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: Mo bcc LennardJones612_UniversalShifted__MO_959249795837_002 [3.39011666179] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.95058331 0. 0. ] [ 0. 16.95058331 0. ] [ 0. 0. 16.95058331]] Unrelaxed Cell Vector: [16.95058330895, 0.0, 16.95058330895, 0.0, 0.0, 16.95058330895] Unrelaxed Cell Energy: -8905.16029551 Energy of Unrelaxed Cell With Vacancy: -8905.16029551 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:29:04 -8833.919013 8.1194 FIRE: 1 00:29:04 -8837.008825 4.6811 FIRE: 2 00:29:04 -8839.461930 2.2922 FIRE: 3 00:29:04 -8841.384317 2.0705 FIRE: 4 00:29:04 -8842.988844 1.5787 FIRE: 5 00:29:04 -8844.276353 1.3022 FIRE: 6 00:29:04 -8844.984583 1.2665 FIRE: 7 00:29:04 -8845.145866 0.9734 FIRE: 8 00:29:04 -8845.291267 0.7590 FIRE: 9 00:29:04 -8845.415976 0.5007 FIRE: 10 00:29:04 -8845.480036 0.8565 FIRE: 11 00:29:04 -8845.520303 0.8185 FIRE: 12 00:29:04 -8845.530416 0.7457 FIRE: 13 00:29:04 -8845.546741 0.6081 FIRE: 14 00:29:04 -8845.563239 0.4215 FIRE: 15 00:29:04 -8845.574482 0.2074 FIRE: 16 00:29:04 -8845.578369 0.2397 FIRE: 17 00:29:04 -8845.578639 0.2338 FIRE: 18 00:29:04 -8845.579155 0.2220 FIRE: 19 00:29:04 -8845.579869 0.2050 FIRE: 20 00:29:04 -8845.580719 0.1832 FIRE: 21 00:29:04 -8845.581636 0.1576 FIRE: 22 00:29:04 -8845.582556 0.1292 FIRE: 23 00:29:04 -8845.583430 0.1109 FIRE: 24 00:29:04 -8845.584309 0.0972 FIRE: 25 00:29:04 -8845.585169 0.0871 FIRE: 26 00:29:04 -8845.586022 0.0966 FIRE: 27 00:29:04 -8845.586916 0.1007 FIRE: 28 00:29:04 -8845.587910 0.0971 FIRE: 29 00:29:04 -8845.589012 0.0841 FIRE: 30 00:29:04 -8845.590117 0.0610 FIRE: 31 00:29:04 -8845.591002 0.0337 FIRE: 32 00:29:04 -8845.591455 0.0623 FIRE: 33 00:29:04 -8845.591511 0.0763 FIRE: 34 00:29:04 -8845.591547 0.0730 FIRE: 35 00:29:04 -8845.591612 0.0665 FIRE: 36 00:29:04 -8845.591693 0.0572 FIRE: 37 00:29:04 -8845.591775 0.0456 FIRE: 38 00:29:04 -8845.591843 0.0325 FIRE: 39 00:29:04 -8845.591888 0.0188 FIRE: 40 00:29:04 -8845.591911 0.0156 FIRE: 41 00:29:04 -8845.591919 0.0220 FIRE: 42 00:29:04 -8845.591921 0.0218 FIRE: 43 00:29:04 -8845.591924 0.0213 FIRE: 44 00:29:04 -8845.591929 0.0206 FIRE: 45 00:29:04 -8845.591934 0.0197 FIRE: 46 00:29:04 -8845.591941 0.0186 FIRE: 47 00:29:04 -8845.591948 0.0174 FIRE: 48 00:29:04 -8845.591956 0.0159 FIRE: 49 00:29:04 -8845.591963 0.0142 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -295.560222 Iterations: 595 Function evaluations: 1033 Current VFE: -295.560222195 Energy of Supercell: -8905.16029551 Unrelaxed Cell Volume: 4870.28015066 Current Relaxed Cell Volume: 4769.73991847 Current Relaxation Volume: 100.540232194 Current Cell: [[ 1.50837399e+01 0.00000000e+00 0.00000000e+00] [-3.30763558e-03 1.50837415e+01 0.00000000e+00] [-1.65844758e-03 -1.15271991e-03 2.09641173e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:29:21 -9165.099877 51.4700 FIRE: 1 00:29:21 -9191.865144 25.4672 FIRE: 2 00:29:21 -9208.192249 16.2458 FIRE: 3 00:29:21 -9218.423721 12.6035 FIRE: 4 00:29:22 -9224.690251 8.1553 FIRE: 5 00:29:22 -9227.957691 8.1248 FIRE: 6 00:29:22 -9228.670397 8.9359 FIRE: 7 00:29:22 -9231.985309 4.5502 FIRE: 8 00:29:22 -9233.227038 3.4416 FIRE: 9 00:29:22 -9233.434943 2.9983 FIRE: 10 00:29:22 -9233.727223 2.2612 FIRE: 11 00:29:22 -9233.952597 2.0834 FIRE: 12 00:29:22 -9234.054428 1.9858 FIRE: 13 00:29:22 -9234.102889 2.3999 FIRE: 14 00:29:22 -9234.181355 2.4237 FIRE: 15 00:29:22 -9234.300051 2.0023 FIRE: 16 00:29:22 -9234.422468 1.1496 FIRE: 17 00:29:22 -9234.475529 1.0952 FIRE: 18 00:29:22 -9234.482524 1.0151 FIRE: 19 00:29:22 -9234.494626 0.8616 FIRE: 20 00:29:22 -9234.508670 0.6481 FIRE: 21 00:29:22 -9234.521269 0.4596 FIRE: 22 00:29:22 -9234.530001 0.3452 FIRE: 23 00:29:22 -9234.534454 0.3136 FIRE: 24 00:29:22 -9234.536271 0.3951 FIRE: 25 00:29:22 -9234.536602 0.3866 FIRE: 26 00:29:22 -9234.537240 0.3696 FIRE: 27 00:29:22 -9234.538140 0.3447 FIRE: 28 00:29:22 -9234.539239 0.3123 FIRE: 29 00:29:22 -9234.540463 0.2734 FIRE: 30 00:29:22 -9234.541732 0.2288 FIRE: 31 00:29:22 -9234.542971 0.1799 FIRE: 32 00:29:22 -9234.544231 0.1683 FIRE: 33 00:29:22 -9234.545422 0.1760 FIRE: 34 00:29:22 -9234.546470 0.1823 FIRE: 35 00:29:22 -9234.547364 0.1856 FIRE: 36 00:29:22 -9234.548204 0.1836 FIRE: 37 00:29:22 -9234.549172 0.1843 FIRE: 38 00:29:22 -9234.550449 0.1871 FIRE: 39 00:29:22 -9234.552081 0.1705 FIRE: 40 00:29:22 -9234.553867 0.1215 FIRE: 41 00:29:22 -9234.555347 0.1190 FIRE: 42 00:29:22 -9234.556153 0.2071 FIRE: 43 00:29:22 -9234.556556 0.2463 FIRE: 44 00:29:22 -9234.557110 0.2153 FIRE: 45 00:29:22 -9234.557753 0.1199 FIRE: 46 00:29:22 -9234.557716 0.0833 FIRE: 47 00:29:22 -9234.557775 0.0818 FIRE: 48 00:29:22 -9234.557877 0.0788 FIRE: 49 00:29:22 -9234.557998 0.0742 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -369.869832 Iterations: 374 Function evaluations: 687 Current VFE: -369.869831763 Energy of Supercell: -8905.16029551 Unrelaxed Cell Volume: 4870.28015066 Current Relaxed Cell Volume: 4749.26364308 Current Relaxation Volume: 121.01650758 Current Cell: [[ 1.49760926e+01 0.00000000e+00 0.00000000e+00] [-9.79248128e-04 1.49760934e+01 0.00000000e+00] [-2.10253717e-03 -1.63065715e-03 2.11752830e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:29:34 -9239.409486 1.2363 FIRE: 1 00:29:34 -9239.431234 0.8550 FIRE: 2 00:29:34 -9239.448690 0.2358 FIRE: 3 00:29:34 -9239.442872 0.5605 FIRE: 4 00:29:34 -9239.447135 0.4525 FIRE: 5 00:29:34 -9239.451963 0.2794 FIRE: 6 00:29:34 -9239.453380 0.1454 FIRE: 7 00:29:34 -9239.453450 0.1384 FIRE: 8 00:29:34 -9239.453579 0.1248 FIRE: 9 00:29:34 -9239.453750 0.1084 FIRE: 10 00:29:34 -9239.453939 0.0960 FIRE: 11 00:29:34 -9239.454128 0.0927 FIRE: 12 00:29:34 -9239.454307 0.0977 FIRE: 13 00:29:34 -9239.454474 0.1005 FIRE: 14 00:29:34 -9239.454656 0.1002 FIRE: 15 00:29:34 -9239.454868 0.0998 FIRE: 16 00:29:34 -9239.455123 0.0956 FIRE: 17 00:29:34 -9239.455412 0.0794 FIRE: 18 00:29:34 -9239.455694 0.0510 FIRE: 19 00:29:34 -9239.455908 0.0336 FIRE: 20 00:29:34 -9239.456034 0.0423 FIRE: 21 00:29:34 -9239.456106 0.0368 FIRE: 22 00:29:34 -9239.456101 0.0209 FIRE: 23 00:29:34 -9239.456104 0.0206 FIRE: 24 00:29:34 -9239.456110 0.0198 FIRE: 25 00:29:34 -9239.456119 0.0187 FIRE: 26 00:29:34 -9239.456128 0.0174 FIRE: 27 00:29:34 -9239.456139 0.0159 FIRE: 28 00:29:34 -9239.456149 0.0143 FIRE: 29 00:29:34 -9239.456159 0.0128 FIRE: 30 00:29:34 -9239.456171 0.0112 FIRE: 31 00:29:34 -9239.456183 0.0097 FIRE: 32 00:29:34 -9239.456194 0.0081 FIRE: 33 00:29:34 -9239.456203 0.0063 FIRE: 34 00:29:34 -9239.456208 0.0036 FIRE: 35 00:29:34 -9239.456207 0.0043 FIRE: 36 00:29:34 -9239.456207 0.0041 FIRE: 37 00:29:34 -9239.456207 0.0036 FIRE: 38 00:29:34 -9239.456207 0.0030 FIRE: 39 00:29:34 -9239.456208 0.0022 FIRE: 40 00:29:34 -9239.456208 0.0019 FIRE: 41 00:29:34 -9239.456208 0.0021 FIRE: 42 00:29:34 -9239.456208 0.0023 FIRE: 43 00:29:34 -9239.456208 0.0023 FIRE: 44 00:29:34 -9239.456208 0.0022 FIRE: 45 00:29:34 -9239.456209 0.0018 FIRE: 46 00:29:34 -9239.456209 0.0013 FIRE: 47 00:29:34 -9239.456209 0.0007 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: -369.917565 Iterations: 393 Function evaluations: 691 Current VFE: -369.917565332 Energy of Supercell: -8905.16029551 Unrelaxed Cell Volume: 4870.28015066 Current Relaxed Cell Volume: 4749.23754969 Current Relaxation Volume: 121.042600968 Current Cell: [[ 1.49751654e+01 0.00000000e+00 0.00000000e+00] [-1.24410962e-05 1.49751655e+01 0.00000000e+00] [-8.66862649e-06 -6.42941345e-06 2.11777899e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 00:29:45 -9239.457220 0.0200 FIRE: 1 00:29:45 -9239.457222 0.0154 FIRE: 2 00:29:45 -9239.457227 0.0032 FIRE: 3 00:29:45 -9239.457225 0.0117 FIRE: 4 00:29:45 -9239.457226 0.0094 FIRE: 5 00:29:45 -9239.457227 0.0054 FIRE: 6 00:29:45 -9239.457228 0.0021 FIRE: 7 00:29:45 -9239.457228 0.0020 FIRE: 8 00:29:45 -9239.457228 0.0019 FIRE: 9 00:29:45 -9239.457228 0.0016 FIRE: 10 00:29:45 -9239.457228 0.0014 FIRE: 11 00:29:45 -9239.457228 0.0015 FIRE: 12 00:29:45 -9239.457228 0.0015 FIRE: 13 00:29:45 -9239.457228 0.0015 FIRE: 14 00:29:45 -9239.457228 0.0015 FIRE: 15 00:29:45 -9239.457228 0.0015 FIRE: 16 00:29:45 -9239.457228 0.0013 FIRE: 17 00:29:45 -9239.457228 0.0010 FIRE: 18 00:29:45 -9239.457228 0.0007 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: -369.917574 Iterations: 154 Function evaluations: 334 Current VFE: -369.917573801 Energy of Supercell: -8905.16029551 Unrelaxed Cell Volume: 4870.28015066 Current Relaxed Cell Volume: 4749.23768487 Current Relaxation Volume: 121.042465793 Current Cell: [[ 1.49751565e+01 0.00000000e+00 0.00000000e+00] [-1.23169280e-05 1.49751564e+01 0.00000000e+00] [-8.64169356e-06 -6.61327078e-06 2.11778160e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 00:29:49 -9239.457228 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -369.917574 Iterations: 209 Function evaluations: 419 Step Time Energy fmax FIRE: 0 00:29:56 -9239.457228 0.0008 FIRE: 1 00:29:56 -9239.457228 0.0010 FIRE: 2 00:29:56 -9239.457228 0.0005 FIRE: 3 00:29:56 -9239.457228 0.0008 FIRE: 4 00:29:56 -9239.457228 0.0007 FIRE: 5 00:29:56 -9239.457228 0.0004 FIRE: 6 00:29:56 -9239.457228 0.0003 FIRE: 7 00:29:56 -9239.457228 0.0005 FIRE: 8 00:29:56 -9239.457228 0.0005 FIRE: 9 00:29:56 -9239.457228 0.0005 FIRE: 10 00:29:56 -9239.457228 0.0004 FIRE: 11 00:29:56 -9239.457228 0.0003 FIRE: 12 00:29:56 -9239.457228 0.0003 FIRE: 13 00:29:56 -9239.457228 0.0002 FIRE: 14 00:29:56 -9239.457228 0.0003 FIRE: 15 00:29:56 -9239.457228 0.0003 FIRE: 16 00:29:56 -9239.457228 0.0003 FIRE: 17 00:29:56 -9239.457228 0.0003 FIRE: 18 00:29:56 -9239.457228 0.0003 FIRE: 19 00:29:56 -9239.457228 0.0002 Optimization terminated successfully. Current function value: -369.917574 Iterations: 271 Function evaluations: 557 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -369.917573965 Vacancy Formation Energy (unrelaxed): 35.6206411822 Unrelaxed Cell Volume: 4870.28015066 Relaxed Cell Volume: 4749.23768487 Relaxation Volume: 121.042465793 Relaxed Cell Vector: [14.97515587936142, -2.0722301886508775e-06, 14.975156056229071, 4.850148062659322e-08, -8.6732956107809e-06, 21.177818429694902] Unrelaxed Cell Vector: [16.95058330895, 0.0, 16.95058330895, 0.0, 0.0, 16.95058330895] Relaxed Cell: [[ 1.49751559e+01 0.00000000e+00 0.00000000e+00] [-2.07223019e-06 1.49751561e+01 0.00000000e+00] [ 4.85014806e-08 -8.67329561e-06 2.11778184e+01]] Unrelaxed Cell: [[16.95058331 0. 0. ] [ 0. 16.95058331 0. ] [ 0. 0. 16.95058331]] Supercell Size: 6 Unrelaxed Cell: [[20.34069997 0. 0. ] [ 0. 20.34069997 0. ] [ 0. 0. 20.34069997]] Unrelaxed Cell Vector: [20.34069997074, 0.0, 20.34069997074, 0.0, 0.0, 20.34069997074] Unrelaxed Cell Energy: -15388.1169907 Energy of Unrelaxed Cell With Vacancy: -15388.1169907 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:30:05 -15316.875708 8.1194 FIRE: 1 00:30:05 -15319.965572 4.6811 FIRE: 2 00:30:05 -15322.418229 2.2929 FIRE: 3 00:30:05 -15324.339669 2.0779 FIRE: 4 00:30:05 -15325.941265 1.5128 FIRE: 5 00:30:05 -15327.311305 1.3441 FIRE: 6 00:30:05 -15328.615403 1.2420 FIRE: 7 00:30:05 -15329.799705 1.3470 FIRE: 8 00:30:05 -15330.680286 1.2635 FIRE: 9 00:30:05 -15331.195281 0.8029 FIRE: 10 00:30:05 -15331.304586 1.6521 FIRE: 11 00:30:05 -15331.523230 0.5406 FIRE: 12 00:30:05 -15331.677589 0.7434 FIRE: 13 00:30:05 -15331.783016 0.7524 FIRE: 14 00:30:06 -15331.811213 0.6647 FIRE: 15 00:30:06 -15331.835269 0.5791 FIRE: 16 00:30:06 -15331.867257 0.4243 FIRE: 17 00:30:06 -15331.891297 0.2946 FIRE: 18 00:30:06 -15331.905365 0.3266 FIRE: 19 00:30:06 -15331.913653 0.2141 FIRE: 20 00:30:06 -15331.914378 0.2130 FIRE: 21 00:30:06 -15331.915000 0.2085 FIRE: 22 00:30:06 -15331.916152 0.1994 FIRE: 23 00:30:06 -15331.917676 0.1858 FIRE: 24 00:30:06 -15331.919375 0.1677 FIRE: 25 00:30:06 -15331.921069 0.1453 FIRE: 26 00:30:06 -15331.922631 0.1191 FIRE: 27 00:30:06 -15331.923990 0.0958 FIRE: 28 00:30:06 -15331.925235 0.0953 FIRE: 29 00:30:06 -15331.926308 0.0789 FIRE: 30 00:30:06 -15331.927131 0.0459 FIRE: 31 00:30:06 -15331.927613 0.0361 FIRE: 32 00:30:06 -15331.927780 0.0549 FIRE: 33 00:30:06 -15331.927836 0.0536 FIRE: 34 00:30:06 -15331.927945 0.0509 FIRE: 35 00:30:06 -15331.928099 0.0471 FIRE: 36 00:30:06 -15331.928289 0.0422 FIRE: 37 00:30:06 -15331.928503 0.0366 FIRE: 38 00:30:06 -15331.928731 0.0351 FIRE: 39 00:30:06 -15331.928961 0.0360 FIRE: 40 00:30:06 -15331.929208 0.0355 FIRE: 41 00:30:06 -15331.929461 0.0327 FIRE: 42 00:30:06 -15331.929705 0.0267 FIRE: 43 00:30:06 -15331.929925 0.0186 FIRE: 44 00:30:06 -15331.930108 0.0242 FIRE: 45 00:30:06 -15331.930256 0.0293 FIRE: 46 00:30:06 -15331.930389 0.0334 FIRE: 47 00:30:06 -15331.930542 0.0347 FIRE: 48 00:30:06 -15331.930739 0.0352 FIRE: 49 00:30:06 -15331.930961 0.0280 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: -519.691952556 Energy of Supercell: -15388.1169907 Unrelaxed Cell Volume: 8415.84410034 Current Relaxed Cell Volume: 8250.4630753 Current Relaxation Volume: 165.381025044 Current Cell: [[ 2.51396060e+01 0.00000000e+00 0.00000000e+00] [-3.80311169e-04 1.81159025e+01 0.00000000e+00] [-2.80702993e-04 -5.02912571e-03 1.81158986e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:30:35 -15872.188302 65.5374 FIRE: 1 00:30:35 -15911.098613 34.8717 FIRE: 2 00:30:35 -15938.239282 19.2389 FIRE: 3 00:30:35 -15958.349794 17.4421 FIRE: 4 00:30:35 -15973.727360 15.3605 FIRE: 5 00:30:35 -15985.364782 12.4074 FIRE: 6 00:30:35 -15993.660252 8.6008 FIRE: 7 00:30:35 -15998.821337 7.0589 FIRE: 8 00:30:35 -16001.119119 10.0081 FIRE: 9 00:30:35 -16000.923785 11.3037 FIRE: 10 00:30:35 -16006.544051 4.1537 FIRE: 11 00:30:35 -16007.372064 4.3796 FIRE: 12 00:30:35 -16007.809524 2.9589 FIRE: 13 00:30:35 -16008.323256 1.5267 FIRE: 14 00:30:35 -16008.572661 2.5780 FIRE: 15 00:30:35 -16008.597109 3.3458 FIRE: 16 00:30:35 -16008.634041 3.1272 FIRE: 17 00:30:35 -16008.698429 2.7069 FIRE: 18 00:30:35 -16008.774349 2.1184 FIRE: 19 00:30:35 -16008.844634 1.4116 FIRE: 20 00:30:35 -16008.896934 0.8622 FIRE: 21 00:30:35 -16008.929145 1.1473 FIRE: 22 00:30:35 -16008.950088 1.4745 FIRE: 23 00:30:35 -16008.974802 1.6371 FIRE: 24 00:30:35 -16009.014623 1.5705 FIRE: 25 00:30:35 -16009.072815 1.2431 FIRE: 26 00:30:35 -16009.138172 0.6924 FIRE: 27 00:30:35 -16009.188626 0.9947 FIRE: 28 00:30:35 -16009.213725 1.1708 FIRE: 29 00:30:35 -16009.228042 0.8767 FIRE: 30 00:30:35 -16009.231967 0.8127 FIRE: 31 00:30:35 -16009.238711 0.6895 FIRE: 32 00:30:35 -16009.246391 0.5164 FIRE: 33 00:30:35 -16009.252919 0.3071 FIRE: 34 00:30:35 -16009.256662 0.1278 FIRE: 35 00:30:35 -16009.257188 0.2084 FIRE: 36 00:30:35 -16009.257258 0.2049 FIRE: 37 00:30:35 -16009.257396 0.1980 FIRE: 38 00:30:35 -16009.257595 0.1879 FIRE: 39 00:30:35 -16009.257846 0.1747 FIRE: 40 00:30:36 -16009.258139 0.1590 FIRE: 41 00:30:36 -16009.258462 0.1410 FIRE: 42 00:30:36 -16009.258804 0.1215 FIRE: 43 00:30:36 -16009.259194 0.1004 FIRE: 44 00:30:36 -16009.259625 0.0915 FIRE: 45 00:30:36 -16009.260095 0.0897 FIRE: 46 00:30:36 -16009.260607 0.0979 FIRE: 47 00:30:36 -16009.261176 0.1319 FIRE: 48 00:30:36 -16009.261835 0.1573 FIRE: 49 00:30:36 -16009.262627 0.1689 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -667.093527 Iterations: 337 Function evaluations: 632 Current VFE: -667.093526819 Energy of Supercell: -15388.1169907 Unrelaxed Cell Volume: 8415.84410034 Current Relaxed Cell Volume: 8207.22701545 Current Relaxation Volume: 208.617084894 Current Cell: [[ 2.54118258e+01 0.00000000e+00 0.00000000e+00] [-7.08674345e-04 1.79713328e+01 0.00000000e+00] [-4.35159759e-04 -2.00773489e-04 1.79713329e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:30:50 -16019.589876 1.3891 FIRE: 1 00:30:50 -16019.615057 1.2254 FIRE: 2 00:30:50 -16019.645641 0.2993 FIRE: 3 00:30:50 -16019.635384 0.9293 FIRE: 4 00:30:50 -16019.643222 0.7285 FIRE: 5 00:30:50 -16019.652299 0.3789 FIRE: 6 00:30:50 -16019.655475 0.2060 FIRE: 7 00:30:50 -16019.655626 0.1996 FIRE: 8 00:30:50 -16019.655913 0.1873 FIRE: 9 00:30:50 -16019.656306 0.1703 FIRE: 10 00:30:50 -16019.656775 0.1502 FIRE: 11 00:30:50 -16019.657288 0.1329 FIRE: 12 00:30:50 -16019.657827 0.1354 FIRE: 13 00:30:50 -16019.658388 0.1457 FIRE: 14 00:30:50 -16019.659044 0.1670 FIRE: 15 00:30:50 -16019.659828 0.1776 FIRE: 16 00:30:50 -16019.660767 0.1721 FIRE: 17 00:30:50 -16019.661858 0.1468 FIRE: 18 00:30:50 -16019.663039 0.1017 FIRE: 19 00:30:50 -16019.664204 0.0621 FIRE: 20 00:30:50 -16019.665278 0.0687 FIRE: 21 00:30:50 -16019.666238 0.0536 FIRE: 22 00:30:50 -16019.666955 0.0235 FIRE: 23 00:30:50 -16019.667197 0.0470 FIRE: 24 00:30:50 -16019.667210 0.0433 FIRE: 25 00:30:50 -16019.667231 0.0363 FIRE: 26 00:30:50 -16019.667255 0.0270 FIRE: 27 00:30:50 -16019.667275 0.0170 FIRE: 28 00:30:50 -16019.667290 0.0192 FIRE: 29 00:30:50 -16019.667301 0.0253 FIRE: 30 00:30:50 -16019.667312 0.0302 FIRE: 31 00:30:50 -16019.667329 0.0298 FIRE: 32 00:30:50 -16019.667352 0.0230 FIRE: 33 00:30:50 -16019.667377 0.0117 FIRE: 34 00:30:50 -16019.667392 0.0073 FIRE: 35 00:30:50 -16019.667398 0.0197 FIRE: 36 00:30:50 -16019.667399 0.0184 FIRE: 37 00:30:50 -16019.667400 0.0159 FIRE: 38 00:30:50 -16019.667403 0.0124 FIRE: 39 00:30:50 -16019.667405 0.0081 FIRE: 40 00:30:50 -16019.667406 0.0033 FIRE: 41 00:30:50 -16019.667407 0.0027 FIRE: 42 00:30:50 -16019.667407 0.0052 FIRE: 43 00:30:50 -16019.667407 0.0051 FIRE: 44 00:30:50 -16019.667407 0.0049 FIRE: 45 00:30:50 -16019.667407 0.0046 FIRE: 46 00:30:50 -16019.667407 0.0043 FIRE: 47 00:30:50 -16019.667408 0.0038 FIRE: 48 00:30:50 -16019.667408 0.0033 FIRE: 49 00:30:50 -16019.667408 0.0027 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -667.171626 Iterations: 349 Function evaluations: 635 Current VFE: -667.171625819 Energy of Supercell: -15388.1169907 Unrelaxed Cell Volume: 8415.84410034 Current Relaxed Cell Volume: 8207.1992884 Current Relaxation Volume: 208.644811937 Current Cell: [[ 2.54140463e+01 0.00000000e+00 0.00000000e+00] [-1.56940444e-05 1.79705171e+01 0.00000000e+00] [-4.09081479e-05 -3.84142657e-04 1.79705177e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 00:31:04 -16019.667975 0.0092 FIRE: 1 00:31:04 -16019.667980 0.0061 FIRE: 2 00:31:04 -16019.667982 0.0022 FIRE: 3 00:31:04 -16019.667983 0.0041 FIRE: 4 00:31:04 -16019.667983 0.0033 FIRE: 5 00:31:04 -16019.667983 0.0020 FIRE: 6 00:31:04 -16019.667984 0.0019 FIRE: 7 00:31:04 -16019.667984 0.0030 FIRE: 8 00:31:04 -16019.667984 0.0033 FIRE: 9 00:31:04 -16019.667985 0.0027 FIRE: 10 00:31:04 -16019.667985 0.0015 FIRE: 11 00:31:04 -16019.667985 0.0010 FIRE: 12 00:31:04 -16019.667986 0.0018 FIRE: 13 00:31:04 -16019.667986 0.0018 FIRE: 14 00:31:04 -16019.667986 0.0010 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: -667.171646 Iterations: 247 Function evaluations: 487 Current VFE: -667.171645916 Energy of Supercell: -15388.1169907 Unrelaxed Cell Volume: 8415.84410034 Current Relaxed Cell Volume: 8207.19933749 Current Relaxation Volume: 208.644762851 Current Cell: [[ 2.54140637e+01 0.00000000e+00 0.00000000e+00] [-1.42515819e-05 1.79705116e+01 0.00000000e+00] [ 2.69706439e-06 -4.55326080e-06 1.79705110e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 00:31:16 -16019.667995 0.0021 FIRE: 1 00:31:16 -16019.667995 0.0024 FIRE: 2 00:31:16 -16019.667996 0.0005 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -667.171646 Iterations: 154 Function evaluations: 338 Current VFE: -667.171646075 Energy of Supercell: -15388.1169907 Unrelaxed Cell Volume: 8415.84410034 Current Relaxed Cell Volume: 8207.19921361 Current Relaxation Volume: 208.644886727 Current Cell: [[ 2.54140636e+01 0.00000000e+00 0.00000000e+00] [-5.99739556e-07 1.79705112e+01 0.00000000e+00] [ 3.33794327e-06 -5.33183501e-06 1.79705112e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 00:31:25 -16019.667996 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -667.171646 Iterations: 134 Function evaluations: 308 Step Time Energy fmax FIRE: 0 00:31:33 -16019.667996 0.0005 FIRE: 1 00:31:33 -16019.667996 0.0010 FIRE: 2 00:31:33 -16019.667996 0.0004 FIRE: 3 00:31:33 -16019.667996 0.0005 FIRE: 4 00:31:33 -16019.667996 0.0004 FIRE: 5 00:31:33 -16019.667996 0.0003 FIRE: 6 00:31:33 -16019.667996 0.0001 FIRE: 7 00:31:33 -16019.667996 0.0003 FIRE: 8 00:31:33 -16019.667996 0.0003 FIRE: 9 00:31:33 -16019.667996 0.0003 FIRE: 10 00:31:33 -16019.667996 0.0002 FIRE: 11 00:31:33 -16019.667996 0.0002 FIRE: 12 00:31:33 -16019.667996 0.0002 FIRE: 13 00:31:33 -16019.667996 0.0001 FIRE: 14 00:31:33 -16019.667996 0.0001 FIRE: 15 00:31:33 -16019.667996 0.0001 FIRE: 16 00:31:33 -16019.667996 0.0001 FIRE: 17 00:31:33 -16019.667996 0.0001 FIRE: 18 00:31:33 -16019.667996 0.0001 FIRE: 19 00:31:33 -16019.667996 0.0001 Optimization terminated successfully. Current function value: -667.171646 Iterations: 192 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -667.171646128 Vacancy Formation Energy (unrelaxed): 35.6206411822 Unrelaxed Cell Volume: 8415.84410034 Relaxed Cell Volume: 8207.19921361 Relaxation Volume: 208.644886727 Relaxed Cell Vector: [25.414063607357427, -6.222284991563717e-07, 17.970511168644535, 3.337955242515417e-06, -5.3318169622372165e-06, 17.970511217780583] Unrelaxed Cell Vector: [20.34069997074, 0.0, 20.34069997074, 0.0, 0.0, 20.34069997074] Relaxed Cell: [[ 2.54140636e+01 0.00000000e+00 0.00000000e+00] [-6.22228499e-07 1.79705112e+01 0.00000000e+00] [ 3.33795524e-06 -5.33181696e-06 1.79705112e+01]] Unrelaxed Cell: [[20.34069997 0. 0. ] [ 0. 20.34069997 0. ] [ 0. 0. 20.34069997]] Supercell Size: 7 Unrelaxed Cell: [[23.73081663 0. 0. ] [ 0. 23.73081663 0. ] [ 0. 0. 23.73081663]] Unrelaxed Cell Vector: [23.73081663253, 0.0, 23.73081663253, 0.0, 0.0, 23.73081663253] Unrelaxed Cell Energy: -24435.7598509 Energy of Unrelaxed Cell With Vacancy: -24435.7598509 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:31:45 -24364.518569 8.1194 FIRE: 1 00:31:45 -24367.608431 4.6811 FIRE: 2 00:31:45 -24370.061045 2.2929 FIRE: 3 00:31:45 -24371.982188 2.0783 FIRE: 4 00:31:45 -24373.583211 1.5148 FIRE: 5 00:31:45 -24374.952514 1.3468 FIRE: 6 00:31:45 -24376.271536 1.2371 FIRE: 7 00:31:45 -24377.703719 1.3421 FIRE: 8 00:31:45 -24379.274549 1.2929 FIRE: 9 00:31:45 -24380.718602 1.3575 FIRE: 10 00:31:45 -24381.907617 1.2653 FIRE: 11 00:31:45 -24382.928406 0.9889 FIRE: 12 00:31:45 -24383.871778 1.1527 FIRE: 13 00:31:45 -24384.789250 0.8063 FIRE: 14 00:31:45 -24385.601101 0.5613 FIRE: 15 00:31:45 -24386.173817 0.4403 FIRE: 16 00:31:45 -24386.429073 0.6457 FIRE: 17 00:31:45 -24386.373906 0.5195 FIRE: 18 00:31:45 -24386.209243 2.1903 FIRE: 19 00:31:45 -24386.381316 2.1318 FIRE: 20 00:31:45 -24386.538599 1.0185 FIRE: 21 00:31:45 -24386.596742 0.6387 FIRE: 22 00:31:45 -24386.600106 0.5675 FIRE: 23 00:31:45 -24386.605752 0.4343 FIRE: 24 00:31:45 -24386.612054 0.2573 FIRE: 25 00:31:45 -24386.617705 0.2113 FIRE: 26 00:31:45 -24386.622515 0.2042 FIRE: 27 00:31:45 -24386.627467 0.2300 FIRE: 28 00:31:45 -24386.633803 0.2810 FIRE: 29 00:31:45 -24386.643077 0.2527 FIRE: 30 00:31:45 -24386.655254 0.1798 FIRE: 31 00:31:45 -24386.668868 0.1825 FIRE: 32 00:31:45 -24386.682674 0.2397 FIRE: 33 00:31:45 -24386.698339 0.3215 FIRE: 34 00:31:45 -24386.718180 0.2251 FIRE: 35 00:31:45 -24386.739740 0.1266 FIRE: 36 00:31:45 -24386.760294 0.2118 FIRE: 37 00:31:45 -24386.783222 0.1071 FIRE: 38 00:31:45 -24386.803818 0.2128 FIRE: 39 00:31:45 -24386.822076 0.1570 FIRE: 40 00:31:45 -24386.834529 0.2612 FIRE: 41 00:31:45 -24386.843286 0.0928 FIRE: 42 00:31:45 -24386.841394 0.3046 FIRE: 43 00:31:45 -24386.843731 0.1678 FIRE: 44 00:31:45 -24386.845111 0.0474 FIRE: 45 00:31:45 -24386.845168 0.0473 FIRE: 46 00:31:45 -24386.845278 0.0470 FIRE: 47 00:31:45 -24386.845434 0.0466 FIRE: 48 00:31:45 -24386.845629 0.0461 FIRE: 49 00:31:45 -24386.845858 0.0455 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -724.116870 Iterations: 239 Function evaluations: 483 Current VFE: -724.116869716 Energy of Supercell: -24435.7598509 Unrelaxed Cell Volume: 13364.0487334 Current Relaxed Cell Volume: 13143.9349071 Current Relaxation Volume: 220.11382628 Current Cell: [[ 2.12305231e+01 0.00000000e+00 0.00000000e+00] [-2.13584406e-04 2.12305227e+01 0.00000000e+00] [ 4.45559168e-04 6.33791166e-04 2.91611078e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:32:05 -25124.256079 78.8842 FIRE: 1 00:32:05 -25184.142450 46.6284 FIRE: 2 00:32:05 -25231.780963 27.3551 FIRE: 3 00:32:05 -25271.267095 24.2144 FIRE: 4 00:32:05 -25304.755695 22.9239 FIRE: 5 00:32:05 -25333.373364 21.1741 FIRE: 6 00:32:05 -25357.716898 18.9447 FIRE: 7 00:32:05 -25378.132562 16.2828 FIRE: 8 00:32:05 -25394.907058 13.2441 FIRE: 9 00:32:05 -25408.291978 9.9163 FIRE: 10 00:32:05 -25418.541128 6.5767 FIRE: 11 00:32:05 -25425.923833 7.7607 FIRE: 12 00:32:05 -25430.720013 8.9137 FIRE: 13 00:32:05 -25433.225295 8.5874 FIRE: 14 00:32:05 -25433.760554 7.1875 FIRE: 15 00:32:05 -25440.068835 3.2486 FIRE: 16 00:32:05 -25441.269205 4.0586 FIRE: 17 00:32:05 -25442.195784 1.6158 FIRE: 18 00:32:05 -25442.478746 3.3648 FIRE: 19 00:32:05 -25442.593695 2.8135 FIRE: 20 00:32:05 -25442.751779 1.8455 FIRE: 21 00:32:05 -25442.869797 0.9970 FIRE: 22 00:32:05 -25442.929314 1.5155 FIRE: 23 00:32:05 -25442.985476 1.8697 FIRE: 24 00:32:05 -25443.087028 1.8412 FIRE: 25 00:32:05 -25443.225062 1.4254 FIRE: 26 00:32:05 -25443.360394 0.6265 FIRE: 27 00:32:05 -25443.434440 1.1869 FIRE: 28 00:32:05 -25443.472596 1.4112 FIRE: 29 00:32:05 -25443.528356 0.9131 FIRE: 30 00:32:05 -25443.558658 0.5430 FIRE: 31 00:32:05 -25443.563969 0.4810 FIRE: 32 00:32:05 -25443.572262 0.3667 FIRE: 33 00:32:05 -25443.580170 0.2323 FIRE: 34 00:32:05 -25443.585254 0.2758 FIRE: 35 00:32:05 -25443.587613 0.3352 FIRE: 36 00:32:05 -25443.589331 0.3474 FIRE: 37 00:32:05 -25443.592121 0.3123 FIRE: 38 00:32:05 -25443.596619 0.2279 FIRE: 39 00:32:05 -25443.601465 0.1539 FIRE: 40 00:32:05 -25443.604474 0.1249 FIRE: 41 00:32:05 -25443.605336 0.1551 FIRE: 42 00:32:05 -25443.605725 0.1459 FIRE: 43 00:32:05 -25443.606390 0.1295 FIRE: 44 00:32:05 -25443.607141 0.1066 FIRE: 45 00:32:05 -25443.607779 0.0787 FIRE: 46 00:32:05 -25443.608169 0.0484 FIRE: 47 00:32:05 -25443.608317 0.0689 FIRE: 48 00:32:05 -25443.608366 0.1004 FIRE: 49 00:32:05 -25443.608391 0.0987 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1081.869101 Iterations: 196 Function evaluations: 415 Current VFE: -1081.86910131 Energy of Supercell: -24435.7598509 Unrelaxed Cell Volume: 13364.0487334 Current Relaxed Cell Volume: 13033.2076782 Current Relaxation Volume: 330.84105519 Current Cell: [[ 2.09666826e+01 0.00000000e+00 0.00000000e+00] [-2.21156614e-04 2.09666831e+01 0.00000000e+00] [ 4.53456347e-04 6.13293641e-04 2.96477585e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:32:22 -25482.008311 2.0398 FIRE: 1 00:32:22 -25482.061738 1.6255 FIRE: 2 00:32:22 -25482.121054 0.4099 FIRE: 3 00:32:22 -25482.100613 1.2172 FIRE: 4 00:32:22 -25482.115210 0.9447 FIRE: 5 00:32:22 -25482.131940 0.5204 FIRE: 6 00:32:22 -25482.137352 0.2629 FIRE: 7 00:32:22 -25482.137607 0.2545 FIRE: 8 00:32:22 -25482.138084 0.2384 FIRE: 9 00:32:22 -25482.138728 0.2160 FIRE: 10 00:32:22 -25482.139470 0.1894 FIRE: 11 00:32:23 -25482.140254 0.1834 FIRE: 12 00:32:23 -25482.141045 0.1861 FIRE: 13 00:32:23 -25482.141843 0.1860 FIRE: 14 00:32:23 -25482.142761 0.2063 FIRE: 15 00:32:23 -25482.143862 0.2234 FIRE: 16 00:32:23 -25482.145203 0.2185 FIRE: 17 00:32:23 -25482.146782 0.1864 FIRE: 18 00:32:23 -25482.148491 0.1268 FIRE: 19 00:32:23 -25482.150154 0.0753 FIRE: 20 00:32:23 -25482.151693 0.0858 FIRE: 21 00:32:23 -25482.153158 0.0696 FIRE: 22 00:32:23 -25482.154417 0.0367 FIRE: 23 00:32:23 -25482.155134 0.0541 FIRE: 24 00:32:23 -25482.155408 0.0773 FIRE: 25 00:32:23 -25482.155445 0.0710 FIRE: 26 00:32:23 -25482.155508 0.0594 FIRE: 27 00:32:23 -25482.155579 0.0445 FIRE: 28 00:32:23 -25482.155644 0.0401 FIRE: 29 00:32:23 -25482.155699 0.0445 FIRE: 30 00:32:23 -25482.155751 0.0505 FIRE: 31 00:32:23 -25482.155808 0.0523 FIRE: 32 00:32:23 -25482.155882 0.0441 FIRE: 33 00:32:23 -25482.155962 0.0270 FIRE: 34 00:32:23 -25482.156024 0.0112 FIRE: 35 00:32:23 -25482.156053 0.0256 FIRE: 36 00:32:23 -25482.156068 0.0322 FIRE: 37 00:32:23 -25482.156079 0.0222 FIRE: 38 00:32:23 -25482.156081 0.0213 FIRE: 39 00:32:23 -25482.156085 0.0197 FIRE: 40 00:32:23 -25482.156089 0.0173 FIRE: 41 00:32:23 -25482.156094 0.0145 FIRE: 42 00:32:23 -25482.156098 0.0115 FIRE: 43 00:32:23 -25482.156102 0.0096 FIRE: 44 00:32:23 -25482.156106 0.0106 FIRE: 45 00:32:23 -25482.156111 0.0105 FIRE: 46 00:32:23 -25482.156116 0.0088 FIRE: 47 00:32:23 -25482.156121 0.0054 FIRE: 48 00:32:23 -25482.156124 0.0034 FIRE: 49 00:32:23 -25482.156125 0.0059 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1082.017556 Iterations: 371 Function evaluations: 680 Current VFE: -1082.01755587 Energy of Supercell: -24435.7598509 Unrelaxed Cell Volume: 13364.0487334 Current Relaxed Cell Volume: 13033.1476629 Current Relaxation Volume: 330.901070495 Current Cell: [[ 2.09658110e+01 0.00000000e+00 0.00000000e+00] [-4.85989557e-04 2.09658101e+01 0.00000000e+00] [ 2.26115405e-04 7.98989217e-05 2.96500890e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 00:32:47 -25482.156766 0.0093 FIRE: 1 00:32:47 -25482.156762 0.0174 FIRE: 2 00:32:47 -25482.156770 0.0023 FIRE: 3 00:32:47 -25482.156765 0.0168 FIRE: 4 00:32:47 -25482.156767 0.0129 FIRE: 5 00:32:47 -25482.156770 0.0062 FIRE: 6 00:32:47 -25482.156771 0.0027 FIRE: 7 00:32:47 -25482.156771 0.0026 FIRE: 8 00:32:47 -25482.156771 0.0023 FIRE: 9 00:32:47 -25482.156771 0.0020 FIRE: 10 00:32:47 -25482.156771 0.0016 FIRE: 11 00:32:47 -25482.156771 0.0012 FIRE: 12 00:32:47 -25482.156771 0.0010 FIRE: 13 00:32:47 -25482.156771 0.0016 FIRE: 14 00:32:47 -25482.156772 0.0020 FIRE: 15 00:32:48 -25482.156772 0.0023 FIRE: 16 00:32:48 -25482.156772 0.0023 FIRE: 17 00:32:48 -25482.156772 0.0020 FIRE: 18 00:32:48 -25482.156772 0.0013 FIRE: 19 00:32:48 -25482.156773 0.0006 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1082.017585 Iterations: 373 Function evaluations: 655 Current VFE: -1082.01758487 Energy of Supercell: -24435.7598509 Unrelaxed Cell Volume: 13364.0487334 Current Relaxed Cell Volume: 13033.1490318 Current Relaxation Volume: 330.899701616 Current Cell: [[ 2.09658081e+01 0.00000000e+00 0.00000000e+00] [-1.68035811e-06 2.09658079e+01 0.00000000e+00] [-7.52990017e-07 2.11260909e-06 2.96500993e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 00:33:11 -25482.156795 0.0021 FIRE: 1 00:33:11 -25482.156795 0.0016 FIRE: 2 00:33:11 -25482.156795 0.0024 FIRE: 3 00:33:11 -25482.156795 0.0006 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1082.017586 Iterations: 114 Function evaluations: 283 Current VFE: -1082.01758574 Energy of Supercell: -24435.7598509 Unrelaxed Cell Volume: 13364.0487334 Current Relaxed Cell Volume: 13033.148857 Current Relaxation Volume: 330.899876413 Current Cell: [[ 2.09658077e+01 0.00000000e+00 0.00000000e+00] [-1.73841917e-06 2.09658076e+01 0.00000000e+00] [-7.63306586e-07 2.11923095e-06 2.96501000e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 00:33:23 -25482.156795 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1082.017586 Iterations: 121 Function evaluations: 281 Step Time Energy fmax FIRE: 0 00:33:34 -25482.156795 0.0006 FIRE: 1 00:33:34 -25482.156796 0.0004 FIRE: 2 00:33:34 -25482.156796 0.0008 FIRE: 3 00:33:34 -25482.156796 0.0005 FIRE: 4 00:33:34 -25482.156796 0.0007 FIRE: 5 00:33:34 -25482.156796 0.0005 FIRE: 6 00:33:34 -25482.156796 0.0002 FIRE: 7 00:33:34 -25482.156796 0.0002 FIRE: 8 00:33:34 -25482.156796 0.0002 FIRE: 9 00:33:34 -25482.156796 0.0002 FIRE: 10 00:33:34 -25482.156796 0.0002 FIRE: 11 00:33:34 -25482.156796 0.0002 FIRE: 12 00:33:34 -25482.156796 0.0001 FIRE: 13 00:33:34 -25482.156796 0.0001 FIRE: 14 00:33:34 -25482.156796 0.0001 FIRE: 15 00:33:34 -25482.156796 0.0001 FIRE: 16 00:33:34 -25482.156796 0.0002 FIRE: 17 00:33:34 -25482.156796 0.0001 FIRE: 18 00:33:34 -25482.156796 0.0001 FIRE: 19 00:33:34 -25482.156796 0.0001 Optimization terminated successfully. Current function value: -1082.017586 Iterations: 157 Function evaluations: 394 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -1082.01758599 Vacancy Formation Energy (unrelaxed): 35.6206411821 Unrelaxed Cell Volume: 13364.0487334 Relaxed Cell Volume: 13033.148857 Relaxation Volume: 330.899876413 Relaxed Cell Vector: [20.965807607409126, -1.7306775917885626e-06, 20.965807224341013, -7.700867535608952e-07, 2.193847666098126e-06, 29.650100368053277] Unrelaxed Cell Vector: [23.73081663253, 0.0, 23.73081663253, 0.0, 0.0, 23.73081663253] Relaxed Cell: [[ 2.09658076e+01 0.00000000e+00 0.00000000e+00] [-1.73067759e-06 2.09658072e+01 0.00000000e+00] [-7.70086754e-07 2.19384767e-06 2.96501004e+01]] Unrelaxed Cell: [[23.73081663 0. 0. ] [ 0. 23.73081663 0. ] [ 0. 0. 23.73081663]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [35.620641182185864, 35.620641182182226, 35.62064118209673] Formation Energy By Size: [-369.9175739650782, -667.171646128485, -1082.0175859918272] Relaxation Volume By Size: [121.04246579325081, 208.64488672699372, 330.8998764134867] [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: [35.62064118 35.62064118] Fitting Results: (array([3.56206412e+01, 1.07928505e-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: [-369.91757397 -667.17164613] Fitting Results: (array([-1075.48767932, 88196.26316936]), 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: [121.04246579 208.64488673] Fitting Results: (array([ 328.97788252, -25991.92709023]), 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: [35.62064118 35.62064118] Fitting Results: (array([3.56206412e+01, 4.98684402e-08]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ -667.17164613 -1082.01758599] Fitting Results: (array([ -1787.58233411, 242008.70860311]), 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: [208.64488673 330.89987641] Fitting Results: (array([ 538.82962265, -71319.90295979]), 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: [35.62064118 35.62064118 35.62064118] Fitting Results: (array([3.56206412e+01, 1.52427971e-08]), array([1.97930349e-21]), 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: [ -369.91757397 -667.17164613 -1082.01758599] Fitting Results: (array([ -1394.71798395, 132842.47769804]), array([19667.97720727]), 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: [121.04246579 208.64488673 330.89987641] Fitting Results: (array([ 423.05390805, -39149.00634423]), array([1708.08466765]), 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: [35.62064118 35.62064118 35.62064118] Fitting Results: (array([ 3.56206412e+01, 3.11570330e-07, -1.26324838e-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: [ -369.91757397 -667.17164613 -1082.01758599] Fitting Results: (array([-2.53413318e+03, 1.06694740e+06, -3.98210222e+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: [121.04246579 208.64488673 330.89987641] Fitting Results: (array([ 7.58835479e+02, -3.14426374e+05, 1.17351124e+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: [35.62064118 35.62064118 35.62064118] Fitting Results: (array([ 3.56206412e+01, 1.69252620e-07, -2.96137810e-06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ -369.91757397 -667.17164613 -1082.01758599] Fitting Results: (array([-2.32928199e+03, 6.18323296e+05, -9.33506859e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [121.04246579 208.64488673 330.89987641] Fitting Results: (array([ 6.98466569e+02, -1.82218462e+05, 2.75101122e+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: [35.62064118 35.62064118 35.62064118] Fitting Results: (array([ 3.56206412e+01, 1.22280575e-07, -9.59655736e-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: [ -369.91757397 -667.17164613 -1082.01758599] Fitting Results: (array([-2.19589349e+03, 4.70254644e+05, -3.02509569e+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: [121.04246579 208.64488673 330.89987641] Fitting Results: (array([ 6.59157455e+02, -1.38583161e+05, 8.91484847e+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([35.62064118217723, 35.62064118195134]) list([35.62064118207597]) list([35.6206411817145]) list([35.620641181779476]) list([35.62064118182181])] Formation Energy Fits By Size: [list([-1075.4876793199778, -1787.582334105858]) list([-1394.7179839470339]) list([-2534.133181865247]) list([-2329.2819949755626]) list([-2195.8934893729893])] Relaxation Volume Fits By Size: [list([328.97788251510207, 538.8296226519315]) list([423.053908054911]) list([758.8354792469938]) list([698.4665693710714]) list([659.1574552991954])] [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" 35.62064118195134 "source-unit" "eV" "source-std-uncert-value" 2.517118650910065e-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" 3.39011666179 "source-unit" "angstrom" } "host-b" { "source-value" 3.39011666179 "source-unit" "angstrom" } "host-c" { "source-value" 3.39011666179 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 35.62064118205731 "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" 3.39011666179 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.39011666179 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.39011666179 "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" [ "Mo" ] } } { "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" -1787.582334105858 "source-unit" "eV" "source-std-uncert-value" 746.550847759389 } "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" 3.39011666179 "source-unit" "angstrom" } "host-b" { "source-value" 3.39011666179 "source-unit" "angstrom" } "host-c" { "source-value" 3.39011666179 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 35.62064118205731 "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" 3.39011666179 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.39011666179 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.39011666179 "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" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 538.8296226519315 "source-unit" "angstrom^3" "source-std-uncert-value" 220.0058565950846 } "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" 3.39011666179 "source-unit" "angstrom" } "host-b" { "source-value" 3.39011666179 "source-unit" "angstrom" } "host-c" { "source-value" 3.39011666179 "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" [ "Mo" ] } } ]