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: Si diamond EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 [5.430497780442239] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29149334 0. 0. ] [ 0. 16.29149334 0. ] [ 0. 0. 16.29149334]] Unrelaxed Cell Vector: [16.291493341326717, 0.0, 16.291493341326717, 0.0, 0.0, 16.291493341326717] Unrelaxed Cell Energy: -1004.390024355562 Energy of Unrelaxed Cell With Vacancy: -1004.390024355562 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:59 -996.275400* 0.5699 FIRE: 1 16:10:59 -996.295670* 0.5476 FIRE: 2 16:10:59 -996.329000* 0.5037 FIRE: 3 16:10:59 -996.366255* 0.4398 FIRE: 4 16:10:59 -996.401956* 0.3592 FIRE: 5 16:10:59 -996.434417* 0.2675 FIRE: 6 16:10:59 -996.461698* 0.1716 FIRE: 7 16:10:59 -996.480864* 0.1026 FIRE: 8 16:10:59 -996.492093* 0.1354 FIRE: 9 16:10:59 -996.495712* 0.1099 FIRE: 10 16:10:59 -996.496708* 0.1040 FIRE: 11 16:10:59 -996.498515* 0.0927 FIRE: 12 16:10:59 -996.500816* 0.0779 FIRE: 13 16:10:59 -996.503251* 0.0687 FIRE: 14 16:10:59 -996.505514* 0.0574 FIRE: 15 16:10:59 -996.507427* 0.0444 FIRE: 16 16:10:59 -996.508944* 0.0445 FIRE: 17 16:10:59 -996.510187* 0.0385 FIRE: 18 16:10:59 -996.511030* 0.0250 FIRE: 19 16:10:59 -996.511262* 0.0222 FIRE: 20 16:10:59 -996.511290* 0.0220 FIRE: 21 16:10:59 -996.511343* 0.0215 FIRE: 22 16:10:59 -996.511418* 0.0208 FIRE: 23 16:10:59 -996.511509* 0.0199 FIRE: 24 16:10:59 -996.511610* 0.0188 FIRE: 25 16:10:59 -996.511715* 0.0175 FIRE: 26 16:10:59 -996.511818* 0.0160 FIRE: 27 16:10:59 -996.511924* 0.0142 FIRE: 28 16:10:59 -996.512025* 0.0120 FIRE: 29 16:10:59 -996.512117* 0.0094 FIRE: 30 16:10:59 -996.512193* 0.0080 FIRE: 31 16:10:59 -996.512252* 0.0062 FIRE: 32 16:10:59 -996.512289* 0.0070 FIRE: 33 16:10:59 -996.512306* 0.0078 FIRE: 34 16:10:59 -996.512308* 0.0077 FIRE: 35 16:10:59 -996.512313* 0.0075 FIRE: 36 16:10:59 -996.512321* 0.0071 FIRE: 37 16:10:59 -996.512330* 0.0067 FIRE: 38 16:10:59 -996.512340* 0.0062 FIRE: 39 16:10:59 -996.512352* 0.0056 FIRE: 40 16:10:59 -996.512363* 0.0050 FIRE: 41 16:10:59 -996.512375* 0.0042 FIRE: 42 16:10:59 -996.512388* 0.0034 FIRE: 43 16:10:59 -996.512399* 0.0027 FIRE: 44 16:10:59 -996.512409* 0.0025 FIRE: 45 16:10:59 -996.512415* 0.0031 FIRE: 46 16:10:59 -996.512419* 0.0037 FIRE: 47 16:10:59 -996.512421* 0.0040 FIRE: 48 16:10:59 -996.512421* 0.0040 FIRE: 49 16:10:59 -996.512422* 0.0039 FIRE: 50 16:10:59 -996.512423* 0.0038 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.222362 Iterations: 626 Function evaluations: 1057 Current VFE: 3.2223616311191563 Energy of Supercell: -1004.390024355562 Unrelaxed Cell Volume: 4323.970135518244 Current Relaxed Cell Volume: 4332.55514887226 Current Relaxation Volume: -8.585013354016155 Current Cell: [[ 1.63022677e+01 0.00000000e+00 0.00000000e+00] [ 2.67218135e-07 1.63022680e+01 0.00000000e+00] [ 1.19684865e-07 -2.22764584e-07 1.63022688e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:01 -996.517709* 0.0157 FIRE: 1 16:11:01 -996.517720* 0.0150 FIRE: 2 16:11:01 -996.517740* 0.0135 FIRE: 3 16:11:01 -996.517764* 0.0115 FIRE: 4 16:11:01 -996.517790* 0.0091 FIRE: 5 16:11:01 -996.517814* 0.0066 FIRE: 6 16:11:01 -996.517834* 0.0041 FIRE: 7 16:11:01 -996.517850* 0.0022 FIRE: 8 16:11:01 -996.517862* 0.0019 FIRE: 9 16:11:01 -996.517869* 0.0017 FIRE: 10 16:11:01 -996.517868* 0.0029 FIRE: 11 16:11:01 -996.517869* 0.0029 FIRE: 12 16:11:01 -996.517869* 0.0028 FIRE: 13 16:11:01 -996.517870* 0.0027 FIRE: 14 16:11:01 -996.517871* 0.0025 FIRE: 15 16:11:01 -996.517872* 0.0023 FIRE: 16 16:11:01 -996.517873* 0.0020 FIRE: 17 16:11:01 -996.517873* 0.0017 FIRE: 18 16:11:01 -996.517874* 0.0013 FIRE: 19 16:11:01 -996.517874* 0.0008 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.222193 Iterations: 165 Function evaluations: 360 Current VFE: 3.222193024719104 Energy of Supercell: -1004.390024355562 Unrelaxed Cell Volume: 4323.970135518244 Current Relaxed Cell Volume: 4332.763491615952 Current Relaxation Volume: -8.793356097708056 Current Cell: [[ 1.63025294e+01 0.00000000e+00 0.00000000e+00] [ 2.74868628e-07 1.63025295e+01 0.00000000e+00] [ 1.18669056e-07 -2.26278122e-07 1.63025296e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:02 -996.517878* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.222193 Iterations: 104 Function evaluations: 268 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:02 -996.517878* 0.0005 FIRE: 1 16:11:02 -996.517878* 0.0005 FIRE: 2 16:11:02 -996.517878* 0.0004 FIRE: 3 16:11:02 -996.517878* 0.0004 FIRE: 4 16:11:02 -996.517878* 0.0003 FIRE: 5 16:11:02 -996.517878* 0.0002 FIRE: 6 16:11:02 -996.517878* 0.0002 FIRE: 7 16:11:02 -996.517878* 0.0002 FIRE: 8 16:11:02 -996.517878* 0.0001 FIRE: 9 16:11:02 -996.517878* 0.0001 FIRE: 10 16:11:02 -996.517878* 0.0001 FIRE: 11 16:11:02 -996.517878* 0.0001 FIRE: 12 16:11:02 -996.517878* 0.0001 FIRE: 13 16:11:02 -996.517878* 0.0001 FIRE: 14 16:11:02 -996.517878* 0.0001 FIRE: 15 16:11:02 -996.517878* 0.0001 FIRE: 16 16:11:02 -996.517878* 0.0000 FIRE: 17 16:11:02 -996.517878* 0.0000 FIRE: 18 16:11:02 -996.517878* 0.0000 FIRE: 19 16:11:02 -996.517878* 0.0000 FIRE: 20 16:11:02 -996.517878* 0.0000 Optimization terminated successfully. Current function value: 3.222193 Iterations: 170 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.2221925704029672 Vacancy Formation Energy (unrelaxed): 3.4646707774792276 Unrelaxed Cell Volume: 4323.970135518244 Relaxed Cell Volume: 4332.763491615952 Relaxation Volume: -8.793356097708056 Relaxed Cell Vector: [16.302519754092714, 2.7323130249551944e-07, 16.302519968543812, 1.2182352185013068e-07, -2.3201838659505402e-07, 16.302519771058314] Unrelaxed Cell Vector: [16.291493341326717, 0.0, 16.291493341326717, 0.0, 0.0, 16.291493341326717] Relaxed Cell: [[ 1.63025198e+01 0.00000000e+00 0.00000000e+00] [ 2.73231302e-07 1.63025200e+01 0.00000000e+00] [ 1.21823522e-07 -2.32018387e-07 1.63025198e+01]] Unrelaxed Cell: [[16.29149334 0. 0. ] [ 0. 16.29149334 0. ] [ 0. 0. 16.29149334]] Supercell Size: 4 Unrelaxed Cell: [[21.72199112 0. 0. ] [ 0. 21.72199112 0. ] [ 0. 0. 21.72199112]] Unrelaxed Cell Vector: [21.721991121768955, 0.0, 21.721991121768955, 0.0, 0.0, 21.721991121768955] Unrelaxed Cell Energy: -2380.776354027934 Energy of Unrelaxed Cell With Vacancy: -2380.776354027934 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:03 -2372.661729* 0.5699 FIRE: 1 16:11:03 -2372.682000* 0.5476 FIRE: 2 16:11:03 -2372.715330* 0.5037 FIRE: 3 16:11:03 -2372.752585* 0.4398 FIRE: 4 16:11:03 -2372.788286* 0.3592 FIRE: 5 16:11:03 -2372.820746* 0.2675 FIRE: 6 16:11:03 -2372.848028* 0.1716 FIRE: 7 16:11:03 -2372.867194* 0.1026 FIRE: 8 16:11:03 -2372.878419* 0.1354 FIRE: 9 16:11:03 -2372.882007* 0.1098 FIRE: 10 16:11:03 -2372.882998* 0.1039 FIRE: 11 16:11:03 -2372.884796* 0.0927 FIRE: 12 16:11:03 -2372.887087* 0.0779 FIRE: 13 16:11:03 -2372.889517* 0.0687 FIRE: 14 16:11:03 -2372.891788* 0.0574 FIRE: 15 16:11:03 -2372.893734* 0.0445 FIRE: 16 16:11:03 -2372.895323* 0.0446 FIRE: 17 16:11:03 -2372.896706* 0.0388 FIRE: 18 16:11:03 -2372.897782* 0.0256 FIRE: 19 16:11:03 -2372.898356* 0.0217 FIRE: 20 16:11:03 -2372.898292* 0.0369 FIRE: 21 16:11:03 -2372.898344* 0.0364 FIRE: 22 16:11:03 -2372.898444* 0.0354 FIRE: 23 16:11:03 -2372.898584* 0.0339 FIRE: 24 16:11:03 -2372.898752* 0.0319 FIRE: 25 16:11:03 -2372.898936* 0.0295 FIRE: 26 16:11:03 -2372.899123* 0.0268 FIRE: 27 16:11:03 -2372.899304* 0.0238 FIRE: 28 16:11:03 -2372.899488* 0.0201 FIRE: 29 16:11:03 -2372.899662* 0.0159 FIRE: 30 16:11:03 -2372.899813* 0.0113 FIRE: 31 16:11:03 -2372.899926* 0.0063 FIRE: 32 16:11:03 -2372.899990* 0.0065 FIRE: 33 16:11:03 -2372.900015* 0.0116 FIRE: 34 16:11:03 -2372.900020* 0.0114 FIRE: 35 16:11:03 -2372.900031* 0.0110 FIRE: 36 16:11:03 -2372.900047* 0.0104 FIRE: 37 16:11:03 -2372.900066* 0.0096 FIRE: 38 16:11:03 -2372.900089* 0.0087 FIRE: 39 16:11:03 -2372.900114* 0.0076 FIRE: 40 16:11:03 -2372.900139* 0.0066 FIRE: 41 16:11:03 -2372.900168* 0.0054 FIRE: 42 16:11:03 -2372.900198* 0.0047 FIRE: 43 16:11:03 -2372.900229* 0.0039 FIRE: 44 16:11:03 -2372.900259* 0.0032 FIRE: 45 16:11:03 -2372.900286* 0.0042 FIRE: 46 16:11:03 -2372.900310* 0.0051 FIRE: 47 16:11:03 -2372.900332* 0.0057 FIRE: 48 16:11:03 -2372.900355* 0.0059 FIRE: 49 16:11:03 -2372.900381* 0.0055 FIRE: 50 16:11:03 -2372.900410* 0.0044 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.223737 Iterations: 499 Function evaluations: 861 Current VFE: 3.2237373696802933 Energy of Supercell: -2380.776354027934 Unrelaxed Cell Volume: 10249.410691598789 Current Relaxed Cell Volume: 10258.012261242917 Current Relaxation Volume: -8.601569644128176 Current Cell: [[2.17280654e+01 0.00000000e+00 0.00000000e+00] [2.15845288e-07 2.17280660e+01 0.00000000e+00] [2.16051978e-07 1.06280454e-06 2.17280665e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:06 -2372.902663* 0.0095 FIRE: 1 16:11:06 -2372.902670* 0.0090 FIRE: 2 16:11:06 -2372.902681* 0.0079 FIRE: 3 16:11:06 -2372.902695* 0.0065 FIRE: 4 16:11:06 -2372.902707* 0.0048 FIRE: 5 16:11:06 -2372.902717* 0.0031 FIRE: 6 16:11:06 -2372.902722* 0.0017 FIRE: 7 16:11:06 -2372.902726* 0.0021 FIRE: 8 16:11:06 -2372.902729* 0.0023 FIRE: 9 16:11:06 -2372.902734* 0.0020 FIRE: 10 16:11:06 -2372.902739* 0.0022 FIRE: 11 16:11:06 -2372.902742* 0.0020 FIRE: 12 16:11:06 -2372.902742* 0.0019 FIRE: 13 16:11:06 -2372.902742* 0.0019 FIRE: 14 16:11:06 -2372.902743* 0.0017 FIRE: 15 16:11:06 -2372.902743* 0.0016 FIRE: 16 16:11:06 -2372.902744* 0.0014 FIRE: 17 16:11:06 -2372.902744* 0.0012 FIRE: 18 16:11:06 -2372.902744* 0.0009 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.223655 Iterations: 156 Function evaluations: 347 Current VFE: 3.223655332861199 Energy of Supercell: -2380.776354027934 Unrelaxed Cell Volume: 10249.410691598789 Current Relaxed Cell Volume: 10258.132795215246 Current Relaxation Volume: -8.722103616457389 Current Cell: [[2.17281511e+01 0.00000000e+00 0.00000000e+00] [2.21230692e-07 2.17281510e+01 0.00000000e+00] [2.21841048e-07 1.07379480e-06 2.17281512e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:07 -2372.902745* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.223655 Iterations: 119 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:08 -2372.902745* 0.0008 FIRE: 1 16:11:08 -2372.902745* 0.0008 FIRE: 2 16:11:08 -2372.902745* 0.0008 FIRE: 3 16:11:08 -2372.902745* 0.0007 FIRE: 4 16:11:08 -2372.902745* 0.0006 FIRE: 5 16:11:08 -2372.902745* 0.0004 FIRE: 6 16:11:08 -2372.902745* 0.0003 FIRE: 7 16:11:08 -2372.902745* 0.0001 FIRE: 8 16:11:08 -2372.902745* 0.0001 FIRE: 9 16:11:08 -2372.902745* 0.0001 FIRE: 10 16:11:08 -2372.902745* 0.0001 FIRE: 11 16:11:08 -2372.902745* 0.0001 FIRE: 12 16:11:08 -2372.902745* 0.0001 FIRE: 13 16:11:08 -2372.902745* 0.0001 FIRE: 14 16:11:08 -2372.902745* 0.0001 FIRE: 15 16:11:08 -2372.902745* 0.0001 FIRE: 16 16:11:08 -2372.902745* 0.0001 FIRE: 17 16:11:08 -2372.902745* 0.0000 FIRE: 18 16:11:08 -2372.902745* 0.0000 FIRE: 19 16:11:08 -2372.902745* 0.0000 FIRE: 20 16:11:08 -2372.902745* 0.0000 Optimization terminated successfully. Current function value: 3.223655 Iterations: 169 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.2236547600850827 Vacancy Formation Energy (unrelaxed): 3.4646707774763854 Unrelaxed Cell Volume: 10249.410691598789 Relaxed Cell Volume: 10258.132795215246 Relaxation Volume: -8.722103616457389 Relaxed Cell Vector: [21.72814363086269, 2.2738596904287206e-07, 21.728143702235, 2.2615721181006258e-07, 1.0924760257393766e-06, 21.728143634560922] Unrelaxed Cell Vector: [21.721991121768955, 0.0, 21.721991121768955, 0.0, 0.0, 21.721991121768955] Relaxed Cell: [[2.17281436e+01 0.00000000e+00 0.00000000e+00] [2.27385969e-07 2.17281437e+01 0.00000000e+00] [2.26157212e-07 1.09247603e-06 2.17281436e+01]] Unrelaxed Cell: [[21.72199112 0. 0. ] [ 0. 21.72199112 0. ] [ 0. 0. 21.72199112]] Supercell Size: 5 Unrelaxed Cell: [[27.1524889 0. 0. ] [ 0. 27.1524889 0. ] [ 0. 0. 27.1524889]] Unrelaxed Cell Vector: [27.152488902211193, 0.0, 27.152488902211193, 0.0, 0.0, 27.152488902211193] Unrelaxed Cell Energy: -4649.953816460427 Energy of Unrelaxed Cell With Vacancy: -4649.953816460427 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:09 -4641.839192* 0.5699 FIRE: 1 16:11:09 -4641.859462* 0.5476 FIRE: 2 16:11:09 -4641.892792* 0.5037 FIRE: 3 16:11:09 -4641.930047* 0.4398 FIRE: 4 16:11:09 -4641.965748* 0.3592 FIRE: 5 16:11:09 -4641.998209* 0.2675 FIRE: 6 16:11:09 -4642.025491* 0.1716 FIRE: 7 16:11:09 -4642.044656* 0.1026 FIRE: 8 16:11:09 -4642.055882* 0.1354 FIRE: 9 16:11:10 -4642.059469* 0.1098 FIRE: 10 16:11:10 -4642.060460* 0.1039 FIRE: 11 16:11:10 -4642.062258* 0.0927 FIRE: 12 16:11:10 -4642.064550* 0.0779 FIRE: 13 16:11:10 -4642.066980* 0.0687 FIRE: 14 16:11:10 -4642.069251* 0.0574 FIRE: 15 16:11:10 -4642.071197* 0.0445 FIRE: 16 16:11:10 -4642.072787* 0.0446 FIRE: 17 16:11:10 -4642.074170* 0.0388 FIRE: 18 16:11:10 -4642.075246* 0.0256 FIRE: 19 16:11:10 -4642.075820* 0.0217 FIRE: 20 16:11:10 -4642.075761* 0.0369 FIRE: 21 16:11:10 -4642.075814* 0.0364 FIRE: 22 16:11:10 -4642.075917* 0.0354 FIRE: 23 16:11:10 -4642.076060* 0.0339 FIRE: 24 16:11:10 -4642.076233* 0.0319 FIRE: 25 16:11:10 -4642.076423* 0.0296 FIRE: 26 16:11:10 -4642.076619* 0.0268 FIRE: 27 16:11:10 -4642.076810* 0.0238 FIRE: 28 16:11:10 -4642.077008* 0.0202 FIRE: 29 16:11:10 -4642.077202* 0.0160 FIRE: 30 16:11:10 -4642.077379* 0.0114 FIRE: 31 16:11:10 -4642.077527* 0.0064 FIRE: 32 16:11:10 -4642.077634* 0.0066 FIRE: 33 16:11:10 -4642.077704* 0.0113 FIRE: 34 16:11:10 -4642.077766* 0.0147 FIRE: 35 16:11:10 -4642.077856* 0.0150 FIRE: 36 16:11:10 -4642.077991* 0.0119 FIRE: 37 16:11:10 -4642.078150* 0.0079 FIRE: 38 16:11:10 -4642.078289* 0.0057 FIRE: 39 16:11:10 -4642.078362* 0.0036 FIRE: 40 16:11:10 -4642.078367* 0.0033 FIRE: 41 16:11:10 -4642.078378* 0.0028 FIRE: 42 16:11:10 -4642.078391* 0.0020 FIRE: 43 16:11:10 -4642.078404* 0.0016 FIRE: 44 16:11:10 -4642.078415* 0.0015 FIRE: 45 16:11:10 -4642.078425* 0.0015 FIRE: 46 16:11:10 -4642.078432* 0.0015 FIRE: 47 16:11:10 -4642.078438* 0.0015 FIRE: 48 16:11:10 -4642.078441* 0.0013 FIRE: 49 16:11:10 -4642.078443* 0.0015 FIRE: 50 16:11:10 -4642.078443* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.224249 Iterations: 343 Function evaluations: 624 Current VFE: 3.2242486950690363 Energy of Supercell: -4649.953816460427 Unrelaxed Cell Volume: 20018.38025702886 Current Relaxed Cell Volume: 20027.034465007397 Current Relaxation Volume: -8.654207978535851 Current Cell: [[ 2.71564022e+01 0.00000000e+00 0.00000000e+00] [-7.66624041e-06 2.71564016e+01 0.00000000e+00] [ 1.28386448e-05 3.43972524e-05 2.71563995e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:12 -4642.079614* 0.0018 FIRE: 1 16:11:12 -4642.079616* 0.0016 FIRE: 2 16:11:12 -4642.079619* 0.0016 FIRE: 3 16:11:12 -4642.079623* 0.0015 FIRE: 4 16:11:12 -4642.079625* 0.0014 FIRE: 5 16:11:12 -4642.079627* 0.0012 FIRE: 6 16:11:12 -4642.079628* 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.224235 Iterations: 191 Function evaluations: 399 Current VFE: 3.224234613050612 Energy of Supercell: -4649.953816460427 Unrelaxed Cell Volume: 20018.38025702886 Current Relaxed Cell Volume: 20027.051776568613 Current Relaxation Volume: -8.671519539751898 Current Cell: [[ 2.71564089e+01 0.00000000e+00 0.00000000e+00] [-8.71060223e-06 2.71564093e+01 0.00000000e+00] [ 1.69626727e-05 1.25457328e-05 2.71564086e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:13 -4642.079628* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.224235 Iterations: 179 Function evaluations: 370 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:14 -4642.079628* 0.0009 FIRE: 1 16:11:14 -4642.079628* 0.0009 FIRE: 2 16:11:14 -4642.079629* 0.0008 FIRE: 3 16:11:14 -4642.079630* 0.0006 FIRE: 4 16:11:14 -4642.079630* 0.0005 FIRE: 5 16:11:14 -4642.079631* 0.0003 FIRE: 6 16:11:14 -4642.079631* 0.0004 FIRE: 7 16:11:14 -4642.079632* 0.0003 FIRE: 8 16:11:14 -4642.079632* 0.0004 FIRE: 9 16:11:14 -4642.079633* 0.0003 FIRE: 10 16:11:14 -4642.079634* 0.0001 FIRE: 11 16:11:14 -4642.079634* 0.0002 FIRE: 12 16:11:14 -4642.079634* 0.0003 FIRE: 13 16:11:14 -4642.079634* 0.0003 FIRE: 14 16:11:14 -4642.079634* 0.0002 FIRE: 15 16:11:14 -4642.079634* 0.0002 FIRE: 16 16:11:14 -4642.079634* 0.0001 FIRE: 17 16:11:14 -4642.079634* 0.0001 FIRE: 18 16:11:14 -4642.079634* 0.0001 FIRE: 19 16:11:14 -4642.079634* 0.0001 FIRE: 20 16:11:14 -4642.079634* 0.0001 Optimization terminated successfully. Current function value: 3.224228 Iterations: 267 Function evaluations: 560 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.2242283750065326 Vacancy Formation Energy (unrelaxed): 3.464670777477295 Unrelaxed Cell Volume: 20018.38025702886 Relaxed Cell Volume: 20027.051776568613 Relaxation Volume: -8.671519539751898 Relaxed Cell Vector: [27.156413581058395, -9.22724105771127e-06, 27.15641453897521, 3.707802911905182e-06, 1.4737970506646992e-05, 27.15641477330426] Unrelaxed Cell Vector: [27.152488902211193, 0.0, 27.152488902211193, 0.0, 0.0, 27.152488902211193] Relaxed Cell: [[ 2.71564136e+01 0.00000000e+00 0.00000000e+00] [-9.22724106e-06 2.71564145e+01 0.00000000e+00] [ 3.70780291e-06 1.47379705e-05 2.71564148e+01]] Unrelaxed Cell: [[27.1524889 0. 0. ] [ 0. 27.1524889 0. ] [ 0. 0. 27.1524889]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.4646707774792276, 3.4646707774763854, 3.464670777477295] Formation Energy By Size: [3.2221925704029672, 3.2236547600850827, 3.2242283750065326] Relaxation Volume By Size: [-8.793356097708056, -8.722103616457389, -8.671519539751898] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.46467078 3.46467078] Fitting Results: (array([3.46467078e+00, 1.32752167e-10]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.22219257 3.22365476] Fitting Results: (array([ 3.22472176, -0.06828821]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-8.7933561 -8.72210362] Fitting Results: (array([-8.67010856, -3.32768345]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.46467078 3.46467078] Fitting Results: (array([ 3.46467078e+00, -1.19347634e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.22365476 3.22422838] Fitting Results: (array([ 3.2248302 , -0.07522819]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [-8.72210362 -8.67151954] Fitting Results: (array([-8.61844772, -6.63397727]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.46467078 3.46467078 3.46467078] Fitting Results: (array([3.46467078e+00, 8.09596865e-11]), array([1.24545736e-24]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.22219257 3.22365476 3.22422838] Fitting Results: (array([ 3.22476825, -0.06971497]), array([9.44164452e-10]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-8.7933561 -8.72210362 -8.67151954] Fitting Results: (array([-8.64796054, -4.00740944]), array([0.0002143]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.46467078 3.46467078 3.46467078] Fitting Results: (array([ 3.46467078e+00, -9.50785587e-10, 2.74915806e-09]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.22219257 3.22365476 3.22422838] Fitting Results: (array([ 3.22489224, -0.09812239, 0.07569359]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [-8.7933561 -8.72210362 -8.67151954] Fitting Results: (array([ -8.5888892 , -17.54107205, 36.06139736]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.46467078 3.46467078 3.46467078] Fitting Results: (array([ 3.46467078e+00, -4.78151012e-10, 4.16777803e-09]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.22219257 3.22365476 3.22422838] Fitting Results: (array([ 3.22487253, -0.08510917, 0.11475298]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [-8.7933561 -8.72210362 -8.67151954] Fitting Results: (array([ -8.59828263, -11.34140488, 54.6697923 ]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.46467078 3.46467078 3.46467078] Fitting Results: (array([ 3.46467078e+00, -3.24355546e-10, 8.68053123e-09]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.22219257 3.22365476 3.22422838] Fitting Results: (array([ 3.22486008, -0.08087466, 0.23900429]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [-8.7933561 -8.72210362 -8.67151954] Fitting Results: (array([ -8.60421463, -9.32403107, 113.86471078]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] 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: [[3.4646707774743093, 3.4646707774782475], [3.4646707774760017], [3.464670777480504], [3.4646707774797867], [3.4646707774793337]] Formation Energy Fits By Size: [[3.224721763366624, 3.2248302004978875], [3.2247682524959727], [3.22489224442351], [3.224872527416669], [3.2248600760340542]] Relaxation Volume Fits By Size: [[-8.670108562571762, -8.618447721569083], [-8.647960544716426], [-8.58888919913972], [-8.598282634243606], [-8.604214632721412]] [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" 3.4646707774782475 "source-unit" "eV" "source-std-uncert-value" 6.238044079509972e-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" [ "diamond" ] } "host-a" { "source-value" 5.430497780442239 "source-unit" "angstrom" } "host-b" { "source-value" 5.430497780442239 "source-unit" "angstrom" } "host-c" { "source-value" 5.430497780442239 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.6499538164609175 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.430497780442239 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430497780442239 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430497780442239 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 3.2248302004978875 "source-unit" "eV" "source-std-uncert-value" 6.235673099662644e-05 } "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" [ "diamond" ] } "host-a" { "source-value" 5.430497780442239 "source-unit" "angstrom" } "host-b" { "source-value" 5.430497780442239 "source-unit" "angstrom" } "host-c" { "source-value" 5.430497780442239 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.6499538164609175 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.430497780442239 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430497780442239 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430497780442239 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -8.618447721569083 "source-unit" "angstrom^3" "source-std-uncert-value" 0.031834034563140094 } "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" [ "diamond" ] } "host-a" { "source-value" 5.430497780442239 "source-unit" "angstrom" } "host-b" { "source-value" 5.430497780442239 "source-unit" "angstrom" } "host-c" { "source-value" 5.430497780442239 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } ]