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: Cu fcc EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 [3.614960163831712] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45984066 0. 0. ] [ 0. 14.45984066 0. ] [ 0. 0. 14.45984066]] Unrelaxed Cell Vector: [14.459840655326849, 0.0, 14.459840655326849, 0.0, 0.0, 14.459840655326849] Unrelaxed Cell Energy: -906.238707330681 Energy of Unrelaxed Cell With Vacancy: -906.238707330681 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:19 -901.301839* 0.3549 FIRE: 1 19:10:19 -901.317217* 0.3268 FIRE: 2 19:10:19 -901.343067* 0.2727 FIRE: 3 19:10:19 -901.371353* 0.1965 FIRE: 4 19:10:19 -901.393873* 0.1048 FIRE: 5 19:10:19 -901.405534* 0.0728 FIRE: 6 19:10:19 -901.406996* 0.0767 FIRE: 7 19:10:19 -901.407574* 0.0740 FIRE: 8 19:10:19 -901.408669* 0.0689 FIRE: 9 19:10:19 -901.410161* 0.0613 FIRE: 10 19:10:19 -901.411893* 0.0518 FIRE: 11 19:10:19 -901.413685* 0.0450 FIRE: 12 19:10:19 -901.415364* 0.0374 FIRE: 13 19:10:19 -901.416780* 0.0291 FIRE: 14 19:10:19 -901.417927* 0.0196 FIRE: 15 19:10:19 -901.418665* 0.0180 FIRE: 16 19:10:19 -901.418997* 0.0323 FIRE: 17 19:10:19 -901.419106* 0.0429 FIRE: 18 19:10:19 -901.419160* 0.0423 FIRE: 19 19:10:19 -901.419264* 0.0411 FIRE: 20 19:10:19 -901.419412* 0.0392 FIRE: 21 19:10:19 -901.419595* 0.0369 FIRE: 22 19:10:19 -901.419802* 0.0340 FIRE: 23 19:10:19 -901.420021* 0.0306 FIRE: 24 19:10:19 -901.420240* 0.0269 FIRE: 25 19:10:19 -901.420469* 0.0223 FIRE: 26 19:10:19 -901.420689* 0.0170 FIRE: 27 19:10:19 -901.420879* 0.0108 FIRE: 28 19:10:19 -901.421019* 0.0077 FIRE: 29 19:10:19 -901.421106* 0.0098 FIRE: 30 19:10:19 -901.421160* 0.0117 FIRE: 31 19:10:19 -901.421215* 0.0126 FIRE: 32 19:10:19 -901.421305* 0.0151 FIRE: 33 19:10:19 -901.421443* 0.0152 FIRE: 34 19:10:19 -901.421595* 0.0124 FIRE: 35 19:10:19 -901.421684* 0.0069 FIRE: 36 19:10:19 -901.421633* 0.0055 FIRE: 37 19:10:19 -901.421639* 0.0053 FIRE: 38 19:10:20 -901.421648* 0.0050 FIRE: 39 19:10:20 -901.421661* 0.0046 FIRE: 40 19:10:20 -901.421676* 0.0040 FIRE: 41 19:10:20 -901.421689* 0.0033 FIRE: 42 19:10:20 -901.421701* 0.0026 FIRE: 43 19:10:20 -901.421709* 0.0020 FIRE: 44 19:10:20 -901.421715* 0.0023 FIRE: 45 19:10:20 -901.421720* 0.0024 FIRE: 46 19:10:20 -901.421723* 0.0022 FIRE: 47 19:10:20 -901.421728* 0.0021 FIRE: 48 19:10:20 -901.421734* 0.0019 FIRE: 49 19:10:20 -901.421739* 0.0014 FIRE: 50 19:10:20 -901.421740* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275219 Iterations: 339 Function evaluations: 626 Current VFE: 1.275218741778076 Energy of Supercell: -906.238707330681 Unrelaxed Cell Volume: 3023.3645842034634 Current Relaxed Cell Volume: 3019.866860648996 Current Relaxation Volume: 3.497723554467484 Current Cell: [[1.44542644e+01 0.00000000e+00 0.00000000e+00] [6.22293925e-05 1.44542622e+01 0.00000000e+00] [1.56434501e-05 6.82823631e-05 1.44542604e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:37 -901.423494* 0.0014 FIRE: 1 19:10:37 -901.423494* 0.0012 FIRE: 2 19:10:37 -901.423495* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275217 Iterations: 326 Function evaluations: 593 Current VFE: 1.2752174902335582 Energy of Supercell: -906.238707330681 Unrelaxed Cell Volume: 3023.3645842034634 Current Relaxed Cell Volume: 3019.866987822869 Current Relaxation Volume: 3.4975963805945867 Current Cell: [[ 1.44542612e+01 0.00000000e+00 0.00000000e+00] [ 1.35716678e-06 1.44542639e+01 0.00000000e+00] [-6.01261253e-07 -2.46823959e-07 1.44542625e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:46 -901.423495* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275217 Iterations: 138 Function evaluations: 310 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:49 -901.423495* 0.0010 FIRE: 1 19:10:49 -901.423495* 0.0009 FIRE: 2 19:10:49 -901.423496* 0.0007 FIRE: 3 19:10:49 -901.423496* 0.0004 FIRE: 4 19:10:49 -901.423496* 0.0003 FIRE: 5 19:10:49 -901.423497* 0.0002 FIRE: 6 19:10:49 -901.423497* 0.0003 FIRE: 7 19:10:49 -901.423497* 0.0004 FIRE: 8 19:10:49 -901.423497* 0.0004 FIRE: 9 19:10:49 -901.423497* 0.0004 FIRE: 10 19:10:49 -901.423497* 0.0004 FIRE: 11 19:10:49 -901.423497* 0.0003 FIRE: 12 19:10:49 -901.423497* 0.0003 FIRE: 13 19:10:49 -901.423497* 0.0002 FIRE: 14 19:10:49 -901.423497* 0.0002 FIRE: 15 19:10:49 -901.423497* 0.0001 FIRE: 16 19:10:49 -901.423497* 0.0001 FIRE: 17 19:10:49 -901.423497* 0.0001 FIRE: 18 19:10:49 -901.423497* 0.0001 FIRE: 19 19:10:49 -901.423497* 0.0001 FIRE: 20 19:10:49 -901.423497* 0.0001 Optimization terminated successfully. Current function value: 1.275215 Iterations: 151 Function evaluations: 389 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.2752153977171474 Vacancy Formation Energy (unrelaxed): 1.3968730814157198 Unrelaxed Cell Volume: 3023.3645842034634 Relaxed Cell Volume: 3019.866987822869 Relaxation Volume: 3.4975963805945867 Relaxed Cell Vector: [14.454262090047589, 1.3560278807793162e-06, 14.454262148775646, -6.019665659842375e-07, -2.5096817976672627e-07, 14.454262353510973] Unrelaxed Cell Vector: [14.459840655326849, 0.0, 14.459840655326849, 0.0, 0.0, 14.459840655326849] Relaxed Cell: [[ 1.44542621e+01 0.00000000e+00 0.00000000e+00] [ 1.35602788e-06 1.44542621e+01 0.00000000e+00] [-6.01966566e-07 -2.50968180e-07 1.44542624e+01]] Unrelaxed Cell: [[14.45984066 0. 0. ] [ 0. 14.45984066 0. ] [ 0. 0. 14.45984066]] Supercell Size: 5 Unrelaxed Cell: [[18.07480082 0. 0. ] [ 0. 18.07480082 0. ] [ 0. 0. 18.07480082]] Unrelaxed Cell Vector: [18.07480081915856, 0.0, 18.07480081915856, 0.0, 0.0, 18.07480081915856] Unrelaxed Cell Energy: -1769.997475255872 Energy of Unrelaxed Cell With Vacancy: -1769.997475255872 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:54 -1765.060607* 0.3549 FIRE: 1 19:10:54 -1765.075985* 0.3268 FIRE: 2 19:10:54 -1765.101835* 0.2727 FIRE: 3 19:10:54 -1765.130122* 0.1965 FIRE: 4 19:10:54 -1765.152643* 0.1048 FIRE: 5 19:10:54 -1765.164306* 0.0728 FIRE: 6 19:10:54 -1765.165769* 0.0767 FIRE: 7 19:10:54 -1765.166348* 0.0740 FIRE: 8 19:10:54 -1765.167443* 0.0689 FIRE: 9 19:10:54 -1765.168937* 0.0613 FIRE: 10 19:10:54 -1765.170671* 0.0519 FIRE: 11 19:10:54 -1765.172468* 0.0451 FIRE: 12 19:10:54 -1765.174151* 0.0375 FIRE: 13 19:10:54 -1765.175574* 0.0292 FIRE: 14 19:10:54 -1765.176731* 0.0197 FIRE: 15 19:10:54 -1765.177480* 0.0180 FIRE: 16 19:10:54 -1765.177827* 0.0323 FIRE: 17 19:10:54 -1765.177959* 0.0429 FIRE: 18 19:10:54 -1765.178014* 0.0423 FIRE: 19 19:10:54 -1765.178121* 0.0411 FIRE: 20 19:10:54 -1765.178273* 0.0393 FIRE: 21 19:10:55 -1765.178462* 0.0369 FIRE: 22 19:10:55 -1765.178677* 0.0340 FIRE: 23 19:10:55 -1765.178906* 0.0307 FIRE: 24 19:10:55 -1765.179138* 0.0269 FIRE: 25 19:10:55 -1765.179383* 0.0224 FIRE: 26 19:10:55 -1765.179626* 0.0171 FIRE: 27 19:10:55 -1765.179847* 0.0110 FIRE: 28 19:10:55 -1765.180029* 0.0080 FIRE: 29 19:10:55 -1765.180168* 0.0101 FIRE: 30 19:10:55 -1765.180283* 0.0118 FIRE: 31 19:10:55 -1765.180407* 0.0127 FIRE: 32 19:10:55 -1765.180576* 0.0147 FIRE: 33 19:10:55 -1765.180801* 0.0147 FIRE: 34 19:10:55 -1765.181050* 0.0117 FIRE: 35 19:10:55 -1765.181241* 0.0059 FIRE: 36 19:10:55 -1765.181292* 0.0047 FIRE: 37 19:10:55 -1765.181297* 0.0045 FIRE: 38 19:10:55 -1765.181308* 0.0041 FIRE: 39 19:10:55 -1765.181321* 0.0035 FIRE: 40 19:10:55 -1765.181336* 0.0029 FIRE: 41 19:10:55 -1765.181350* 0.0022 FIRE: 42 19:10:55 -1765.181361* 0.0016 FIRE: 43 19:10:55 -1765.181369* 0.0013 FIRE: 44 19:10:55 -1765.181375* 0.0017 FIRE: 45 19:10:55 -1765.181378* 0.0019 FIRE: 46 19:10:55 -1765.181382* 0.0019 FIRE: 47 19:10:55 -1765.181387* 0.0021 FIRE: 48 19:10:55 -1765.181394* 0.0018 FIRE: 49 19:10:55 -1765.181400* 0.0012 FIRE: 50 19:10:55 -1765.181402* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275184 Iterations: 312 Function evaluations: 594 Current VFE: 1.275184216231537 Energy of Supercell: -1769.997475255872 Unrelaxed Cell Volume: 5905.008953522393 Current Relaxed Cell Volume: 5901.511791692307 Current Relaxation Volume: 3.4971618300860428 Current Cell: [[1.80712335e+01 0.00000000e+00 0.00000000e+00] [2.74964806e-05 1.80712291e+01 0.00000000e+00] [2.72629071e-05 1.77662081e-05 1.80712331e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:30 -1765.182296* 0.0012 FIRE: 1 19:11:30 -1765.182297* 0.0011 FIRE: 2 19:11:30 -1765.182298* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275183 Iterations: 270 Function evaluations: 501 Current VFE: 1.275182780928617 Energy of Supercell: -1769.997475255872 Unrelaxed Cell Volume: 5905.008953522393 Current Relaxed Cell Volume: 5901.512946260948 Current Relaxation Volume: 3.496007261444902 Current Cell: [[ 1.80712295e+01 0.00000000e+00 0.00000000e+00] [-3.15561790e-06 1.80712361e+01 0.00000000e+00] [-4.32516120e-06 6.15128714e-06 1.80712337e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:52 -1765.182298* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275183 Iterations: 129 Function evaluations: 316 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:07 -1765.182298* 0.0009 FIRE: 1 19:12:07 -1765.182298* 0.0009 FIRE: 2 19:12:07 -1765.182298* 0.0007 FIRE: 3 19:12:07 -1765.182299* 0.0005 FIRE: 4 19:12:07 -1765.182300* 0.0004 FIRE: 5 19:12:07 -1765.182300* 0.0003 FIRE: 6 19:12:07 -1765.182300* 0.0003 FIRE: 7 19:12:07 -1765.182301* 0.0002 FIRE: 8 19:12:07 -1765.182301* 0.0003 FIRE: 9 19:12:07 -1765.182301* 0.0002 FIRE: 10 19:12:07 -1765.182301* 0.0002 FIRE: 11 19:12:07 -1765.182301* 0.0002 FIRE: 12 19:12:07 -1765.182301* 0.0002 FIRE: 13 19:12:07 -1765.182301* 0.0002 FIRE: 14 19:12:07 -1765.182301* 0.0001 FIRE: 15 19:12:07 -1765.182301* 0.0001 FIRE: 16 19:12:07 -1765.182301* 0.0001 FIRE: 17 19:12:07 -1765.182301* 0.0001 FIRE: 18 19:12:07 -1765.182301* 0.0001 FIRE: 19 19:12:07 -1765.182301* 0.0001 FIRE: 20 19:12:07 -1765.182301* 0.0001 Optimization terminated successfully. Current function value: 1.275179 Iterations: 189 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.2751789892872694 Vacancy Formation Energy (unrelaxed): 1.3968730814196988 Unrelaxed Cell Volume: 5905.008953522393 Relaxed Cell Volume: 5901.512946260948 Relaxation Volume: 3.496007261444902 Relaxed Cell Vector: [18.071235440896658, -3.1610801640887633e-06, 18.07123574990572, -4.489451532434566e-06, 6.013822999179764e-06, 18.071234787811086] Unrelaxed Cell Vector: [18.07480081915856, 0.0, 18.07480081915856, 0.0, 0.0, 18.07480081915856] Relaxed Cell: [[ 1.80712354e+01 0.00000000e+00 0.00000000e+00] [-3.16108016e-06 1.80712357e+01 0.00000000e+00] [-4.48945153e-06 6.01382300e-06 1.80712348e+01]] Unrelaxed Cell: [[18.07480082 0. 0. ] [ 0. 18.07480082 0. ] [ 0. 0. 18.07480082]] Supercell Size: 6 Unrelaxed Cell: [[21.68976098 0. 0. ] [ 0. 21.68976098 0. ] [ 0. 0. 21.68976098]] Unrelaxed Cell Vector: [21.689760982990272, 0.0, 21.689760982990272, 0.0, 0.0, 21.689760982990272] Unrelaxed Cell Energy: -3058.5556372451947 Energy of Unrelaxed Cell With Vacancy: -3058.5556372451947 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:19 -3053.618769* 0.3549 FIRE: 1 19:12:19 -3053.634147* 0.3268 FIRE: 2 19:12:19 -3053.659997* 0.2727 FIRE: 3 19:12:19 -3053.688284* 0.1965 FIRE: 4 19:12:19 -3053.710805* 0.1048 FIRE: 5 19:12:19 -3053.722468* 0.0728 FIRE: 6 19:12:19 -3053.723931* 0.0767 FIRE: 7 19:12:19 -3053.724510* 0.0740 FIRE: 8 19:12:19 -3053.725605* 0.0689 FIRE: 9 19:12:19 -3053.727099* 0.0613 FIRE: 10 19:12:19 -3053.728834* 0.0519 FIRE: 11 19:12:19 -3053.730630* 0.0451 FIRE: 12 19:12:19 -3053.732313* 0.0375 FIRE: 13 19:12:19 -3053.733736* 0.0292 FIRE: 14 19:12:19 -3053.734893* 0.0197 FIRE: 15 19:12:19 -3053.735643* 0.0180 FIRE: 16 19:12:19 -3053.735990* 0.0323 FIRE: 17 19:12:19 -3053.736124* 0.0429 FIRE: 18 19:12:19 -3053.736179* 0.0423 FIRE: 19 19:12:19 -3053.736286* 0.0411 FIRE: 20 19:12:19 -3053.736439* 0.0393 FIRE: 21 19:12:19 -3053.736629* 0.0369 FIRE: 22 19:12:19 -3053.736844* 0.0340 FIRE: 23 19:12:19 -3053.737074* 0.0307 FIRE: 24 19:12:19 -3053.737307* 0.0269 FIRE: 25 19:12:19 -3053.737554* 0.0224 FIRE: 26 19:12:19 -3053.737798* 0.0171 FIRE: 27 19:12:19 -3053.738021* 0.0110 FIRE: 28 19:12:19 -3053.738206* 0.0080 FIRE: 29 19:12:19 -3053.738349* 0.0101 FIRE: 30 19:12:19 -3053.738470* 0.0118 FIRE: 31 19:12:19 -3053.738604* 0.0127 FIRE: 32 19:12:19 -3053.738788* 0.0147 FIRE: 33 19:12:19 -3053.739034* 0.0147 FIRE: 34 19:12:19 -3053.739313* 0.0118 FIRE: 35 19:12:19 -3053.739543* 0.0060 FIRE: 36 19:12:19 -3053.739641* 0.0046 FIRE: 37 19:12:19 -3053.739648* 0.0044 FIRE: 38 19:12:19 -3053.739660* 0.0040 FIRE: 39 19:12:19 -3053.739676* 0.0035 FIRE: 40 19:12:19 -3053.739695* 0.0027 FIRE: 41 19:12:19 -3053.739713* 0.0021 FIRE: 42 19:12:19 -3053.739730* 0.0014 FIRE: 43 19:12:19 -3053.739745* 0.0015 FIRE: 44 19:12:19 -3053.739760* 0.0017 FIRE: 45 19:12:19 -3053.739774* 0.0019 FIRE: 46 19:12:19 -3053.739790* 0.0020 FIRE: 47 19:12:19 -3053.739809* 0.0022 FIRE: 48 19:12:19 -3053.739831* 0.0019 FIRE: 49 19:12:19 -3053.739853* 0.0013 FIRE: 50 19:12:19 -3053.739870* 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: 1.275255 Iterations: 313 Function evaluations: 589 Current VFE: 1.275254997648517 Energy of Supercell: -3058.5556372451947 Unrelaxed Cell Volume: 10203.855471686686 Current Relaxed Cell Volume: 10200.356220087238 Current Relaxation Volume: 3.499251599447234 Current Cell: [[2.16872813e+01 0.00000000e+00 0.00000000e+00] [4.98991420e-05 2.16872811e+01 0.00000000e+00] [3.53694045e-05 4.04686563e-05 2.16872815e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:32 -3053.740387* 0.0015 FIRE: 1 19:12:32 -3053.740388* 0.0014 FIRE: 2 19:12:32 -3053.740391* 0.0011 FIRE: 3 19:12:32 -3053.740393* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275249 Iterations: 231 Function evaluations: 462 Current VFE: 1.275248910551909 Energy of Supercell: -3058.5556372451947 Unrelaxed Cell Volume: 10203.855471686686 Current Relaxed Cell Volume: 10200.357022310356 Current Relaxation Volume: 3.4984493763295177 Current Cell: [[ 2.16872808e+01 0.00000000e+00 0.00000000e+00] [-3.24379005e-07 2.16872831e+01 0.00000000e+00] [ 1.57147717e-07 8.88157907e-07 2.16872817e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:57 -3053.740393* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275249 Iterations: 99 Function evaluations: 263 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:16 -3053.740393* 0.0008 FIRE: 1 19:13:16 -3053.740394* 0.0008 FIRE: 2 19:13:16 -3053.740395* 0.0007 FIRE: 3 19:13:16 -3053.740397* 0.0005 FIRE: 4 19:13:16 -3053.740400* 0.0005 FIRE: 5 19:13:16 -3053.740403* 0.0004 FIRE: 6 19:13:16 -3053.740405* 0.0004 FIRE: 7 19:13:16 -3053.740408* 0.0004 FIRE: 8 19:13:16 -3053.740412* 0.0004 FIRE: 9 19:13:16 -3053.740415* 0.0003 FIRE: 10 19:13:16 -3053.740418* 0.0002 FIRE: 11 19:13:16 -3053.740421* 0.0002 FIRE: 12 19:13:16 -3053.740422* 0.0001 FIRE: 13 19:13:16 -3053.740423* 0.0001 FIRE: 14 19:13:16 -3053.740423* 0.0001 FIRE: 15 19:13:16 -3053.740423* 0.0001 FIRE: 16 19:13:16 -3053.740423* 0.0001 FIRE: 17 19:13:16 -3053.740423* 0.0001 FIRE: 18 19:13:16 -3053.740423* 0.0001 FIRE: 19 19:13:16 -3053.740423* 0.0001 FIRE: 20 19:13:16 -3053.740423* 0.0000 Optimization terminated successfully. Current function value: 1.275220 Iterations: 193 Function evaluations: 447 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2752195705179474 Vacancy Formation Energy (unrelaxed): 1.396873081441754 Unrelaxed Cell Volume: 10203.855471686686 Relaxed Cell Volume: 10200.357022310356 Relaxation Volume: 3.4984493763295177 Relaxed Cell Vector: [21.68728615122143, -3.3525204311999983e-07, 21.687286278488088, 1.5837319087755502e-07, 9.192072449766799e-07, 21.68728703233536] Unrelaxed Cell Vector: [21.689760982990272, 0.0, 21.689760982990272, 0.0, 0.0, 21.689760982990272] Relaxed Cell: [[ 2.16872862e+01 0.00000000e+00 0.00000000e+00] [-3.35252043e-07 2.16872863e+01 0.00000000e+00] [ 1.58373191e-07 9.19207245e-07 2.16872870e+01]] Unrelaxed Cell: [[21.68976098 0. 0. ] [ 0. 21.68976098 0. ] [ 0. 0. 21.68976098]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3968730814157198, 1.3968730814196988, 1.396873081441754] Formation Energy By Size: [1.2752153977171474, 1.2751789892872694, 1.2752195705179474] Relaxation Volume By Size: [3.4975963805945867, 3.496007261444902, 3.4984493763295177] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.39687308 1.39687308] Fitting Results: (array([ 1.39687308e+00, -5.21867854e-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: [1.2752154 1.27517899] Fitting Results: (array([1.27514079, 0.00477488]), 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: [3.49759638 3.49600726] Fitting Results: (array([3.49433999, 0.20840907]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.39687308 1.39687308] Fitting Results: (array([ 1.39687308e+00, -6.54391072e-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: [1.27517899 1.27521957] Fitting Results: (array([ 1.27527531, -0.01204058]), 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: [3.49600726 3.49844938] Fitting Results: (array([ 3.50180393, -0.72458354]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.39687308 1.39687308 1.39687308] Fitting Results: (array([ 1.39687308e+00, -2.05324279e-09]), array([1.25792387e-22]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.2752154 1.27517899 1.27521957] Fitting Results: (array([1.27519996e+00, 4.98739035e-04]), array([9.8082085e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.49759638 3.49600726 3.49844938] Fitting Results: (array([ 3.49762271, -0.02884902]), array([3.01945484e-06]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.39687308 1.39687308 1.39687308] Fitting Results: (array([ 1.39687308e+00, -3.26616590e-08, 1.06261668e-07]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.2752154 1.27517899 1.27521957] Fitting Results: (array([ 1.275384 , -0.08497024, 0.29671827]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [3.49759638 3.49600726 3.49844938] Fitting Results: (array([ 3.5078344 , -4.77102808, 16.46317973]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.39687308 1.39687308 1.39687308] Fitting Results: (array([ 1.39687308e+00, -1.82085304e-08, 2.05404462e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.2752154 1.27517899 1.27521957] Fitting Results: (array([ 1.27535235, -0.04461225, 0.57355826]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [3.49759638 3.49600726 3.49844938] Fitting Results: (array([ 3.50607814, -2.53179678, 31.82342828]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.39687308 1.39687308 1.39687308] Fitting Results: (array([ 1.39687308e+00, -1.34609295e-08, 5.47685507e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.2752154 1.27517899 1.27521957] Fitting Results: (array([ 1.27533196, -0.03135535, 1.52932192]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [3.49759638 3.49600726 3.49844938] Fitting Results: (array([ 3.50494664, -1.79624831, 84.85322227]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[1.3968730814238728, 1.39687308147205], [1.3968730814450616], [1.3968730815109738], [1.396873081499638], [1.3968730814923338]] Formation Energy Fits By Size: [[1.2751407902788723, 1.2752753139666813], [1.275199955278548], [1.2753840019793483], [1.2753523486537048], [1.2753319555194425]] Relaxation Volume Fits By Size: [[3.4943399888944104, 3.5018039297424512], [3.4976227122946493], [3.507834398507093], [3.506078138668447], [3.5049466416784663]] [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" 1.39687308147205 "source-unit" "eV" "source-std-uncert-value" 2.934003396151492e-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" [ "fcc" ] } "host-a" { "source-value" 3.614960163831712 "source-unit" "angstrom" } "host-b" { "source-value" 3.614960163831712 "source-unit" "angstrom" } "host-c" { "source-value" 3.614960163831712 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.539994950510985 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.614960163831712 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614960163831712 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614960163831712 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } { "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" 1.2752753139666813 "source-unit" "eV" "source-std-uncert-value" 0.00011257851344895166 } "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" [ "fcc" ] } "host-a" { "source-value" 3.614960163831712 "source-unit" "angstrom" } "host-b" { "source-value" 3.614960163831712 "source-unit" "angstrom" } "host-c" { "source-value" 3.614960163831712 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.539994950510985 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.614960163831712 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614960163831712 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614960163831712 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.5018039297424512 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008866635475917421 } "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" [ "fcc" ] } "host-a" { "source-value" 3.614960163831712 "source-unit" "angstrom" } "host-b" { "source-value" 3.614960163831712 "source-unit" "angstrom" } "host-c" { "source-value" 3.614960163831712 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } } ]