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_Cu__MO_759493141826_000 [3.614958965778353] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45983586 0. 0. ] [ 0. 14.45983586 0. ] [ 0. 0. 14.45983586]] Unrelaxed Cell Vector: [14.459835863113412, 0.0, 14.459835863113412, 0.0, 0.0, 14.459835863113412] Unrelaxed Cell Energy: -906.2386793115526 Energy of Unrelaxed Cell With Vacancy: -906.2386793115526 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:00 -901.301814* 0.3549 FIRE: 1 19:10:00 -901.315575* 0.3268 FIRE: 2 19:10:00 -901.341357* 0.2727 FIRE: 3 19:10:00 -901.369700* 0.1965 FIRE: 4 19:10:00 -901.392397* 0.1048 FIRE: 5 19:10:00 -901.404137* 0.0728 FIRE: 6 19:10:00 -901.405455* 0.0767 FIRE: 7 19:10:00 -901.406034* 0.0740 FIRE: 8 19:10:00 -901.407007* 0.0689 FIRE: 9 19:10:00 -901.408452* 0.0613 FIRE: 10 19:10:00 -901.410186* 0.0518 FIRE: 11 19:10:00 -901.412030* 0.0451 FIRE: 12 19:10:00 -901.413735* 0.0374 FIRE: 13 19:10:00 -901.415105* 0.0291 FIRE: 14 19:10:00 -901.416304* 0.0196 FIRE: 15 19:10:00 -901.417045* 0.0180 FIRE: 16 19:10:00 -901.417354* 0.0323 FIRE: 17 19:10:00 -901.417417* 0.0429 FIRE: 18 19:10:00 -901.417471* 0.0423 FIRE: 19 19:10:00 -901.417575* 0.0411 FIRE: 20 19:10:00 -901.417723* 0.0393 FIRE: 21 19:10:00 -901.417907* 0.0369 FIRE: 22 19:10:01 -901.418115* 0.0340 FIRE: 23 19:10:01 -901.418383* 0.0307 FIRE: 24 19:10:01 -901.418603* 0.0269 FIRE: 25 19:10:01 -901.418833* 0.0223 FIRE: 26 19:10:01 -901.419053* 0.0170 FIRE: 27 19:10:01 -901.419244* 0.0108 FIRE: 28 19:10:01 -901.419386* 0.0077 FIRE: 29 19:10:01 -901.419523* 0.0098 FIRE: 30 19:10:01 -901.419577* 0.0117 FIRE: 31 19:10:01 -901.419658* 0.0126 FIRE: 32 19:10:01 -901.419749* 0.0151 FIRE: 33 19:10:01 -901.419888* 0.0151 FIRE: 34 19:10:01 -901.420040* 0.0124 FIRE: 35 19:10:01 -901.420130* 0.0069 FIRE: 36 19:10:01 -901.420128* 0.0055 FIRE: 37 19:10:01 -901.420133* 0.0054 FIRE: 38 19:10:01 -901.420143* 0.0050 FIRE: 39 19:10:01 -901.420156* 0.0046 FIRE: 40 19:10:01 -901.420170* 0.0040 FIRE: 41 19:10:01 -901.420184* 0.0033 FIRE: 42 19:10:01 -901.420196* 0.0026 FIRE: 43 19:10:01 -901.420204* 0.0020 FIRE: 44 19:10:01 -901.420210* 0.0023 FIRE: 45 19:10:01 -901.420214* 0.0024 FIRE: 46 19:10:01 -901.420218* 0.0022 FIRE: 47 19:10:01 -901.420223* 0.0021 FIRE: 48 19:10:01 -901.420229* 0.0019 FIRE: 49 19:10:01 -901.420234* 0.0014 FIRE: 50 19:10:01 -901.420235* 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: 1.276206 Iterations: 280 Function evaluations: 552 Current VFE: 1.2762060981743844 Energy of Supercell: -906.2386793115526 Unrelaxed Cell Volume: 3023.3615782359884 Current Relaxed Cell Volume: 3019.2555855288515 Current Relaxation Volume: 4.10599270713692 Current Cell: [[ 1.44525768e+01 0.00000000e+00 0.00000000e+00] [-2.54440672e-05 1.44546580e+01 0.00000000e+00] [-1.01805480e-06 1.22752920e-04 1.44526263e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:04 -901.422478* 0.0016 FIRE: 1 19:10:04 -901.422479* 0.0015 FIRE: 2 19:10:04 -901.422480* 0.0012 FIRE: 3 19:10:04 -901.422480* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.276202 Iterations: 341 Function evaluations: 660 Current VFE: 1.276202028347825 Energy of Supercell: -906.2386793115526 Unrelaxed Cell Volume: 3023.3615782359884 Current Relaxed Cell Volume: 3019.267157367307 Current Relaxation Volume: 4.094420868681482 Current Cell: [[ 1.44525898e+01 0.00000000e+00 0.00000000e+00] [-2.49798034e-05 1.44546862e+01 0.00000000e+00] [-1.04837181e-06 1.26888781e-04 1.44526405e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:12 -901.422482* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.276202 Iterations: 83 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:18 -901.422482* 0.0008 FIRE: 1 19:10:18 -901.422483* 0.0007 FIRE: 2 19:10:18 -901.422483* 0.0006 FIRE: 3 19:10:18 -901.422483* 0.0004 FIRE: 4 19:10:18 -901.422483* 0.0003 FIRE: 5 19:10:18 -901.422484* 0.0002 FIRE: 6 19:10:18 -901.422484* 0.0002 FIRE: 7 19:10:18 -901.422484* 0.0003 FIRE: 8 19:10:18 -901.422488* 0.0003 FIRE: 9 19:10:18 -901.422488* 0.0002 FIRE: 10 19:10:18 -901.422488* 0.0002 FIRE: 11 19:10:18 -901.422488* 0.0002 FIRE: 12 19:10:18 -901.422488* 0.0002 FIRE: 13 19:10:18 -901.422488* 0.0002 FIRE: 14 19:10:18 -901.422488* 0.0002 FIRE: 15 19:10:18 -901.422488* 0.0001 FIRE: 16 19:10:18 -901.422488* 0.0001 FIRE: 17 19:10:18 -901.422488* 0.0001 FIRE: 18 19:10:18 -901.422488* 0.0000 FIRE: 19 19:10:18 -901.422488* 0.0001 FIRE: 20 19:10:18 -901.422488* 0.0001 Optimization terminated successfully. Current function value: 1.276190 Iterations: 325 Function evaluations: 669 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.2761898067387847 Vacancy Formation Energy (unrelaxed): 1.3968705006419668 Unrelaxed Cell Volume: 3023.3615782359884 Relaxed Cell Volume: 3019.267157367307 Relaxation Volume: 4.094420868681482 Relaxed Cell Vector: [14.452546209599616, -2.5004519447122692e-05, 14.454694545250334, -1.095060418674323e-06, 0.00012676815380433329, 14.452743831094143] Unrelaxed Cell Vector: [14.459835863113412, 0.0, 14.459835863113412, 0.0, 0.0, 14.459835863113412] Relaxed Cell: [[ 1.44525462e+01 0.00000000e+00 0.00000000e+00] [-2.50045194e-05 1.44546945e+01 0.00000000e+00] [-1.09506042e-06 1.26768154e-04 1.44527438e+01]] Unrelaxed Cell: [[14.45983586 0. 0. ] [ 0. 14.45983586 0. ] [ 0. 0. 14.45983586]] Supercell Size: 5 Unrelaxed Cell: [[18.07479483 0. 0. ] [ 0. 18.07479483 0. ] [ 0. 0. 18.07479483]] Unrelaxed Cell Vector: [18.074794828891765, 0.0, 18.074794828891765, 0.0, 0.0, 18.074794828891765] Unrelaxed Cell Energy: -1769.9974205300607 Energy of Unrelaxed Cell With Vacancy: -1769.9974205300607 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:28 -1765.060555* 0.3549 FIRE: 1 19:10:28 -1765.073336* 0.3268 FIRE: 2 19:10:28 -1765.098334* 0.2727 FIRE: 3 19:10:29 -1765.126653* 0.1965 FIRE: 4 19:10:29 -1765.149352* 0.1048 FIRE: 5 19:10:29 -1765.161191* 0.0728 FIRE: 6 19:10:29 -1765.162559* 0.0767 FIRE: 7 19:10:29 -1765.163090* 0.0740 FIRE: 8 19:10:29 -1765.164015* 0.0689 FIRE: 9 19:10:29 -1765.165609* 0.0613 FIRE: 10 19:10:29 -1765.167272* 0.0519 FIRE: 11 19:10:29 -1765.169170* 0.0451 FIRE: 12 19:10:29 -1765.171027* 0.0375 FIRE: 13 19:10:29 -1765.172404* 0.0292 FIRE: 14 19:10:29 -1765.173587* 0.0197 FIRE: 15 19:10:29 -1765.174388* 0.0180 FIRE: 16 19:10:29 -1765.174467* 0.0323 FIRE: 17 19:10:29 -1765.174480* 0.0430 FIRE: 18 19:10:29 -1765.174535* 0.0423 FIRE: 19 19:10:29 -1765.174642* 0.0411 FIRE: 20 19:10:29 -1765.174819* 0.0393 FIRE: 21 19:10:29 -1765.174960* 0.0369 FIRE: 22 19:10:29 -1765.175151* 0.0341 FIRE: 23 19:10:29 -1765.175283* 0.0307 FIRE: 24 19:10:29 -1765.175565* 0.0270 FIRE: 25 19:10:29 -1765.175836* 0.0224 FIRE: 26 19:10:29 -1765.176104* 0.0171 FIRE: 27 19:10:29 -1765.176376* 0.0110 FIRE: 28 19:10:29 -1765.176535* 0.0080 FIRE: 29 19:10:29 -1765.176798* 0.0101 FIRE: 30 19:10:29 -1765.176989* 0.0118 FIRE: 31 19:10:29 -1765.177165* 0.0127 FIRE: 32 19:10:29 -1765.177336* 0.0147 FIRE: 33 19:10:29 -1765.177564* 0.0146 FIRE: 34 19:10:29 -1765.177865* 0.0117 FIRE: 35 19:10:29 -1765.178058* 0.0059 FIRE: 36 19:10:29 -1765.178085* 0.0047 FIRE: 37 19:10:29 -1765.178091* 0.0045 FIRE: 38 19:10:29 -1765.178101* 0.0041 FIRE: 39 19:10:29 -1765.178115* 0.0035 FIRE: 40 19:10:29 -1765.178105* 0.0029 FIRE: 41 19:10:29 -1765.178119* 0.0022 FIRE: 42 19:10:29 -1765.178131* 0.0016 FIRE: 43 19:10:29 -1765.178139* 0.0013 FIRE: 44 19:10:29 -1765.178144* 0.0017 FIRE: 45 19:10:29 -1765.178148* 0.0019 FIRE: 46 19:10:29 -1765.178151* 0.0019 FIRE: 47 19:10:29 -1765.178181* 0.0021 FIRE: 48 19:10:29 -1765.178188* 0.0019 FIRE: 49 19:10:29 -1765.178243* 0.0012 FIRE: 50 19:10:29 -1765.178245* 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: 1.277152 Iterations: 430 Function evaluations: 829 Current VFE: 1.2771519870429984 Energy of Supercell: -1769.9974205300607 Unrelaxed Cell Volume: 5905.003082492159 Current Relaxed Cell Volume: 5899.835523758732 Current Relaxation Volume: 5.167558733426631 Current Cell: [[1.80695135e+01 0.00000000e+00 0.00000000e+00] [1.30802603e-04 1.80695130e+01 0.00000000e+00] [6.14984486e-05 6.38338766e-05 1.80695358e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:59 -1765.180274* 0.0012 FIRE: 1 19:10:59 -1765.180258* 0.0011 FIRE: 2 19:11:00 -1765.180259* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.277154 Iterations: 254 Function evaluations: 500 Current VFE: 1.2771535041053994 Energy of Supercell: -1769.9974205300607 Unrelaxed Cell Volume: 5905.003082492159 Current Relaxed Cell Volume: 5899.823884283438 Current Relaxation Volume: 5.179198208720663 Current Cell: [[1.80695016e+01 0.00000000e+00 0.00000000e+00] [1.30101939e-04 1.80695016e+01 0.00000000e+00] [6.15470931e-05 6.43193669e-05 1.80695235e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:18 -1765.180272* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.277154 Iterations: 231 Function evaluations: 489 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:30 -1765.180272* 0.0009 FIRE: 1 19:11:30 -1765.180256* 0.0008 FIRE: 2 19:11:30 -1765.180257* 0.0007 FIRE: 3 19:11:30 -1765.180257* 0.0005 FIRE: 4 19:11:30 -1765.180250* 0.0003 FIRE: 5 19:11:30 -1765.180250* 0.0003 FIRE: 6 19:11:31 -1765.180242* 0.0003 FIRE: 7 19:11:31 -1765.180242* 0.0003 FIRE: 8 19:11:31 -1765.180234* 0.0003 FIRE: 9 19:11:31 -1765.180234* 0.0002 FIRE: 10 19:11:31 -1765.180234* 0.0002 FIRE: 11 19:11:31 -1765.180234* 0.0002 FIRE: 12 19:11:31 -1765.180234* 0.0002 FIRE: 13 19:11:31 -1765.180226* 0.0002 FIRE: 14 19:11:31 -1765.180226* 0.0001 FIRE: 15 19:11:31 -1765.180226* 0.0001 FIRE: 16 19:11:31 -1765.180226* 0.0001 FIRE: 17 19:11:31 -1765.180226* 0.0001 FIRE: 18 19:11:31 -1765.180226* 0.0001 FIRE: 19 19:11:31 -1765.180226* 0.0001 FIRE: 20 19:11:31 -1765.180210* 0.0001 Optimization terminated successfully. Current function value: 1.277194 Iterations: 326 Function evaluations: 673 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.2771937732011338 Vacancy Formation Energy (unrelaxed): 1.3968705006373057 Unrelaxed Cell Volume: 5905.003082492159 Relaxed Cell Volume: 5899.823884283438 Relaxation Volume: 5.179198208720663 Relaxed Cell Vector: [18.070639857084387, 0.00013045738741816924, 18.069373987290504, 6.199662961906384e-05, 6.485312187494229e-05, 18.069378840227518] Unrelaxed Cell Vector: [18.074794828891765, 0.0, 18.074794828891765, 0.0, 0.0, 18.074794828891765] Relaxed Cell: [[1.80706399e+01 0.00000000e+00 0.00000000e+00] [1.30457387e-04 1.80693740e+01 0.00000000e+00] [6.19966296e-05 6.48531219e-05 1.80693788e+01]] Unrelaxed Cell: [[18.07479483 0. 0. ] [ 0. 18.07479483 0. ] [ 0. 0. 18.07479483]] Supercell Size: 6 Unrelaxed Cell: [[21.68975379 0. 0. ] [ 0. 21.68975379 0. ] [ 0. 0. 21.68975379]] Unrelaxed Cell Vector: [21.689753794670118, 0.0, 21.689753794670118, 0.0, 0.0, 21.689753794670118] Unrelaxed Cell Energy: -3058.5555426755473 Energy of Unrelaxed Cell With Vacancy: -3058.5555426755473 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:50 -3053.618677* 0.3549 FIRE: 1 19:11:50 -3053.631188* 0.3268 FIRE: 2 19:11:50 -3053.654912* 0.2727 FIRE: 3 19:11:50 -3053.682741* 0.1965 FIRE: 4 19:11:50 -3053.705391* 0.1048 FIRE: 5 19:11:50 -3053.717205* 0.0728 FIRE: 6 19:11:50 -3053.718623* 0.0767 FIRE: 7 19:11:50 -3053.719129* 0.0740 FIRE: 8 19:11:50 -3053.720030* 0.0689 FIRE: 9 19:11:50 -3053.721599* 0.0613 FIRE: 10 19:11:50 -3053.723360* 0.0519 FIRE: 11 19:11:51 -3053.725233* 0.0451 FIRE: 12 19:11:51 -3053.726968* 0.0375 FIRE: 13 19:11:51 -3053.728295* 0.0292 FIRE: 14 19:11:51 -3053.729503* 0.0197 FIRE: 15 19:11:51 -3053.730280* 0.0180 FIRE: 16 19:11:51 -3053.730409* 0.0323 FIRE: 17 19:11:51 -3053.730276* 0.0430 FIRE: 18 19:11:51 -3053.730331* 0.0423 FIRE: 19 19:11:51 -3053.730390* 0.0411 FIRE: 20 19:11:51 -3053.730494* 0.0393 FIRE: 21 19:11:51 -3053.730708* 0.0369 FIRE: 22 19:11:51 -3053.730778* 0.0341 FIRE: 23 19:11:51 -3053.730911* 0.0307 FIRE: 24 19:11:51 -3053.731022* 0.0270 FIRE: 25 19:11:51 -3053.731171* 0.0224 FIRE: 26 19:11:51 -3053.731417* 0.0171 FIRE: 27 19:11:51 -3053.731690* 0.0110 FIRE: 28 19:11:51 -3053.731730* 0.0080 FIRE: 29 19:11:51 -3053.731949* 0.0101 FIRE: 30 19:11:51 -3053.732096* 0.0118 FIRE: 31 19:11:51 -3053.732381* 0.0127 FIRE: 32 19:11:51 -3053.732714* 0.0147 FIRE: 33 19:11:51 -3053.732989* 0.0147 FIRE: 34 19:11:51 -3053.733321* 0.0117 FIRE: 35 19:11:51 -3053.733604* 0.0060 FIRE: 36 19:11:51 -3053.733804* 0.0046 FIRE: 37 19:11:51 -3053.733811* 0.0044 FIRE: 38 19:11:51 -3053.733872* 0.0040 FIRE: 39 19:11:51 -3053.733888* 0.0034 FIRE: 40 19:11:51 -3053.733907* 0.0027 FIRE: 41 19:11:51 -3053.733926* 0.0021 FIRE: 42 19:11:51 -3053.733943* 0.0014 FIRE: 43 19:11:51 -3053.733934* 0.0015 FIRE: 44 19:11:51 -3053.734071* 0.0017 FIRE: 45 19:11:51 -3053.734061* 0.0019 FIRE: 46 19:11:51 -3053.734102* 0.0020 FIRE: 47 19:11:51 -3053.734146* 0.0022 FIRE: 48 19:11:51 -3053.734194* 0.0019 FIRE: 49 19:11:51 -3053.734265* 0.0013 FIRE: 50 19:11:51 -3053.734234* 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: 1.278078 Iterations: 260 Function evaluations: 533 Current VFE: 1.2780779105960391 Energy of Supercell: -3058.5555426755473 Unrelaxed Cell Volume: 10203.84532654644 Current Relaxed Cell Volume: 10197.837039541768 Current Relaxation Volume: 6.008287004671729 Current Cell: [[ 2.16861662e+01 0.00000000e+00 0.00000000e+00] [ 6.35414832e-05 2.16851670e+01 0.00000000e+00] [ 1.73473405e-04 -1.32943659e-04 2.16851542e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:18 -3053.737470* 0.0016 FIRE: 1 19:12:18 -3053.737451* 0.0014 FIRE: 2 19:12:18 -3053.737445* 0.0012 FIRE: 3 19:12:18 -3053.737423* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.278099 Iterations: 272 Function evaluations: 520 Current VFE: 1.27809939178087 Energy of Supercell: -3058.5555426755473 Unrelaxed Cell Volume: 10203.84532654644 Current Relaxed Cell Volume: 10197.676768675563 Current Relaxation Volume: 6.168557870876612 Current Cell: [[ 2.16859929e+01 0.00000000e+00 0.00000000e+00] [ 6.33754643e-05 2.16851206e+01 0.00000000e+00] [ 1.74903280e-04 -1.32645640e-04 2.16850331e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:39 -3053.737448* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.278099 Iterations: 82 Function evaluations: 259 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:49 -3053.737448* 0.0008 FIRE: 1 19:12:49 -3053.737429* 0.0008 FIRE: 2 19:12:50 -3053.737430* 0.0007 FIRE: 3 19:12:50 -3053.737415* 0.0006 FIRE: 4 19:12:50 -3053.737397* 0.0005 FIRE: 5 19:12:50 -3053.737379* 0.0004 FIRE: 6 19:12:50 -3053.737349* 0.0004 FIRE: 7 19:12:50 -3053.737344* 0.0004 FIRE: 8 19:12:50 -3053.737314* 0.0003 FIRE: 9 19:12:50 -3053.737269* 0.0003 FIRE: 10 19:12:50 -3053.737251* 0.0002 FIRE: 11 19:12:50 -3053.737205* 0.0002 FIRE: 12 19:12:50 -3053.737121* 0.0001 FIRE: 13 19:12:50 -3053.737027* 0.0001 FIRE: 14 19:12:50 -3053.737027* 0.0001 FIRE: 15 19:12:50 -3053.737027* 0.0001 FIRE: 16 19:12:50 -3053.737027* 0.0001 FIRE: 17 19:12:50 -3053.737027* 0.0001 FIRE: 18 19:12:50 -3053.737027* 0.0001 FIRE: 19 19:12:50 -3053.737027* 0.0001 FIRE: 20 19:12:50 -3053.737027* 0.0000 Optimization terminated successfully. Current function value: 1.278407 Iterations: 351 Function evaluations: 701 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2784074384735504 Vacancy Formation Energy (unrelaxed): 1.39687050064731 Unrelaxed Cell Volume: 10203.84532654644 Relaxed Cell Volume: 10197.676768675563 Relaxation Volume: 6.168557870876612 Relaxed Cell Vector: [21.684522125799116, 6.474675673794067e-05, 21.684568576635094, 0.00017011183886963882, -0.00013537391850536963, 21.68458715136552] Unrelaxed Cell Vector: [21.689753794670118, 0.0, 21.689753794670118, 0.0, 0.0, 21.689753794670118] Relaxed Cell: [[ 2.16845221e+01 0.00000000e+00 0.00000000e+00] [ 6.47467567e-05 2.16845686e+01 0.00000000e+00] [ 1.70111839e-04 -1.35373919e-04 2.16845872e+01]] Unrelaxed Cell: [[21.68975379 0. 0. ] [ 0. 21.68975379 0. ] [ 0. 0. 21.68975379]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3968705006419668, 1.3968705006373057, 1.39687050064731] Formation Energy By Size: [1.2761898067387847, 1.2771937732011338, 1.2784074384735504] Relaxation Volume By Size: [4.094420868681482, 5.179198208720663, 6.168557870876612] [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: [1.3968705 1.3968705] Fitting Results: (array([1.39687050e+00, 6.11275599e-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: [1.27618981 1.27719377] Fitting Results: (array([ 1.27824712, -0.13166773]), 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: [4.09442087 5.17919821] Fitting Results: (array([ 6.31732525, -142.26588066]), 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: [1.3968705 1.3968705] Fitting Results: (array([ 1.39687050e+00, -2.96840645e-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: [1.27719377 1.27840744] Fitting Results: (array([ 1.28007456, -0.36009849]), 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: [5.17919821 6.16855787] Fitting Results: (array([ 7.5275684 , -293.54627339]), 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: [1.3968705 1.3968705 1.3968705] Fitting Results: (array([ 1.39687050e+00, -2.99005178e-10]), array([4.44478825e-23]), 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: [1.27618981 1.27719377 1.27840744] Fitting Results: (array([ 1.27905085, -0.1897572 ]), array([1.81001129e-07]), 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: [4.09442087 5.17919821 6.16855787] Fitting Results: (array([ 6.84960352, -180.73617225]), array([0.07938481]), 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: [1.3968705 1.3968705 1.3968705] Fitting Results: (array([ 1.39687050e+00, -1.84934671e-08, 6.31647800e-08]), 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: [1.27618981 1.27719377 1.27840744] Fitting Results: (array([ 1.28155104, -1.35081629, 4.03078925]), 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: [4.09442087 5.17919821 6.16855787] Fitting Results: (array([ 8.50538074, -949.65835335, 2669.42768749]), 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: [1.3968705 1.3968705 1.3968705] Fitting Results: (array([ 1.39687050e+00, -9.90214060e-09, 1.22097911e-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: [1.27618981 1.27719377 1.27840744] Fitting Results: (array([ 1.28112104, -0.80257047, 7.79154057]), 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: [4.09442087 5.17919821 6.16855787] Fitting Results: (array([ 8.22061141, -586.57745922, 5160.02023654]), 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: [1.3968705 1.3968705 1.3968705] Fitting Results: (array([ 1.39687050e+00, -7.08003951e-09, 3.25558927e-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: [1.27618981 1.27719377 1.27840744] Fitting Results: (array([ 1.28084401, -0.62248127, 20.775176 ]), 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: [4.09442087 5.17919821 6.16855787] Fitting Results: (array([ 8.03714446e+00, -4.67311710e+02, 1.37585536e+04]), 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: [[1.3968705006324145, 1.3968705006610531], [1.39687050064501], [1.3968705006841902], [1.3968705006774524], [1.3968705006731101]] Formation Energy Fits By Size: [[1.2782471150632697, 1.2800745611004967], [1.2790508459597507], [1.2815510406802422], [1.2811210439603036], [1.2808440120635385]] Relaxation Volume Fits By Size: [[6.31732525400767, 7.527568395816101], [6.849603518596923], [8.505380735555343], [8.220611406828214], [8.037144455524913]] [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" 1.3968705006610531 "source-unit" "eV" "source-std-uncert-value" 0.00030804669268036464 } "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" 3.614958965778353 "source-unit" "angstrom" } "host-b" { "source-value" 3.614958965778353 "source-unit" "angstrom" } "host-c" { "source-value" 3.614958965778353 "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" 3.539994841060098 "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" 3.614958965778353 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614958965778353 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614958965778353 "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" 1.2800745611004967 "source-unit" "eV" "source-std-uncert-value" 0.0015082720955705477 } "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" 3.614958965778353 "source-unit" "angstrom" } "host-b" { "source-value" 3.614958965778353 "source-unit" "angstrom" } "host-c" { "source-value" 3.614958965778353 "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" 3.539994841060098 "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" 3.614958965778353 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614958965778353 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614958965778353 "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" 7.527568395816101 "source-unit" "angstrom^3" "source-std-uncert-value" 1.5178193134375297 } "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" 3.614958965778353 "source-unit" "angstrom" } "host-b" { "source-value" 3.614958965778353 "source-unit" "angstrom" } "host-c" { "source-value" 3.614958965778353 "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" ] } } ]