIRE: 30 01:08:31 -24555.411473 0.7734 FIRE: 31 01:08:31 -24555.416947 0.5448 FIRE: 32 01:08:31 -24555.422010 0.2830 FIRE: 33 01:08:31 -24555.425928 0.2386 FIRE: 34 01:08:31 -24555.428739 0.2593 FIRE: 35 01:08:31 -24555.431057 0.3207 FIRE: 36 01:08:31 -24555.433789 0.3686 FIRE: 37 01:08:31 -24555.437281 0.3161 FIRE: 38 01:08:31 -24555.441258 0.2537 FIRE: 39 01:08:31 -24555.444837 0.2139 FIRE: 40 01:08:31 -24555.447037 0.1807 FIRE: 41 01:08:31 -24555.447260 0.1961 FIRE: 42 01:08:31 -24555.447389 0.1798 FIRE: 43 01:08:31 -24555.447615 0.1486 FIRE: 44 01:08:31 -24555.447882 0.1051 FIRE: 45 01:08:31 -24555.448125 0.0709 FIRE: 46 01:08:31 -24555.448294 0.0527 FIRE: 47 01:08:31 -24555.448369 0.0538 FIRE: 48 01:08:31 -24555.448375 0.0924 FIRE: 49 01:08:31 -24555.448379 0.0909 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1023.233252 Iterations: 320 Function evaluations: 606 Current VFE: -1023.23325159 Energy of Supercell: -23602.7978619 Unrelaxed Cell Volume: 9796.67701809 Current Relaxed Cell Volume: 9553.83525822 Current Relaxation Volume: 242.841759864 Current Cell: [[ 1.89048227e+01 0.00000000e+00 0.00000000e+00] [-1.63591099e-03 1.89048222e+01 0.00000000e+00] [-1.12358198e-03 -2.06748206e-04 2.67320671e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:08:59 -24571.395007 2.0155 FIRE: 1 01:08:59 -24571.380355 2.2258 FIRE: 2 01:08:59 -24571.468571 1.1184 FIRE: 3 01:08:59 -24571.473894 0.8607 FIRE: 4 01:08:59 -24571.479266 0.4255 FIRE: 5 01:08:59 -24571.480700 0.3428 FIRE: 6 01:08:59 -24571.481046 0.3228 FIRE: 7 01:08:59 -24571.481650 0.2845 FIRE: 8 01:08:59 -24571.482373 0.2316 FIRE: 9 01:08:59 -24571.483067 0.1698 FIRE: 10 01:08:59 -24571.483633 0.1947 FIRE: 11 01:08:59 -24571.484069 0.2408 FIRE: 12 01:08:59 -24571.484459 0.2654 FIRE: 13 01:08:59 -24571.484950 0.2633 FIRE: 14 01:08:59 -24571.485626 0.2271 FIRE: 15 01:08:59 -24571.486463 0.1535 FIRE: 16 01:08:59 -24571.487283 0.1187 FIRE: 17 01:08:59 -24571.487864 0.0760 FIRE: 18 01:08:59 -24571.488258 0.1354 FIRE: 19 01:08:59 -24571.488704 0.1315 FIRE: 20 01:08:59 -24571.489084 0.0483 FIRE: 21 01:08:59 -24571.488969 0.0676 FIRE: 22 01:08:59 -24571.489003 0.0607 FIRE: 23 01:08:59 -24571.489059 0.0483 FIRE: 24 01:08:59 -24571.489114 0.0321 FIRE: 25 01:08:59 -24571.489152 0.0225 FIRE: 26 01:08:59 -24571.489170 0.0411 FIRE: 27 01:08:59 -24571.489180 0.0581 FIRE: 28 01:08:59 -24571.489196 0.0649 FIRE: 29 01:08:59 -24571.489230 0.0604 FIRE: 30 01:08:59 -24571.489277 0.0431 FIRE: 31 01:08:59 -24571.489316 0.0141 FIRE: 32 01:08:59 -24571.489325 0.0205 FIRE: 33 01:08:59 -24571.489327 0.0194 FIRE: 34 01:08:59 -24571.489330 0.0173 FIRE: 35 01:08:59 -24571.489333 0.0144 FIRE: 36 01:08:59 -24571.489337 0.0108 FIRE: 37 01:08:59 -24571.489339 0.0069 FIRE: 38 01:08:59 -24571.489341 0.0051 FIRE: 39 01:08:59 -24571.489341 0.0092 FIRE: 40 01:08:59 -24571.489342 0.0124 FIRE: 41 01:08:59 -24571.489342 0.0121 FIRE: 42 01:08:59 -24571.489342 0.0117 FIRE: 43 01:08:59 -24571.489342 0.0111 FIRE: 44 01:08:59 -24571.489343 0.0103 FIRE: 45 01:08:59 -24571.489343 0.0093 FIRE: 46 01:08:59 -24571.489344 0.0081 FIRE: 47 01:08:59 -24571.489344 0.0069 FIRE: 48 01:08:59 -24571.489345 0.0055 FIRE: 49 01:08:59 -24571.489345 0.0049 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1023.328551 Iterations: 297 Function evaluations: 557 Current VFE: -1023.32855141 Energy of Supercell: -23602.7978619 Unrelaxed Cell Volume: 9796.67701809 Current Relaxed Cell Volume: 9553.79947701 Current Relaxation Volume: 242.877541078 Current Cell: [[ 1.89040214e+01 0.00000000e+00 0.00000000e+00] [-6.97978055e-05 1.89040207e+01 0.00000000e+00] [-1.89321204e-05 -4.17385263e-04 2.67342336e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 01:09:23 -24571.490307 0.0134 FIRE: 1 01:09:23 -24571.490307 0.0179 FIRE: 2 01:09:23 -24571.490312 0.0058 FIRE: 3 01:09:23 -24571.490313 0.0045 FIRE: 4 01:09:23 -24571.490313 0.0022 FIRE: 5 01:09:23 -24571.490313 0.0023 FIRE: 6 01:09:23 -24571.490313 0.0026 FIRE: 7 01:09:23 -24571.490313 0.0024 FIRE: 8 01:09:23 -24571.490314 0.0017 FIRE: 9 01:09:23 -24571.490314 0.0025 FIRE: 10 01:09:23 -24571.490314 0.0030 FIRE: 11 01:09:23 -24571.490314 0.0028 FIRE: 12 01:09:23 -24571.490314 0.0024 FIRE: 13 01:09:23 -24571.490314 0.0019 FIRE: 14 01:09:23 -24571.490314 0.0013 FIRE: 15 01:09:23 -24571.490314 0.0007 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1023.328578 Iterations: 263 Function evaluations: 500 Current VFE: -1023.32857806 Energy of Supercell: -23602.7978619 Unrelaxed Cell Volume: 9796.67701809 Current Relaxed Cell Volume: 9553.79881125 Current Relaxation Volume: 242.878206833 Current Cell: [[ 1.89040188e+01 0.00000000e+00 0.00000000e+00] [-2.36108633e-06 1.89040188e+01 0.00000000e+00] [-2.61017742e-05 -2.54136434e-06 2.67342379e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 01:09:44 -24571.490334 0.0023 FIRE: 1 01:09:44 -24571.490334 0.0042 FIRE: 2 01:09:44 -24571.490334 0.0012 FIRE: 3 01:09:44 -24571.490334 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1023.328578 Iterations: 179 Function evaluations: 377 Current VFE: -1023.32857826 Energy of Supercell: -23602.7978619 Unrelaxed Cell Volume: 9796.67701809 Current Relaxed Cell Volume: 9553.79903989 Current Relaxation Volume: 242.877978199 Current Cell: [[ 1.89040188e+01 0.00000000e+00 0.00000000e+00] [-3.13163211e-06 1.89040185e+01 0.00000000e+00] [ 7.41230099e-07 -3.62679663e-06 2.67342391e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 01:09:57 -24571.490334 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1023.328578 Iterations: 134 Function evaluations: 304 Step Time Energy fmax FIRE: 0 01:10:09 -24571.490334 0.0008 FIRE: 1 01:10:09 -24571.490334 0.0034 FIRE: 2 01:10:09 -24571.490334 0.0013 FIRE: 3 01:10:09 -24571.490334 0.0008 FIRE: 4 01:10:09 -24571.490334 0.0003 FIRE: 5 01:10:09 -24571.490334 0.0007 FIRE: 6 01:10:09 -24571.490334 0.0006 FIRE: 7 01:10:09 -24571.490334 0.0005 FIRE: 8 01:10:09 -24571.490334 0.0003 FIRE: 9 01:10:09 -24571.490334 0.0002 FIRE: 10 01:10:09 -24571.490334 0.0001 FIRE: 11 01:10:09 -24571.490334 0.0002 FIRE: 12 01:10:09 -24571.490334 0.0002 FIRE: 13 01:10:09 -24571.490334 0.0002 FIRE: 14 01:10:09 -24571.490334 0.0002 FIRE: 15 01:10:09 -24571.490334 0.0002 FIRE: 16 01:10:09 -24571.490334 0.0002 FIRE: 17 01:10:09 -24571.490334 0.0001 FIRE: 18 01:10:09 -24571.490334 0.0001 FIRE: 19 01:10:09 -24571.490334 0.0001 Optimization terminated successfully. Current function value: -1023.328578 Iterations: 194 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -1023.32857831 Vacancy Formation Energy (unrelaxed): 54.636106162 Unrelaxed Cell Volume: 9796.67701809 Relaxed Cell Volume: 9553.79903989 Relaxation Volume: 242.877978199 Relaxed Cell Vector: [18.90401839695575, -3.151535570056765e-06, 18.904018361721363, 7.341296190602192e-07, -3.6172838880343066e-06, 26.73423929322527] Unrelaxed Cell Vector: [21.39733059702, 0.0, 21.39733059702, 0.0, 0.0, 21.39733059702] Relaxed Cell: [[ 1.89040184e+01 0.00000000e+00 0.00000000e+00] [-3.15153557e-06 1.89040184e+01 0.00000000e+00] [ 7.34129619e-07 -3.61728389e-06 2.67342393e+01]] Unrelaxed Cell: [[21.3973306 0. 0. ] [ 0. 21.3973306 0. ] [ 0. 0. 21.3973306]] Supercell Size: 7 Unrelaxed Cell: [[24.96355236 0. 0. ] [ 0. 24.96355236 0. ] [ 0. 0. 24.96355236]] Unrelaxed Cell Vector: [24.96355236319, 0.0, 24.96355236319, 0.0, 0.0, 24.96355236319] Unrelaxed Cell Energy: -37480.368827 Energy of Unrelaxed Cell With Vacancy: -37480.368827 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:10:24 -37371.096615 11.8388 FIRE: 1 01:10:24 -37375.730020 6.5374 FIRE: 2 01:10:24 -37379.360696 3.6692 FIRE: 3 01:10:24 -37382.239368 3.0986 FIRE: 4 01:10:24 -37384.663264 2.0278 FIRE: 5 01:10:24 -37386.729928 2.0416 FIRE: 6 01:10:24 -37388.676875 1.7952 FIRE: 7 01:10:24 -37390.723954 1.8304 FIRE: 8 01:10:24 -37392.993339 1.9429 FIRE: 9 01:10:24 -37395.200451 1.8740 FIRE: 10 01:10:24 -37397.073195 1.9079 FIRE: 11 01:10:24 -37398.666848 1.5479 FIRE: 12 01:10:24 -37400.105412 1.6546 FIRE: 13 01:10:24 -37401.497875 1.1714 FIRE: 14 01:10:24 -37402.800815 0.8584 FIRE: 15 01:10:24 -37403.871934 0.7085 FIRE: 16 01:10:24 -37404.537512 0.5527 FIRE: 17 01:10:24 -37404.796517 0.9042 FIRE: 18 01:10:24 -37404.690423 1.7875 FIRE: 19 01:10:24 -37404.851006 2.1804 FIRE: 20 01:10:24 -37405.025710 0.9094 FIRE: 21 01:10:24 -37405.048325 0.7766 FIRE: 22 01:10:24 -37405.059944 0.6159 FIRE: 23 01:10:24 -37405.076949 0.3602 FIRE: 24 01:10:24 -37405.090814 0.2143 FIRE: 25 01:10:24 -37405.096610 0.4250 FIRE: 26 01:10:24 -37405.097445 0.6898 FIRE: 27 01:10:24 -37405.098439 0.6681 FIRE: 28 01:10:24 -37405.100314 0.6256 FIRE: 29 01:10:24 -37405.102869 0.5641 FIRE: 30 01:10:24 -37405.105843 0.4865 FIRE: 31 01:10:24 -37405.108963 0.3966 FIRE: 32 01:10:24 -37405.112003 0.2993 FIRE: 33 01:10:24 -37405.114830 0.2008 FIRE: 34 01:10:24 -37405.117709 0.1941 FIRE: 35 01:10:24 -37405.120778 0.1904 FIRE: 36 01:10:24 -37405.124413 0.1913 FIRE: 37 01:10:24 -37405.129166 0.2121 FIRE: 38 01:10:24 -37405.135555 0.2120 FIRE: 39 01:10:24 -37405.143755 0.1865 FIRE: 40 01:10:24 -37405.153375 0.1690 FIRE: 41 01:10:24 -37405.163756 0.1696 FIRE: 42 01:10:24 -37405.175000 0.2646 FIRE: 43 01:10:24 -37405.188389 0.2737 FIRE: 44 01:10:24 -37405.204627 0.1697 FIRE: 45 01:10:24 -37405.222281 0.1305 FIRE: 46 01:10:24 -37405.240748 0.1694 FIRE: 47 01:10:24 -37405.261657 0.1485 FIRE: 48 01:10:24 -37405.282647 0.1456 FIRE: 49 01:10:24 -37405.303082 0.1376 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1105.461733 Iterations: 452 Function evaluations: 800 Current VFE: -1105.46173256 Energy of Supercell: -37480.368827 Unrelaxed Cell Volume: 15556.7602648 Current Relaxed Cell Volume: 15301.8440056 Current Relaxation Volume: 254.916259229 Current Cell: [[2.23363606e+01 0.00000000e+00 0.00000000e+00] [3.28905063e-04 3.06703639e+01 0.00000000e+00] [1.79841620e-04 1.66994956e-04 2.23363615e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:11:16 -38531.194453 116.0456 FIRE: 1 01:11:16 -38619.401465 70.3728 FIRE: 2 01:11:16 -38690.172480 42.3651 FIRE: 3 01:11:16 -38749.221793 35.7731 FIRE: 4 01:11:16 -38799.643384 34.0606 FIRE: 5 01:11:16 -38843.105216 31.7276 FIRE: 6 01:11:16 -38880.506570 28.7594 FIRE: 7 01:11:16 -38912.363777 25.1941 FIRE: 8 01:11:17 -38939.083039 21.1062 FIRE: 9 01:11:17 -38960.994636 16.6064 FIRE: 10 01:11:17 -38978.426782 11.8254 FIRE: 11 01:11:17 -38991.717080 9.2434 FIRE: 12 01:11:17 -39001.223302 11.8258 FIRE: 13 01:11:17 -39007.315300 12.4549 FIRE: 14 01:11:17 -39010.392572 11.2032 FIRE: 15 01:11:17 -39010.894414 10.9823 FIRE: 16 01:11:17 -39019.801651 4.2941 FIRE: 17 01:11:17 -39021.723127 5.5011 FIRE: 18 01:11:17 -39023.263394 3.4646 FIRE: 19 01:11:17 -39023.279426 5.1510 FIRE: 20 01:11:17 -39023.727294 3.6273 FIRE: 21 01:11:17 -39024.159731 1.2158 FIRE: 22 01:11:17 -39024.230762 2.2912 FIRE: 23 01:11:17 -39024.258096 2.1566 FIRE: 24 01:11:17 -39024.305918 1.9008 FIRE: 25 01:11:17 -39024.362959 1.5523 FIRE: 26 01:11:17 -39024.417683 1.1598 FIRE: 27 01:11:17 -39024.462991 0.9713 FIRE: 28 01:11:17 -39024.499538 1.4204 FIRE: 29 01:11:17 -39024.534434 1.7224 FIRE: 30 01:11:17 -39024.580376 1.8437 FIRE: 31 01:11:17 -39024.644273 1.7232 FIRE: 32 01:11:17 -39024.724307 1.3287 FIRE: 33 01:11:17 -39024.806326 0.6919 FIRE: 34 01:11:17 -39024.872833 0.5930 FIRE: 35 01:11:17 -39024.924863 0.7648 FIRE: 36 01:11:17 -39024.975141 0.6594 FIRE: 37 01:11:17 -39025.012644 0.2967 FIRE: 38 01:11:17 -39025.012622 0.4822 FIRE: 39 01:11:17 -39025.015172 0.4299 FIRE: 40 01:11:17 -39025.019202 0.3381 FIRE: 41 01:11:17 -39025.023107 0.2189 FIRE: 42 01:11:17 -39025.025577 0.1311 FIRE: 43 01:11:17 -39025.026456 0.2682 FIRE: 44 01:11:17 -39025.026584 0.2614 FIRE: 45 01:11:18 -39025.026830 0.2480 FIRE: 46 01:11:18 -39025.027179 0.2285 FIRE: 47 01:11:18 -39025.027608 0.2037 FIRE: 48 01:11:18 -39025.028094 0.1744 FIRE: 49 01:11:18 -39025.028613 0.1419 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1659.431949 Iterations: 184 Function evaluations: 396 Current VFE: -1659.43194902 Energy of Supercell: -37480.368827 Unrelaxed Cell Volume: 15556.7602648 Current Relaxed Cell Volume: 15171.6372263 Current Relaxation Volume: 385.123038547 Current Cell: [[2.20557556e+01 0.00000000e+00 0.00000000e+00] [3.16367488e-04 3.11880755e+01 0.00000000e+00] [1.85873748e-04 1.71162261e-04 2.20557551e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:11:42 -39085.164670 2.8663 FIRE: 1 01:11:42 -39085.113685 3.1735 FIRE: 2 01:11:42 -39085.310072 1.5548 FIRE: 3 01:11:42 -39085.322127 1.2117 FIRE: 4 01:11:42 -39085.334191 0.6291 FIRE: 5 01:11:42 -39085.337491 0.4585 FIRE: 6 01:11:42 -39085.338321 0.4318 FIRE: 7 01:11:42 -39085.339769 0.3807 FIRE: 8 01:11:42 -39085.341485 0.3098 FIRE: 9 01:11:42 -39085.343112 0.2265 FIRE: 10 01:11:42 -39085.344431 0.2812 FIRE: 11 01:11:42 -39085.345465 0.3345 FIRE: 12 01:11:42 -39085.346434 0.3606 FIRE: 13 01:11:42 -39085.347719 0.3530 FIRE: 14 01:11:42 -39085.349522 0.3025 FIRE: 15 01:11:42 -39085.351781 0.2049 FIRE: 16 01:11:42 -39085.354074 0.1663 FIRE: 17 01:11:42 -39085.355962 0.1156 FIRE: 18 01:11:42 -39085.357683 0.1706 FIRE: 19 01:11:42 -39085.359787 0.1675 FIRE: 20 01:11:42 -39085.361848 0.0560 FIRE: 21 01:11:42 -39085.362809 0.1019 FIRE: 22 01:11:42 -39085.363220 0.1474 FIRE: 23 01:11:42 -39085.363341 0.1265 FIRE: 24 01:11:42 -39085.363524 0.0875 FIRE: 25 01:11:42 -39085.363680 0.0412 FIRE: 26 01:11:42 -39085.363749 0.0537 FIRE: 27 01:11:42 -39085.363743 0.0648 FIRE: 28 01:11:42 -39085.363750 0.0628 FIRE: 29 01:11:42 -39085.363764 0.0590 FIRE: 30 01:11:42 -39085.363782 0.0557 FIRE: 31 01:11:42 -39085.363803 0.0515 FIRE: 32 01:11:42 -39085.363825 0.0464 FIRE: 33 01:11:42 -39085.363846 0.0408 FIRE: 34 01:11:42 -39085.363864 0.0347 FIRE: 35 01:11:42 -39085.363880 0.0279 FIRE: 36 01:11:42 -39085.363894 0.0221 FIRE: 37 01:11:42 -39085.363908 0.0274 FIRE: 38 01:11:42 -39085.363926 0.0309 FIRE: 39 01:11:42 -39085.363949 0.0313 FIRE: 40 01:11:42 -39085.363979 0.0276 FIRE: 41 01:11:42 -39085.364012 0.0193 FIRE: 42 01:11:42 -39085.364040 0.0082 FIRE: 43 01:11:42 -39085.364058 0.0205 FIRE: 44 01:11:42 -39085.364070 0.0247 FIRE: 45 01:11:42 -39085.364084 0.0173 FIRE: 46 01:11:42 -39085.364093 0.0088 FIRE: 47 01:11:42 -39085.364094 0.0084 FIRE: 48 01:11:43 -39085.364094 0.0078 FIRE: 49 01:11:43 -39085.364095 0.0070 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1659.632159 Iterations: 432 Function evaluations: 775 Current VFE: -1659.63215893 Energy of Supercell: -37480.368827 Unrelaxed Cell Volume: 15556.7602648 Current Relaxed Cell Volume: 15171.5686772 Current Relaxation Volume: 385.19158764 Current Cell: [[2.20549177e+01 0.00000000e+00 0.00000000e+00] [5.09738769e-05 3.11903042e+01 0.00000000e+00] [3.02362355e-04 4.79394402e-05 2.20549175e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 01:12:20 -39085.364880 0.0177 FIRE: 1 01:12:20 -39085.364895 0.0091 FIRE: 2 01:12:20 -39085.364875 0.0211 FIRE: 3 01:12:20 -39085.364894 0.0092 FIRE: 4 01:12:20 -39085.364897 0.0076 FIRE: 5 01:12:20 -39085.364900 0.0052 FIRE: 6 01:12:20 -39085.364899 0.0048 FIRE: 7 01:12:20 -39085.364899 0.0043 FIRE: 8 01:12:20 -39085.364900 0.0036 FIRE: 9 01:12:20 -39085.364900 0.0030 FIRE: 10 01:12:20 -39085.364901 0.0032 FIRE: 11 01:12:20 -39085.364901 0.0033 FIRE: 12 01:12:20 -39085.364901 0.0033 FIRE: 13 01:12:20 -39085.364901 0.0032 FIRE: 14 01:12:20 -39085.364901 0.0032 FIRE: 15 01:12:20 -39085.364901 0.0031 FIRE: 16 01:12:20 -39085.364901 0.0030 FIRE: 17 01:12:20 -39085.364901 0.0029 FIRE: 18 01:12:20 -39085.364902 0.0028 FIRE: 19 01:12:20 -39085.364902 0.0027 FIRE: 20 01:12:20 -39085.364902 0.0025 FIRE: 21 01:12:20 -39085.364902 0.0023 FIRE: 22 01:12:20 -39085.364902 0.0021 FIRE: 23 01:12:20 -39085.364902 0.0018 FIRE: 24 01:12:20 -39085.364902 0.0016 FIRE: 25 01:12:20 -39085.364902 0.0013 FIRE: 26 01:12:20 -39085.364902 0.0012 FIRE: 27 01:12:20 -39085.364902 0.0010 Relaxation Completed. Steps: 27 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1659.632192 Iterations: 312 Function evaluations: 577 Current VFE: -1659.63219154 Energy of Supercell: -37480.368827 Unrelaxed Cell Volume: 15556.7602648 Current Relaxed Cell Volume: 15171.5686443 Current Relaxation Volume: 385.191620505 Current Cell: [[2.20549104e+01 0.00000000e+00 0.00000000e+00] [7.61577215e-07 3.11903246e+01 0.00000000e+00] [2.48882048e-06 2.81056613e-07 2.20549102e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 01:12:45 -39085.364912 0.0018 FIRE: 1 01:12:45 -39085.364912 0.0029 FIRE: 2 01:12:45 -39085.364913 0.0017 FIRE: 3 01:12:45 -39085.364913 0.0011 FIRE: 4 01:12:45 -39085.364913 0.0003 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1659.632192 Iterations: 134 Function evaluations: 310 Current VFE: -1659.63219196 Energy of Supercell: -37480.368827 Unrelaxed Cell Volume: 15556.7602648 Current Relaxed Cell Volume: 15171.5684989 Current Relaxation Volume: 385.19176591 Current Cell: [[2.20549103e+01 0.00000000e+00 0.00000000e+00] [7.88459651e-07 3.11903248e+01 0.00000000e+00] [2.50647748e-06 2.80106612e-07 2.20549099e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 01:12:59 -39085.364913 0.0003 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1659.632192 Iterations: 112 Function evaluations: 271 Step Time Energy fmax FIRE: 0 01:13:11 -39085.364913 0.0003 FIRE: 1 01:13:11 -39085.364913 0.0003 FIRE: 2 01:13:11 -39085.364913 0.0008 FIRE: 3 01:13:11 -39085.364913 0.0004 FIRE: 4 01:13:11 -39085.364913 0.0003 FIRE: 5 01:13:11 -39085.364913 0.0001 FIRE: 6 01:13:11 -39085.364913 0.0002 FIRE: 7 01:13:11 -39085.364913 0.0002 FIRE: 8 01:13:11 -39085.364913 0.0002 FIRE: 9 01:13:11 -39085.364913 0.0001 FIRE: 10 01:13:11 -39085.364913 0.0001 FIRE: 11 01:13:11 -39085.364913 0.0001 FIRE: 12 01:13:11 -39085.364913 0.0001 FIRE: 13 01:13:11 -39085.364913 0.0001 FIRE: 14 01:13:11 -39085.364913 0.0001 FIRE: 15 01:13:11 -39085.364913 0.0001 FIRE: 16 01:13:11 -39085.364913 0.0001 FIRE: 17 01:13:11 -39085.364913 0.0001 FIRE: 18 01:13:11 -39085.364913 0.0001 FIRE: 19 01:13:11 -39085.364913 0.0001 Optimization terminated successfully. Current function value: -1659.632192 Iterations: 147 Function evaluations: 378 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -1659.63219213 Vacancy Formation Energy (unrelaxed): 54.6361061617 Unrelaxed Cell Volume: 15556.7602648 Relaxed Cell Volume: 15171.5684989 Relaxation Volume: 385.19176591 Relaxed Cell Vector: [22.054910456217083, 8.114074762242557e-07, 31.190323655508728, 2.4126164329970356e-06, 2.8828540040537084e-07, 22.05491015031666] Unrelaxed Cell Vector: [24.96355236319, 0.0, 24.96355236319, 0.0, 0.0, 24.96355236319] Relaxed Cell: [[2.20549105e+01 0.00000000e+00 0.00000000e+00] [8.11407476e-07 3.11903237e+01 0.00000000e+00] [2.41261643e-06 2.88285400e-07 2.20549102e+01]] Unrelaxed Cell: [[24.96355236 0. 0. ] [ 0. 24.96355236 0. ] [ 0. 0. 24.96355236]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [54.636106161653515, 54.63610616195729, 54.63610616166261] Formation Energy By Size: [-567.3910309797157, -1023.3285783144347, -1659.6321921297786] Relaxation Volume By Size: [140.90250980398832, 242.87797819903972, 385.1917659095179] [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: [54.63610616 54.63610616] Fitting Results: (array([ 5.46361062e+01, -9.01292424e-08]), 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: [ -567.39103098 -1023.32857831] Fitting Results: (array([ -1649.61641806, 135278.17338503]), 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: [140.9025098 242.8779782] Fitting Results: (array([ 382.95417105, -30256.45765567]), 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: [54.63610616 54.63610616] Fitting Results: (array([5.46361062e+01, 1.71898688e-07]), 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: [-1023.32857831 -1659.63219213] Fitting Results: (array([ -2741.84936208, 371200.4892941 ]), 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: [242.8779782 385.19176591] Fitting Results: (array([ 627.23726312, -83021.60554247]), 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: [54.63610616 54.63610616 54.63610616] Fitting Results: (array([ 5.46361062e+01, -1.40706733e-08]), array([5.70816962e-20]), 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: [ -567.39103098 -1023.32857831 -1659.63219213] Fitting Results: (array([ -2139.2617947 , 203757.92675269]), array([46271.62886646]), 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: [140.9025098 242.8779782 385.19176591] Fitting Results: (array([ 492.46568805, -45572.28015332]), array([2314.57395438]), 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: [54.63610616 54.63610616 54.63610616] Fitting Results: (array([ 5.46361062e+01, 1.57727396e-06, -6.78392427e-06]), 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: [ -567.39103098 -1023.32857831 -1659.63219213] Fitting Results: (array([-3.88693229e+03, 1.63651712e+06, -6.10787232e+06]), 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: [140.9025098 242.8779782 385.19176591] Fitting Results: (array([ 8.83340505e+02, -3.66015688e+05, 1.36605469e+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: [54.63610616 54.63610616 54.63610616] Fitting Results: (array([ 5.46361062e+01, 8.12996268e-07, -1.59032578e-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: [ -567.39103098 -1023.32857831 -1659.63219213] Fitting Results: (array([-3.57272516e+03, 9.48403516e+05, -1.43184187e+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: [140.9025098 242.8779782 385.19176591] Fitting Results: (array([ 8.13066587e+02, -2.12115807e+05, 3.20238244e+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: [54.63610616 54.63610616 54.63610616] Fitting Results: (array([ 5.46361062e+01, 5.60745958e-07, -5.15356435e-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: [ -567.39103098 -1023.32857831 -1659.63219213] Fitting Results: (array([-3.36812972e+03, 7.21291209e+05, -4.63998591e+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: [140.9025098 242.8779782 385.19176591] Fitting Results: (array([ 7.67307843e+02, -1.61321060e+05, 1.03775492e+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([54.63610616237457, 54.63610616116143]) list([54.636106161830725]) list([54.6361061598896]) list([54.636106160238576]) list([54.63610616046584])] Formation Energy Fits By Size: [list([-1649.6164180599278, -2741.849362083434]) list([-2139.2617946976347]) list([-3886.932287269365]) list([-3572.725161237073]) list([-3368.129719895074])] Relaxation Volume Fits By Size: [list([382.954171049385, 627.2372631178903]) list([492.4656880537033]) list([883.3405048026132]) list([813.0665868466323]) list([767.3078434323995])] [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" 54.63610616116143 "source-unit" "eV" "source-std-uncert-value" 1.7371814377090103e-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" [ "bcc" ] } "host-a" { "source-value" 3.56622176617 "source-unit" "angstrom" } "host-b" { "source-value" 3.56622176617 "source-unit" "angstrom" } "host-c" { "source-value" 3.56622176617 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 54.63610616178127 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.56622176617 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.56622176617 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.56622176617 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } { "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" -2741.849362083434 "source-unit" "eV" "source-std-uncert-value" 1145.0829251859313 } "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" [ "bcc" ] } "host-a" { "source-value" 3.56622176617 "source-unit" "angstrom" } "host-b" { "source-value" 3.56622176617 "source-unit" "angstrom" } "host-c" { "source-value" 3.56622176617 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 54.63610616178127 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.56622176617 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.56622176617 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.56622176617 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 627.2372631178903 "source-unit" "angstrom^3" "source-std-uncert-value" 256.10324168492366 } "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" [ "bcc" ] } "host-a" { "source-value" 3.56622176617 "source-unit" "angstrom" } "host-b" { "source-value" 3.56622176617 "source-unit" "angstrom" } "host-c" { "source-value" 3.56622176617 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } } ]