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 Morse_Shifted_GirifalcoWeizer_1959HighCutoff_W__MO_646516726498_004 [3.153576523065567] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.76788262 0. 0. ] [ 0. 15.76788262 0. ] [ 0. 0. 15.76788262]] Unrelaxed Cell Vector: [15.767882615327835, 0.0, 15.767882615327835, 0.0, 0.0, 15.767882615327835] Unrelaxed Cell Energy: -2205.952128432251 Energy of Unrelaxed Cell With Vacancy: -2205.952128432251 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:42 -2188.304511* 2.2635 FIRE: 1 18:32:42 -2188.693471* 1.8056 FIRE: 2 18:32:42 -2189.208643* 1.0925 FIRE: 3 18:32:42 -2189.666814* 0.8695 FIRE: 4 18:32:42 -2190.047399* 0.7117 FIRE: 5 18:32:42 -2190.310226* 0.4451 FIRE: 6 18:32:42 -2190.431557* 0.5137 FIRE: 7 18:32:42 -2190.458235* 0.4634 FIRE: 8 18:32:42 -2190.505711* 0.3997 FIRE: 9 18:32:42 -2190.564143* 0.3374 FIRE: 10 18:32:42 -2190.622861* 0.2545 FIRE: 11 18:32:42 -2190.673338* 0.1851 FIRE: 12 18:32:42 -2190.711105* 0.1712 FIRE: 13 18:32:42 -2190.735712* 0.1673 FIRE: 14 18:32:42 -2190.750203* 0.2226 FIRE: 15 18:32:42 -2190.755934* 0.3349 FIRE: 16 18:32:42 -2190.757387* 0.3295 FIRE: 17 18:32:42 -2190.760190* 0.3187 FIRE: 18 18:32:42 -2190.764150* 0.3029 FIRE: 19 18:32:42 -2190.768997* 0.2822 FIRE: 20 18:32:42 -2190.774413* 0.2573 FIRE: 21 18:32:42 -2190.780061* 0.2287 FIRE: 22 18:32:42 -2190.785617* 0.1970 FIRE: 23 18:32:42 -2190.791313* 0.1595 FIRE: 24 18:32:42 -2190.796737* 0.1166 FIRE: 25 18:32:42 -2190.801460* 0.0958 FIRE: 26 18:32:42 -2190.805203* 0.0851 FIRE: 27 18:32:42 -2190.808033* 0.0710 FIRE: 28 18:32:42 -2190.810384* 0.0618 FIRE: 29 18:32:42 -2190.812842* 0.0775 FIRE: 30 18:32:42 -2190.815779* 0.0832 FIRE: 31 18:32:42 -2190.818965* 0.0716 FIRE: 32 18:32:42 -2190.821408* 0.0488 FIRE: 33 18:32:42 -2190.821723* 0.0407 FIRE: 34 18:32:42 -2190.821850* 0.0395 FIRE: 35 18:32:42 -2190.822082* 0.0372 FIRE: 36 18:32:42 -2190.822379* 0.0339 FIRE: 37 18:32:42 -2190.822693* 0.0297 FIRE: 38 18:32:42 -2190.822978* 0.0248 FIRE: 39 18:32:42 -2190.823205* 0.0210 FIRE: 40 18:32:42 -2190.823362* 0.0222 FIRE: 41 18:32:42 -2190.823472* 0.0220 FIRE: 42 18:32:42 -2190.823548* 0.0195 FIRE: 43 18:32:42 -2190.823615* 0.0144 FIRE: 44 18:32:42 -2190.823693* 0.0132 FIRE: 45 18:32:42 -2190.823781* 0.0137 FIRE: 46 18:32:42 -2190.823858* 0.0130 FIRE: 47 18:32:42 -2190.823901* 0.0202 FIRE: 48 18:32:42 -2190.823913* 0.0194 FIRE: 49 18:32:42 -2190.823935* 0.0178 FIRE: 50 18:32:42 -2190.823962* 0.0156 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.295093 Iterations: 328 Function evaluations: 612 Current VFE: 6.295093391266164 Energy of Supercell: -2205.952128432251 Unrelaxed Cell Volume: 3920.3075094926658 Current Relaxed Cell Volume: 3914.380551779282 Current Relaxation Volume: 5.926957713383672 Current Cell: [[1.57599255e+01 0.00000000e+00 0.00000000e+00] [4.53508522e-05 1.57599310e+01 0.00000000e+00] [5.89979695e-05 5.18221158e-05 1.57599405e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:03 -2190.833227* 0.0200 FIRE: 1 18:33:03 -2190.833273* 0.0155 FIRE: 2 18:33:03 -2190.833329* 0.0079 FIRE: 3 18:33:03 -2190.833355* 0.0041 FIRE: 4 18:33:03 -2190.833350* 0.0065 FIRE: 5 18:33:03 -2190.833352* 0.0060 FIRE: 6 18:33:03 -2190.833357* 0.0050 FIRE: 7 18:33:03 -2190.833362* 0.0036 FIRE: 8 18:33:03 -2190.833366* 0.0020 FIRE: 9 18:33:03 -2190.833368* 0.0011 FIRE: 10 18:33:03 -2190.833368* 0.0014 FIRE: 11 18:33:03 -2190.833368* 0.0014 FIRE: 12 18:33:03 -2190.833368* 0.0013 FIRE: 13 18:33:03 -2190.833368* 0.0012 FIRE: 14 18:33:03 -2190.833369* 0.0011 FIRE: 15 18:33:03 -2190.833369* 0.0010 FIRE: 16 18:33:04 -2190.833369* 0.0009 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.294951 Iterations: 355 Function evaluations: 652 Current VFE: 6.294950669126592 Energy of Supercell: -2205.952128432251 Unrelaxed Cell Volume: 3920.3075094926658 Current Relaxed Cell Volume: 3914.3671933366436 Current Relaxation Volume: 5.940316156022163 Current Cell: [[1.57599128e+01 0.00000000e+00 0.00000000e+00] [5.03023207e-07 1.57599138e+01 0.00000000e+00] [9.74728056e-07 6.92283500e-07 1.57599166e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:36 -2190.833369* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.294951 Iterations: 133 Function evaluations: 308 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:46 -2190.833369* 0.0009 FIRE: 1 18:33:46 -2190.833370* 0.0007 FIRE: 2 18:33:46 -2190.833370* 0.0004 FIRE: 3 18:33:46 -2190.833370* 0.0006 FIRE: 4 18:33:46 -2190.833370* 0.0007 FIRE: 5 18:33:46 -2190.833371* 0.0005 FIRE: 6 18:33:47 -2190.833371* 0.0003 FIRE: 7 18:33:47 -2190.833371* 0.0004 FIRE: 8 18:33:47 -2190.833371* 0.0004 FIRE: 9 18:33:47 -2190.833371* 0.0003 FIRE: 10 18:33:47 -2190.833371* 0.0003 FIRE: 11 18:33:47 -2190.833371* 0.0002 FIRE: 12 18:33:47 -2190.833371* 0.0001 FIRE: 13 18:33:47 -2190.833371* 0.0001 FIRE: 14 18:33:47 -2190.833371* 0.0001 FIRE: 15 18:33:47 -2190.833371* 0.0001 FIRE: 16 18:33:47 -2190.833371* 0.0001 FIRE: 17 18:33:47 -2190.833371* 0.0001 FIRE: 18 18:33:47 -2190.833371* 0.0001 FIRE: 19 18:33:47 -2190.833371* 0.0001 FIRE: 20 18:33:47 -2190.833371* 0.0001 Optimization terminated successfully. Current function value: 6.294949 Iterations: 178 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 6.294948981797461 Vacancy Formation Energy (unrelaxed): 8.823808513715903 Unrelaxed Cell Volume: 3920.3075094926658 Relaxed Cell Volume: 3914.3671933366436 Relaxation Volume: 5.940316156022163 Relaxed Cell Vector: [15.759914291822046, 5.090045064190718e-07, 15.759912120656725, 9.88478123340721e-07, 7.028660028903626e-07, 15.75991373783701] Unrelaxed Cell Vector: [15.767882615327835, 0.0, 15.767882615327835, 0.0, 0.0, 15.767882615327835] Relaxed Cell: [[1.57599143e+01 0.00000000e+00 0.00000000e+00] [5.09004506e-07 1.57599121e+01 0.00000000e+00] [9.88478123e-07 7.02866003e-07 1.57599137e+01]] Unrelaxed Cell: [[15.76788262 0. 0. ] [ 0. 15.76788262 0. ] [ 0. 0. 15.76788262]] Supercell Size: 6 Unrelaxed Cell: [[18.92145914 0. 0. ] [ 0. 18.92145914 0. ] [ 0. 0. 18.92145914]] Unrelaxed Cell Vector: [18.921459138393402, 0.0, 18.921459138393402, 0.0, 0.0, 18.921459138393402] Unrelaxed Cell Energy: -3811.8852779300605 Energy of Unrelaxed Cell With Vacancy: -3811.8852779300605 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:06 -3794.237661* 2.2635 FIRE: 1 18:34:06 -3794.626623* 1.8056 FIRE: 2 18:34:06 -3795.141804* 1.0925 FIRE: 3 18:34:06 -3795.600041* 0.8693 FIRE: 4 18:34:06 -3795.980765* 0.7119 FIRE: 5 18:34:06 -3796.243737* 0.4452 FIRE: 6 18:34:06 -3796.365356* 0.5132 FIRE: 7 18:34:06 -3796.392034* 0.4630 FIRE: 8 18:34:06 -3796.439495* 0.3994 FIRE: 9 18:34:06 -3796.497909* 0.3368 FIRE: 10 18:34:07 -3796.556706* 0.2539 FIRE: 11 18:34:07 -3796.607766* 0.1848 FIRE: 12 18:34:07 -3796.647385* 0.1711 FIRE: 13 18:34:07 -3796.676175* 0.1679 FIRE: 14 18:34:07 -3796.699053* 0.2196 FIRE: 15 18:34:07 -3796.718478* 0.3327 FIRE: 16 18:34:07 -3796.738709* 0.4012 FIRE: 17 18:34:07 -3796.763978* 0.3979 FIRE: 18 18:34:07 -3796.793352* 0.3049 FIRE: 19 18:34:07 -3796.817167* 0.1298 FIRE: 20 18:34:07 -3796.825591* 0.1254 FIRE: 21 18:34:07 -3796.827755* 0.1157 FIRE: 22 18:34:07 -3796.831524* 0.0972 FIRE: 23 18:34:07 -3796.835978* 0.0719 FIRE: 24 18:34:07 -3796.840148* 0.0425 FIRE: 25 18:34:07 -3796.843338* 0.0462 FIRE: 26 18:34:07 -3796.845318* 0.0679 FIRE: 27 18:34:07 -3796.846264* 0.0778 FIRE: 28 18:34:07 -3796.846504* 0.0736 FIRE: 29 18:34:07 -3796.846588* 0.0719 FIRE: 30 18:34:07 -3796.846748* 0.0685 FIRE: 31 18:34:07 -3796.846971* 0.0636 FIRE: 32 18:34:07 -3796.847236* 0.0573 FIRE: 33 18:34:07 -3796.847520* 0.0497 FIRE: 34 18:34:07 -3796.847800* 0.0411 FIRE: 35 18:34:07 -3796.848053* 0.0317 FIRE: 36 18:34:07 -3796.848281* 0.0208 FIRE: 37 18:34:07 -3796.848450* 0.0121 FIRE: 38 18:34:07 -3796.848532* 0.0097 FIRE: 39 18:34:08 -3796.848520* 0.0145 FIRE: 40 18:34:08 -3796.848523* 0.0143 FIRE: 41 18:34:08 -3796.848529* 0.0139 FIRE: 42 18:34:08 -3796.848538* 0.0132 FIRE: 43 18:34:08 -3796.848550* 0.0123 FIRE: 44 18:34:08 -3796.848563* 0.0113 FIRE: 45 18:34:08 -3796.848577* 0.0101 FIRE: 46 18:34:08 -3796.848592* 0.0087 FIRE: 47 18:34:08 -3796.848608* 0.0071 FIRE: 48 18:34:08 -3796.848625* 0.0052 FIRE: 49 18:34:08 -3796.848642* 0.0042 FIRE: 50 18:34:08 -3796.848657* 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: 6.207190 Iterations: 312 Function evaluations: 597 Current VFE: 6.207189798959462 Energy of Supercell: -3811.8852779300605 Unrelaxed Cell Volume: 6774.291376403332 Current Relaxed Cell Volume: 6768.22935511193 Current Relaxation Volume: 6.062021291401834 Current Cell: [[1.89158115e+01 0.00000000e+00 0.00000000e+00] [2.23162351e-05 1.89158105e+01 0.00000000e+00] [3.24021790e-05 1.20680818e-05 1.89158184e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:45 -3796.854280* 0.0038 FIRE: 1 18:34:45 -3796.854294* 0.0031 FIRE: 2 18:34:45 -3796.854315* 0.0027 FIRE: 3 18:34:45 -3796.854337* 0.0026 FIRE: 4 18:34:45 -3796.854357* 0.0022 FIRE: 5 18:34:45 -3796.854371* 0.0016 FIRE: 6 18:34:45 -3796.854376* 0.0022 FIRE: 7 18:34:45 -3796.854376* 0.0020 FIRE: 8 18:34:45 -3796.854377* 0.0015 FIRE: 9 18:34:45 -3796.854378* 0.0009 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.207092 Iterations: 271 Function evaluations: 524 Current VFE: 6.207091756818954 Energy of Supercell: -3811.8852779300605 Unrelaxed Cell Volume: 6774.291376403332 Current Relaxed Cell Volume: 6768.226581905126 Current Relaxation Volume: 6.064794498205629 Current Cell: [[1.89158087e+01 0.00000000e+00 0.00000000e+00] [8.39965772e-08 1.89158117e+01 0.00000000e+00] [1.05519022e-06 7.70530873e-07 1.89158123e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:13 -3796.854378* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.207092 Iterations: 127 Function evaluations: 299 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:27 -3796.854378* 0.0010 FIRE: 1 18:35:27 -3796.854378* 0.0008 FIRE: 2 18:35:27 -3796.854379* 0.0008 FIRE: 3 18:35:27 -3796.854380* 0.0007 FIRE: 4 18:35:27 -3796.854381* 0.0003 FIRE: 5 18:35:28 -3796.854381* 0.0003 FIRE: 6 18:35:28 -3796.854381* 0.0006 FIRE: 7 18:35:28 -3796.854381* 0.0006 FIRE: 8 18:35:28 -3796.854381* 0.0005 FIRE: 9 18:35:28 -3796.854381* 0.0005 FIRE: 10 18:35:28 -3796.854382* 0.0004 FIRE: 11 18:35:28 -3796.854382* 0.0003 FIRE: 12 18:35:28 -3796.854382* 0.0002 FIRE: 13 18:35:28 -3796.854382* 0.0002 FIRE: 14 18:35:28 -3796.854382* 0.0001 FIRE: 15 18:35:28 -3796.854382* 0.0001 FIRE: 16 18:35:28 -3796.854382* 0.0001 FIRE: 17 18:35:28 -3796.854382* 0.0001 FIRE: 18 18:35:28 -3796.854382* 0.0001 FIRE: 19 18:35:28 -3796.854382* 0.0001 FIRE: 20 18:35:28 -3796.854382* 0.0001 Optimization terminated successfully. Current function value: 6.207088 Iterations: 168 Function evaluations: 409 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 6.207087590969877 Vacancy Formation Energy (unrelaxed): 8.823808513712265 Unrelaxed Cell Volume: 6774.291376403332 Relaxed Cell Volume: 6768.226581905126 Relaxation Volume: 6.064794498205629 Relaxed Cell Vector: [18.91580873415627, 8.625573630401841e-08, 18.91581151309006, 1.0643986535398073e-06, 7.775498783424688e-07, 18.915814108347583] Unrelaxed Cell Vector: [18.921459138393402, 0.0, 18.921459138393402, 0.0, 0.0, 18.921459138393402] Relaxed Cell: [[1.89158087e+01 0.00000000e+00 0.00000000e+00] [8.62557363e-08 1.89158115e+01 0.00000000e+00] [1.06439865e-06 7.77549878e-07 1.89158141e+01]] Unrelaxed Cell: [[18.92145914 0. 0. ] [ 0. 18.92145914 0. ] [ 0. 0. 18.92145914]] Supercell Size: 7 Unrelaxed Cell: [[22.07503566 0. 0. ] [ 0. 22.07503566 0. ] [ 0. 0. 22.07503566]] Unrelaxed Cell Vector: [22.07503566145897, 0.0, 22.07503566145897, 0.0, 0.0, 22.07503566145897] Unrelaxed Cell Energy: -6053.132640418467 Energy of Unrelaxed Cell With Vacancy: -6053.132640418467 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:45 -6035.485023* 2.2635 FIRE: 1 18:35:45 -6035.873985* 1.8056 FIRE: 2 18:35:45 -6036.389165* 1.0925 FIRE: 3 18:35:45 -6036.847395* 0.8693 FIRE: 4 18:35:45 -6037.228110* 0.7119 FIRE: 5 18:35:46 -6037.491092* 0.4453 FIRE: 6 18:35:46 -6037.612738* 0.5133 FIRE: 7 18:35:46 -6037.639420* 0.4631 FIRE: 8 18:35:46 -6037.686889* 0.3994 FIRE: 9 18:35:46 -6037.745319* 0.3368 FIRE: 10 18:35:46 -6037.804138* 0.2539 FIRE: 11 18:35:46 -6037.855216* 0.1851 FIRE: 12 18:35:46 -6037.894828* 0.1713 FIRE: 13 18:35:46 -6037.923591* 0.1679 FIRE: 14 18:35:46 -6037.946532* 0.2198 FIRE: 15 18:35:46 -6037.966623* 0.3329 FIRE: 16 18:35:46 -6037.989256* 0.4021 FIRE: 17 18:35:46 -6038.020380* 0.4006 FIRE: 18 18:35:46 -6038.060631* 0.3108 FIRE: 19 18:35:46 -6038.099789* 0.1384 FIRE: 20 18:35:46 -6038.123095* 0.1233 FIRE: 21 18:35:46 -6038.126948* 0.1877 FIRE: 22 18:35:46 -6038.129450* 0.1700 FIRE: 23 18:35:46 -6038.133700* 0.1367 FIRE: 24 18:35:46 -6038.138473* 0.0912 FIRE: 25 18:35:46 -6038.142521* 0.0390 FIRE: 26 18:35:46 -6038.145025* 0.0305 FIRE: 27 18:35:46 -6038.145888* 0.0545 FIRE: 28 18:35:46 -6038.145951* 0.0531 FIRE: 29 18:35:46 -6038.146071* 0.0502 FIRE: 30 18:35:46 -6038.146236* 0.0461 FIRE: 31 18:35:46 -6038.146433* 0.0408 FIRE: 32 18:35:46 -6038.146643* 0.0346 FIRE: 33 18:35:46 -6038.146852* 0.0276 FIRE: 34 18:35:46 -6038.147047* 0.0201 FIRE: 35 18:35:46 -6038.147239* 0.0136 FIRE: 36 18:35:47 -6038.147423* 0.0112 FIRE: 37 18:35:47 -6038.147602* 0.0146 FIRE: 38 18:35:47 -6038.147789* 0.0159 FIRE: 39 18:35:47 -6038.147999* 0.0168 FIRE: 40 18:35:47 -6038.148234* 0.0182 FIRE: 41 18:35:47 -6038.148469* 0.0158 FIRE: 42 18:35:47 -6038.148660* 0.0098 FIRE: 43 18:35:47 -6038.148781* 0.0160 FIRE: 44 18:35:47 -6038.148850* 0.0167 FIRE: 45 18:35:47 -6038.148878* 0.0101 FIRE: 46 18:35:47 -6038.148886* 0.0095 FIRE: 47 18:35:47 -6038.148901* 0.0085 FIRE: 48 18:35:47 -6038.148920* 0.0070 FIRE: 49 18:35:47 -6038.148941* 0.0052 FIRE: 50 18:35:47 -6038.148959* 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: 6.156257 Iterations: 444 Function evaluations: 797 Current VFE: 6.156256714400115 Energy of Supercell: -6053.132640418467 Unrelaxed Cell Volume: 10757.323806047865 Current Relaxed Cell Volume: 10751.20443161538 Current Relaxation Volume: 6.119374432484619 Current Cell: [[ 2.20708542e+01 0.00000000e+00 0.00000000e+00] [-8.94280082e-07 2.20708446e+01 0.00000000e+00] [ 1.18298508e-06 -4.54139207e-07 2.20708482e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:42 -6038.152575* 0.0039 FIRE: 1 18:36:42 -6038.152591* 0.0030 FIRE: 2 18:36:42 -6038.152615* 0.0024 FIRE: 3 18:36:42 -6038.152639* 0.0023 FIRE: 4 18:36:42 -6038.152656* 0.0021 FIRE: 5 18:36:42 -6038.152665* 0.0018 FIRE: 6 18:36:42 -6038.152666* 0.0021 FIRE: 7 18:36:42 -6038.152667* 0.0020 FIRE: 8 18:36:42 -6038.152668* 0.0019 FIRE: 9 18:36:42 -6038.152669* 0.0017 FIRE: 10 18:36:42 -6038.152671* 0.0014 FIRE: 11 18:36:42 -6038.152673* 0.0013 FIRE: 12 18:36:42 -6038.152675* 0.0013 FIRE: 13 18:36:42 -6038.152677* 0.0012 FIRE: 14 18:36:42 -6038.152679* 0.0011 FIRE: 15 18:36:42 -6038.152680* 0.0008 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.156152 Iterations: 135 Function evaluations: 311 Current VFE: 6.1561518336347945 Energy of Supercell: -6053.132640418467 Unrelaxed Cell Volume: 10757.323806047865 Current Relaxed Cell Volume: 10751.204234478326 Current Relaxation Volume: 6.119571569539403 Current Cell: [[ 2.20708519e+01 0.00000000e+00 0.00000000e+00] [-8.99519927e-07 2.20708463e+01 0.00000000e+00] [ 1.18959729e-06 -4.56671122e-07 2.20708484e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:37:04 -6038.152680* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.156152 Iterations: 121 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:37:21 -6038.152680* 0.0008 FIRE: 1 18:37:21 -6038.152680* 0.0007 FIRE: 2 18:37:21 -6038.152681* 0.0006 FIRE: 3 18:37:21 -6038.152682* 0.0006 FIRE: 4 18:37:21 -6038.152682* 0.0006 FIRE: 5 18:37:21 -6038.152683* 0.0004 FIRE: 6 18:37:21 -6038.152684* 0.0003 FIRE: 7 18:37:21 -6038.152684* 0.0003 FIRE: 8 18:37:21 -6038.152685* 0.0002 FIRE: 9 18:37:21 -6038.152685* 0.0001 FIRE: 10 18:37:21 -6038.152685* 0.0001 FIRE: 11 18:37:21 -6038.152685* 0.0001 FIRE: 12 18:37:21 -6038.152685* 0.0001 FIRE: 13 18:37:21 -6038.152685* 0.0001 FIRE: 14 18:37:21 -6038.152685* 0.0001 FIRE: 15 18:37:21 -6038.152685* 0.0001 FIRE: 16 18:37:21 -6038.152685* 0.0001 FIRE: 17 18:37:21 -6038.152685* 0.0001 FIRE: 18 18:37:21 -6038.152685* 0.0001 FIRE: 19 18:37:21 -6038.152685* 0.0001 FIRE: 20 18:37:21 -6038.152685* 0.0001 Optimization terminated successfully. Current function value: 6.156147 Iterations: 180 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 6.156146771848398 Vacancy Formation Energy (unrelaxed): 8.823808513707263 Unrelaxed Cell Volume: 10757.323806047865 Relaxed Cell Volume: 10751.204234478326 Relaxation Volume: 6.119571569539403 Relaxed Cell Vector: [22.070850489024664, -9.060220419250255e-07, 22.070846136449354, 1.2205591943805387e-06, -4.628612233409817e-07, 22.07084946882256] Unrelaxed Cell Vector: [22.07503566145897, 0.0, 22.07503566145897, 0.0, 0.0, 22.07503566145897] Relaxed Cell: [[ 2.20708505e+01 0.00000000e+00 0.00000000e+00] [-9.06022042e-07 2.20708461e+01 0.00000000e+00] [ 1.22055919e-06 -4.62861223e-07 2.20708495e+01]] Unrelaxed Cell: [[22.07503566 0. 0. ] [ 0. 22.07503566 0. ] [ 0. 0. 22.07503566]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [8.823808513715903, 8.823808513712265, 8.823808513707263] Formation Energy By Size: [6.294948981797461, 6.207087590969877, 6.156146771848398] Relaxation Volume By Size: [5.940316156022163, 6.064794498205629, 6.119571569539403] [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: [8.82380851 8.82380851] Fitting Results: (array([8.82380851e+00, 1.07928501e-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: [6.29494898 6.20708759] Fitting Results: (array([ 6.08639887, 26.06876431]), 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: [5.94031616 6.0647945 ] Fitting Results: (array([ 6.23578123, -36.93313449]), 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: [8.82380851 8.82380851] Fitting Results: (array([8.82380851e+00, 2.91783427e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [6.20708759 6.15614677] Fitting Results: (array([ 6.06950727, 29.71734966]), 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: [6.0647945 6.11957157] Fitting Results: (array([ 6.21273572, -31.95530442]), 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: [8.82380851 8.82380851 8.82380851] Fitting Results: (array([8.82380851e+00, 1.61291300e-09]), array([2.8116363e-24]), 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: [6.29494898 6.20708759 6.15614677] Fitting Results: (array([ 6.0788264 , 27.12781726]), array([1.10668943e-05]), 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: [5.94031616 6.0647945 6.11957157] Fitting Results: (array([ 6.22544999, -35.48824966]), array([2.05995094e-05]), 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: [8.82380851 8.82380851 8.82380851] Fitting Results: (array([ 8.82380851e+00, 1.27814267e-08, -4.76115288e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [6.29494898 6.20708759 6.15614677] Fitting Results: (array([ 6.05179833, 49.28572203, -94.45945541]), 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: [5.94031616 6.0647945 6.11957157] Fitting Results: (array([ 6.18857511, -5.25782493, -128.87271998]), 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: [8.82380851 8.82380851 8.82380851] Fitting Results: (array([ 8.82380851e+00, 7.41750631e-09, -1.11613631e-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: [6.29494898 6.20708759 6.15614677] Fitting Results: (array([ 6.05665761, 38.6439088 , -221.43718211]), 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: [5.94031616 6.0647945 6.11957157] Fitting Results: (array([ 6.1952047 , -19.77664055, -302.11069754]), 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: [8.82380851 8.82380851 8.82380851] Fitting Results: (array([ 8.82380851e+00, 5.64714122e-09, -3.61691947e-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: [6.29494898 6.20708759 6.15614677] Fitting Results: (array([ 6.05982172, 35.131572 , -717.58301332]), 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: [5.94031616 6.0647945 6.11957157] Fitting Results: (array([ 6.19952155, -24.56858431, -979.01130525]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[8.82380851370727, 8.823808513698758], [8.823808513703453], [8.823808513689826], [8.823808513692278], [8.823808513693875]] Formation Energy Fits By Size: [[6.086398867305614, 6.069507268460686], [6.078826404559739], [6.051798334187779], [6.056657609634648], [6.059821718664286]] Relaxation Volume Fits By Size: [[6.235781231974127, 6.212735722359048], [6.225449985972962], [6.18857510744002], [6.195204703611539], [6.199521554001785]] [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" 8.823808513698758 "source-unit" "eV" "source-std-uncert-value" 5.0617863962622e-06 } "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" 3.153576523065567 "source-unit" "angstrom" } "host-b" { "source-value" 3.153576523065567 "source-unit" "angstrom" } "host-c" { "source-value" 3.153576523065567 "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" 8.823808513730949 "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" 3.153576523065567 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.153576523065567 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.153576523065567 "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" 6.069507268460686 "source-unit" "eV" "source-std-uncert-value" 0.017708934996318912 } "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" 3.153576523065567 "source-unit" "angstrom" } "host-b" { "source-value" 3.153576523065567 "source-unit" "angstrom" } "host-c" { "source-value" 3.153576523065567 "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" 8.823808513730949 "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" 3.153576523065567 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.153576523065567 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.153576523065567 "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" 6.212735722359048 "source-unit" "angstrom^3" "source-std-uncert-value" 0.024162233884673267 } "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" 3.153576523065567 "source-unit" "angstrom" } "host-b" { "source-value" 3.153576523065567 "source-unit" "angstrom" } "host-c" { "source-value" 3.153576523065567 "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" ] } } ]