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 Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 [5.463848382234573] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.39154515 0. 0. ] [ 0. 16.39154515 0. ] [ 0. 0. 16.39154515]] Unrelaxed Cell Vector: [16.39154514670372, 0.0, 16.39154514670372, 0.0, 0.0, 16.39154514670372] Unrelaxed Cell Energy: -993.5951532027882 Energy of Unrelaxed Cell With Vacancy: -993.5951532027882 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:15 -985.987028* 1.5820 FIRE: 1 16:15:15 -986.083048* 1.2981 FIRE: 2 16:15:16 -986.207385* 0.7588 FIRE: 3 16:15:16 -986.270548* 0.0864 FIRE: 4 16:15:16 -986.247186* 0.4270 FIRE: 5 16:15:16 -986.249678* 0.4110 FIRE: 6 16:15:16 -986.254268* 0.3792 FIRE: 7 16:15:17 -986.260230* 0.3323 FIRE: 8 16:15:17 -986.266613* 0.2712 FIRE: 9 16:15:17 -986.272378* 0.1970 FIRE: 10 16:15:17 -986.276576* 0.1120 FIRE: 11 16:15:18 -986.278527* 0.0250 FIRE: 12 16:15:18 -986.278001* 0.0803 FIRE: 13 16:15:18 -986.278039* 0.0792 FIRE: 14 16:15:18 -986.278113* 0.0769 FIRE: 15 16:15:18 -986.278218* 0.0736 FIRE: 16 16:15:18 -986.278348* 0.0693 FIRE: 17 16:15:19 -986.278496* 0.0639 FIRE: 18 16:15:19 -986.278653* 0.0578 FIRE: 19 16:15:19 -986.278811* 0.0508 FIRE: 20 16:15:19 -986.278976* 0.0424 FIRE: 21 16:15:19 -986.279135* 0.0323 FIRE: 22 16:15:19 -986.279268* 0.0207 FIRE: 23 16:15:19 -986.279355* 0.0076 FIRE: 24 16:15:19 -986.279381* 0.0089 FIRE: 25 16:15:19 -986.279383* 0.0088 FIRE: 26 16:15:19 -986.279385* 0.0087 FIRE: 27 16:15:19 -986.279389* 0.0085 FIRE: 28 16:15:20 -986.279394* 0.0083 FIRE: 29 16:15:20 -986.279400* 0.0080 FIRE: 30 16:15:20 -986.279407* 0.0076 FIRE: 31 16:15:20 -986.279415* 0.0072 FIRE: 32 16:15:20 -986.279424* 0.0067 FIRE: 33 16:15:20 -986.279434* 0.0062 FIRE: 34 16:15:21 -986.279446* 0.0055 FIRE: 35 16:15:21 -986.279460* 0.0047 FIRE: 36 16:15:21 -986.279474* 0.0039 FIRE: 37 16:15:21 -986.279490* 0.0037 FIRE: 38 16:15:21 -986.279505* 0.0039 FIRE: 39 16:15:21 -986.279521* 0.0040 FIRE: 40 16:15:21 -986.279538* 0.0047 FIRE: 41 16:15:21 -986.279555* 0.0049 FIRE: 42 16:15:21 -986.279571* 0.0044 FIRE: 43 16:15:21 -986.279585* 0.0031 FIRE: 44 16:15:22 -986.279594* 0.0011 FIRE: 45 16:15:22 -986.279594* 0.0018 FIRE: 46 16:15:22 -986.279594* 0.0017 FIRE: 47 16:15:22 -986.279595* 0.0017 FIRE: 48 16:15:22 -986.279595* 0.0015 FIRE: 49 16:15:22 -986.279596* 0.0014 FIRE: 50 16:15:22 -986.279597* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.714945 Iterations: 393 Function evaluations: 686 Current VFE: 2.714944920716448 Energy of Supercell: -993.5951532027882 Unrelaxed Cell Volume: 4404.125464407491 Current Relaxed Cell Volume: 4407.424489847041 Current Relaxation Volume: -3.2990254395499505 Current Cell: [[ 1.63956371e+01 0.00000000e+00 0.00000000e+00] [ 5.18619878e-07 1.63956367e+01 0.00000000e+00] [-1.89458683e-07 -5.72142019e-08 1.63956371e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:39 -986.280231* 0.0019 FIRE: 1 16:16:39 -986.280232* 0.0015 FIRE: 2 16:16:39 -986.280234* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.714942 Iterations: 135 Function evaluations: 312 Current VFE: 2.714941639731819 Energy of Supercell: -993.5951532027882 Unrelaxed Cell Volume: 4404.125464407491 Current Relaxed Cell Volume: 4407.430935326779 Current Relaxation Volume: -3.305470919288382 Current Cell: [[ 1.63956450e+01 0.00000000e+00 0.00000000e+00] [ 5.32500443e-07 1.63956449e+01 0.00000000e+00] [-1.86998088e-07 -5.88086988e-08 1.63956450e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:18 -986.280234* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.714942 Iterations: 119 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:44 -986.280234* 0.0009 FIRE: 1 16:17:44 -986.280235* 0.0008 FIRE: 2 16:17:44 -986.280235* 0.0007 FIRE: 3 16:17:44 -986.280236* 0.0005 FIRE: 4 16:17:45 -986.280237* 0.0005 FIRE: 5 16:17:45 -986.280237* 0.0008 FIRE: 6 16:17:45 -986.280238* 0.0008 FIRE: 7 16:17:45 -986.280238* 0.0006 FIRE: 8 16:17:45 -986.280238* 0.0006 FIRE: 9 16:17:45 -986.280238* 0.0005 FIRE: 10 16:17:45 -986.280238* 0.0005 FIRE: 11 16:17:45 -986.280238* 0.0004 FIRE: 12 16:17:45 -986.280238* 0.0003 FIRE: 13 16:17:45 -986.280238* 0.0002 FIRE: 14 16:17:45 -986.280238* 0.0001 FIRE: 15 16:17:45 -986.280238* 0.0001 FIRE: 16 16:17:45 -986.280238* 0.0002 FIRE: 17 16:17:46 -986.280238* 0.0003 FIRE: 18 16:17:46 -986.280238* 0.0003 FIRE: 19 16:17:46 -986.280238* 0.0002 FIRE: 20 16:17:46 -986.280238* 0.0002 Optimization terminated successfully. Current function value: 2.714938 Iterations: 190 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 2.714937744075769 Vacancy Formation Energy (unrelaxed): 3.0081472138781464 Unrelaxed Cell Volume: 4404.125464407491 Relaxed Cell Volume: 4407.430935326779 Relaxation Volume: -3.305470919288382 Relaxed Cell Vector: [16.3956528266377, 5.254346000266977e-07, 16.395652879004054, -1.9300989841459627e-07, -5.911321191807883e-08, 16.395652698449595] Unrelaxed Cell Vector: [16.39154514670372, 0.0, 16.39154514670372, 0.0, 0.0, 16.39154514670372] Relaxed Cell: [[ 1.63956528e+01 0.00000000e+00 0.00000000e+00] [ 5.25434600e-07 1.63956529e+01 0.00000000e+00] [-1.93009898e-07 -5.91132119e-08 1.63956527e+01]] Unrelaxed Cell: [[16.39154515 0. 0. ] [ 0. 16.39154515 0. ] [ 0. 0. 16.39154515]] Supercell Size: 4 Unrelaxed Cell: [[21.85539353 0. 0. ] [ 0. 21.85539353 0. ] [ 0. 0. 21.85539353]] Unrelaxed Cell Vector: [21.855393528938293, 0.0, 21.855393528938293, 0.0, 0.0, 21.855393528938293] Unrelaxed Cell Energy: -2355.18851129565 Energy of Unrelaxed Cell With Vacancy: -2355.18851129565 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:18:23 -2347.580387* 1.5820 FIRE: 1 16:18:24 -2347.676339* 1.2982 FIRE: 2 16:18:24 -2347.800587* 0.7590 FIRE: 3 16:18:24 -2347.863716* 0.0868 FIRE: 4 16:18:24 -2347.840453* 0.4266 FIRE: 5 16:18:24 -2347.842948* 0.4105 FIRE: 6 16:18:24 -2347.847544* 0.3787 FIRE: 7 16:18:24 -2347.853511* 0.3319 FIRE: 8 16:18:24 -2347.859896* 0.2708 FIRE: 9 16:18:24 -2347.865659* 0.1966 FIRE: 10 16:18:25 -2347.869849* 0.1115 FIRE: 11 16:18:25 -2347.871783* 0.0242 FIRE: 12 16:18:25 -2347.871231* 0.0805 FIRE: 13 16:18:25 -2347.871269* 0.0794 FIRE: 14 16:18:25 -2347.871341* 0.0771 FIRE: 15 16:18:25 -2347.871445* 0.0738 FIRE: 16 16:18:25 -2347.871573* 0.0694 FIRE: 17 16:18:25 -2347.871719* 0.0641 FIRE: 18 16:18:25 -2347.871875* 0.0579 FIRE: 19 16:18:25 -2347.872031* 0.0510 FIRE: 20 16:18:25 -2347.872193* 0.0425 FIRE: 21 16:18:26 -2347.872350* 0.0324 FIRE: 22 16:18:26 -2347.872481* 0.0207 FIRE: 23 16:18:26 -2347.872567* 0.0077 FIRE: 24 16:18:26 -2347.872596* 0.0085 FIRE: 25 16:18:26 -2347.872597* 0.0085 FIRE: 26 16:18:26 -2347.872600* 0.0083 FIRE: 27 16:18:26 -2347.872604* 0.0082 FIRE: 28 16:18:26 -2347.872610* 0.0079 FIRE: 29 16:18:26 -2347.872616* 0.0076 FIRE: 30 16:18:27 -2347.872624* 0.0073 FIRE: 31 16:18:27 -2347.872632* 0.0069 FIRE: 32 16:18:27 -2347.872642* 0.0065 FIRE: 33 16:18:27 -2347.872654* 0.0059 FIRE: 34 16:18:27 -2347.872668* 0.0053 FIRE: 35 16:18:27 -2347.872683* 0.0046 FIRE: 36 16:18:27 -2347.872700* 0.0038 FIRE: 37 16:18:27 -2347.872718* 0.0039 FIRE: 38 16:18:27 -2347.872738* 0.0042 FIRE: 39 16:18:27 -2347.872759* 0.0044 FIRE: 40 16:18:27 -2347.872782* 0.0048 FIRE: 41 16:18:28 -2347.872808* 0.0050 FIRE: 42 16:18:28 -2347.872835* 0.0046 FIRE: 43 16:18:28 -2347.872862* 0.0035 FIRE: 44 16:18:28 -2347.872887* 0.0015 FIRE: 45 16:18:28 -2347.872905* 0.0013 FIRE: 46 16:18:28 -2347.872916* 0.0028 FIRE: 47 16:18:28 -2347.872923* 0.0037 FIRE: 48 16:18:28 -2347.872926* 0.0030 FIRE: 49 16:18:28 -2347.872926* 0.0029 FIRE: 50 16:18:28 -2347.872927* 0.0026 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.715339 Iterations: 385 Function evaluations: 684 Current VFE: 2.715338810497542 Energy of Supercell: -2355.18851129565 Unrelaxed Cell Volume: 10439.40850822515 Current Relaxed Cell Volume: 10442.78071580413 Current Relaxation Volume: -3.3722075789810333 Current Cell: [[ 2.18577468e+01 0.00000000e+00 0.00000000e+00] [-8.61086536e-08 2.18577463e+01 0.00000000e+00] [ 5.20759703e-07 -7.02045788e-08 2.18577467e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:20 -2347.873195* 0.0016 FIRE: 1 16:19:20 -2347.873197* 0.0015 FIRE: 2 16:19:20 -2347.873200* 0.0013 FIRE: 3 16:19:20 -2347.873204* 0.0011 FIRE: 4 16:19:20 -2347.873208* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.715326 Iterations: 133 Function evaluations: 313 Current VFE: 2.7153259875785807 Energy of Supercell: -2355.18851129565 Unrelaxed Cell Volume: 10439.40850822515 Current Relaxed Cell Volume: 10442.79005511315 Current Relaxation Volume: -3.38154688800023 Current Cell: [[ 2.18577527e+01 0.00000000e+00 0.00000000e+00] [-8.50925198e-08 2.18577532e+01 0.00000000e+00] [ 5.33210153e-07 -7.06491945e-08 2.18577533e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:44 -2347.873208* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.715326 Iterations: 118 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:02 -2347.873208* 0.0008 FIRE: 1 16:20:02 -2347.873208* 0.0008 FIRE: 2 16:20:02 -2347.873209* 0.0007 FIRE: 3 16:20:02 -2347.873211* 0.0006 FIRE: 4 16:20:02 -2347.873212* 0.0005 FIRE: 5 16:20:02 -2347.873214* 0.0003 FIRE: 6 16:20:02 -2347.873214* 0.0002 FIRE: 7 16:20:02 -2347.873215* 0.0001 FIRE: 8 16:20:02 -2347.873215* 0.0002 FIRE: 9 16:20:02 -2347.873215* 0.0002 FIRE: 10 16:20:02 -2347.873215* 0.0002 FIRE: 11 16:20:02 -2347.873215* 0.0001 FIRE: 12 16:20:02 -2347.873215* 0.0001 FIRE: 13 16:20:02 -2347.873215* 0.0001 FIRE: 14 16:20:03 -2347.873215* 0.0001 FIRE: 15 16:20:03 -2347.873215* 0.0001 FIRE: 16 16:20:03 -2347.873215* 0.0001 FIRE: 17 16:20:03 -2347.873215* 0.0001 FIRE: 18 16:20:03 -2347.873215* 0.0001 FIRE: 19 16:20:03 -2347.873215* 0.0000 FIRE: 20 16:20:03 -2347.873215* 0.0000 Optimization terminated successfully. Current function value: 2.715319 Iterations: 174 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 2.7153186331497636 Vacancy Formation Energy (unrelaxed): 3.0081472138726895 Unrelaxed Cell Volume: 10439.40850822515 Relaxed Cell Volume: 10442.79005511315 Relaxation Volume: -3.38154688800023 Relaxed Cell Vector: [21.857756263715235, -8.537947355840985e-08, 21.857757079629167, 5.452771601067188e-07, -7.220188436726148e-08, 21.85775640683614] Unrelaxed Cell Vector: [21.855393528938293, 0.0, 21.855393528938293, 0.0, 0.0, 21.855393528938293] Relaxed Cell: [[ 2.18577563e+01 0.00000000e+00 0.00000000e+00] [-8.53794736e-08 2.18577571e+01 0.00000000e+00] [ 5.45277160e-07 -7.22018844e-08 2.18577564e+01]] Unrelaxed Cell: [[21.85539353 0. 0. ] [ 0. 21.85539353 0. ] [ 0. 0. 21.85539353]] Supercell Size: 5 Unrelaxed Cell: [[27.31924191 0. 0. ] [ 0. 27.31924191 0. ] [ 0. 0. 27.31924191]] Unrelaxed Cell Vector: [27.319241911172867, 0.0, 27.319241911172867, 0.0, 0.0, 27.319241911172867] Unrelaxed Cell Energy: -4599.977561123864 Energy of Unrelaxed Cell With Vacancy: -4599.977561123864 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:26 -4592.369436* 1.5820 FIRE: 1 16:20:26 -4592.465389* 1.2982 FIRE: 2 16:20:26 -4592.589638* 0.7590 FIRE: 3 16:20:26 -4592.652768* 0.0868 FIRE: 4 16:20:26 -4592.629505* 0.4266 FIRE: 5 16:20:26 -4592.632000* 0.4105 FIRE: 6 16:20:26 -4592.636596* 0.3787 FIRE: 7 16:20:26 -4592.642564* 0.3319 FIRE: 8 16:20:26 -4592.648949* 0.2708 FIRE: 9 16:20:26 -4592.654713* 0.1966 FIRE: 10 16:20:26 -4592.658904* 0.1115 FIRE: 11 16:20:26 -4592.660840* 0.0243 FIRE: 12 16:20:27 -4592.660292* 0.0805 FIRE: 13 16:20:27 -4592.660329* 0.0794 FIRE: 14 16:20:27 -4592.660402* 0.0771 FIRE: 15 16:20:27 -4592.660505* 0.0738 FIRE: 16 16:20:27 -4592.660634* 0.0694 FIRE: 17 16:20:27 -4592.660780* 0.0641 FIRE: 18 16:20:27 -4592.660935* 0.0579 FIRE: 19 16:20:27 -4592.661091* 0.0510 FIRE: 20 16:20:27 -4592.661255* 0.0425 FIRE: 21 16:20:27 -4592.661411* 0.0324 FIRE: 22 16:20:27 -4592.661543* 0.0207 FIRE: 23 16:20:27 -4592.661630* 0.0077 FIRE: 24 16:20:27 -4592.661659* 0.0085 FIRE: 25 16:20:27 -4592.661661* 0.0085 FIRE: 26 16:20:27 -4592.661664* 0.0083 FIRE: 27 16:20:27 -4592.661668* 0.0082 FIRE: 28 16:20:27 -4592.661673* 0.0079 FIRE: 29 16:20:27 -4592.661680* 0.0076 FIRE: 30 16:20:27 -4592.661688* 0.0073 FIRE: 31 16:20:27 -4592.661696* 0.0069 FIRE: 32 16:20:27 -4592.661707* 0.0065 FIRE: 33 16:20:27 -4592.661719* 0.0059 FIRE: 34 16:20:27 -4592.661733* 0.0053 FIRE: 35 16:20:27 -4592.661748* 0.0046 FIRE: 36 16:20:27 -4592.661766* 0.0038 FIRE: 37 16:20:27 -4592.661785* 0.0039 FIRE: 38 16:20:28 -4592.661806* 0.0042 FIRE: 39 16:20:28 -4592.661828* 0.0043 FIRE: 40 16:20:28 -4592.661852* 0.0047 FIRE: 41 16:20:28 -4592.661880* 0.0050 FIRE: 42 16:20:28 -4592.661909* 0.0046 FIRE: 43 16:20:28 -4592.661939* 0.0035 FIRE: 44 16:20:28 -4592.661967* 0.0016 FIRE: 45 16:20:28 -4592.661989* 0.0013 FIRE: 46 16:20:28 -4592.662006* 0.0028 FIRE: 47 16:20:28 -4592.662019* 0.0037 FIRE: 48 16:20:28 -4592.662030* 0.0030 FIRE: 49 16:20:28 -4592.662036* 0.0016 FIRE: 50 16:20:28 -4592.662037* 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: 2.715410 Iterations: 304 Function evaluations: 579 Current VFE: 2.7154097704114974 Energy of Supercell: -4599.977561123864 Unrelaxed Cell Volume: 20389.469742627225 Current Relaxed Cell Volume: 20392.876383052615 Current Relaxation Volume: -3.4066404253899236 Current Cell: [[ 2.73207641e+01 0.00000000e+00 0.00000000e+00] [ 7.81525085e-07 2.73207637e+01 0.00000000e+00] [ 2.56113707e-07 -3.12599913e-07 2.73207622e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:21:09 -4592.662174* 0.0017 FIRE: 1 16:21:09 -4592.662176* 0.0015 FIRE: 2 16:21:09 -4592.662180* 0.0012 FIRE: 3 16:21:09 -4592.662185* 0.0011 FIRE: 4 16:21:09 -4592.662190* 0.0011 FIRE: 5 16:21:10 -4592.662195* 0.0010 FIRE: 6 16:21:10 -4592.662200* 0.0007 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.715384 Iterations: 142 Function evaluations: 328 Current VFE: 2.7153835609751695 Energy of Supercell: -4599.977561123864 Unrelaxed Cell Volume: 20389.469742627225 Current Relaxed Cell Volume: 20392.893355868182 Current Relaxation Volume: -3.423613240956911 Current Cell: [[ 2.73207706e+01 0.00000000e+00 0.00000000e+00] [ 7.98423624e-07 2.73207705e+01 0.00000000e+00] [ 2.53399869e-07 -3.20602288e-07 2.73207716e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:21:32 -4592.662200* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.715384 Iterations: 137 Function evaluations: 313 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:21:40 -4592.662200* 0.0007 FIRE: 1 16:21:40 -4592.662200* 0.0006 FIRE: 2 16:21:40 -4592.662201* 0.0004 FIRE: 3 16:21:40 -4592.662202* 0.0003 FIRE: 4 16:21:40 -4592.662203* 0.0003 FIRE: 5 16:21:40 -4592.662204* 0.0004 FIRE: 6 16:21:40 -4592.662205* 0.0003 FIRE: 7 16:21:40 -4592.662207* 0.0002 FIRE: 8 16:21:40 -4592.662207* 0.0002 FIRE: 9 16:21:40 -4592.662208* 0.0003 FIRE: 10 16:21:40 -4592.662209* 0.0003 FIRE: 11 16:21:40 -4592.662209* 0.0002 FIRE: 12 16:21:40 -4592.662209* 0.0002 FIRE: 13 16:21:40 -4592.662209* 0.0002 FIRE: 14 16:21:41 -4592.662209* 0.0002 FIRE: 15 16:21:41 -4592.662209* 0.0001 FIRE: 16 16:21:41 -4592.662209* 0.0001 FIRE: 17 16:21:41 -4592.662209* 0.0001 FIRE: 18 16:21:41 -4592.662209* 0.0001 FIRE: 19 16:21:41 -4592.662209* 0.0001 FIRE: 20 16:21:41 -4592.662210* 0.0001 Optimization terminated successfully. Current function value: 2.715374 Iterations: 157 Function evaluations: 397 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 2.7153739936193233 Vacancy Formation Energy (unrelaxed): 3.0081472138908794 Unrelaxed Cell Volume: 20389.469742627225 Relaxed Cell Volume: 20392.893355868182 Relaxation Volume: -3.423613240956911 Relaxed Cell Vector: [27.320771944126705, 7.684842434609631e-07, 27.32077146926588, 2.607916937124626e-07, -3.2995211415275064e-07, 27.32077116228582] Unrelaxed Cell Vector: [27.319241911172867, 0.0, 27.319241911172867, 0.0, 0.0, 27.319241911172867] Relaxed Cell: [[ 2.73207719e+01 0.00000000e+00 0.00000000e+00] [ 7.68484243e-07 2.73207715e+01 0.00000000e+00] [ 2.60791694e-07 -3.29952114e-07 2.73207712e+01]] Unrelaxed Cell: [[27.31924191 0. 0. ] [ 0. 27.31924191 0. ] [ 0. 0. 27.31924191]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.0081472138781464, 3.0081472138726895, 3.0081472138908794] Formation Energy By Size: [2.714937744075769, 2.7153186331497636, 2.7153739936193233] Relaxation Volume By Size: [-3.305470919288382, -3.38154688800023, -3.423613240956911] [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: [3.00814721 3.00814721] Fitting Results: (array([3.00814721e+00, 2.54827882e-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: [2.71493774 2.71531863] Fitting Results: (array([ 2.71559658, -0.01778855]), 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: [-3.30547092 -3.38154689] Fitting Results: (array([-3.43706178, 3.55295335]), 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: [3.00814721 3.00814721] Fitting Results: (array([ 3.00814721e+00, -2.38563453e-09]), 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: [2.71531863 2.71537399] Fitting Results: (array([ 2.71543208, -0.00726039]), 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: [-3.38154689 -3.42361324] Fitting Results: (array([-3.46774843, 5.51689875]), 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: [3.00814721 3.00814721 3.00814721] Fitting Results: (array([ 3.00814721e+00, -2.88014221e-10]), array([1.36665892e-22]), 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: [2.71493774 2.71531863 2.71537399] Fitting Results: (array([ 2.71552605, -0.01562411]), array([2.17288423e-09]), 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: [-3.30547092 -3.38154689 -3.42361324] Fitting Results: (array([-3.45021775, 3.956712 ]), array([7.56119567e-05]), 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: [3.00814721 3.00814721 3.00814721] Fitting Results: (array([ 3.00814721e+00, -1.10958351e-08, 2.87982002e-08]), 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: [2.71493774 2.71531863 2.71537399] Fitting Results: (array([ 2.71533795, 0.02747084, -0.11482953]), 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: [-3.30547092 -3.38154689 -3.42361324] Fitting Results: (array([ -3.48530625, 11.9957357 , -21.42054493]), 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: [3.00814721 3.00814721 3.00814721] Fitting Results: (array([ 3.00814721e+00, -6.14485522e-09, 4.36586416e-08]), 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: [2.71493774 2.71531863 2.71537399] Fitting Results: (array([ 2.71536787, 0.00772937, -0.17408383]), 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: [-3.30547092 -3.38154689 -3.42361324] Fitting Results: (array([ -3.47972653, 8.31312052, -32.47397018]), 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: [3.00814721 3.00814721 3.00814721] Fitting Results: (array([ 3.00814721e+00, -4.53380461e-09, 9.09309948e-08]), 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: [2.71493774 2.71531863 2.71537399] Fitting Results: (array([ 2.71538675e+00, 1.30549051e-03, -3.62576930e-01]), 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: [-3.30547092 -3.38154689 -3.42361324] Fitting Results: (array([ -3.47620292, 7.11479629, -67.63587471]), 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: [[3.0081472138687055, 3.0081472139099628], [3.0081472138863967], [3.0081472139335688], [3.008147213926066], [3.008147213921329]] Formation Energy Fits By Size: [[2.7155965792307852, 2.715432076734926], [2.7155260537777597], [2.7153379541728633], [2.7153678654845894], [2.7153867546187196]] Relaxation Volume Fits By Size: [[-3.4370617840872515, -3.467748430944247], [-3.4502177526955515], [-3.4853062546613947], [-3.4797265346991852], [-3.4762029152823986]] [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" 3.0081472139099628 "source-unit" "eV" "source-std-uncert-value" 9.567355846258598e-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" 5.463848382234573 "source-unit" "angstrom" } "host-b" { "source-value" 5.463848382234573 "source-unit" "angstrom" } "host-c" { "source-value" 5.463848382234573 "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" 4.599977561124167 "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" 5.463848382234573 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.463848382234573 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.463848382234573 "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" 2.715432076734926 "source-unit" "eV" "source-std-uncert-value" 9.460756305446511e-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" 5.463848382234573 "source-unit" "angstrom" } "host-b" { "source-value" 5.463848382234573 "source-unit" "angstrom" } "host-c" { "source-value" 5.463848382234573 "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" 4.599977561124167 "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" 5.463848382234573 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.463848382234573 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.463848382234573 "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" -3.467748430944247 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01761510901491715 } "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" 5.463848382234573 "source-unit" "angstrom" } "host-b" { "source-value" 5.463848382234573 "source-unit" "angstrom" } "host-c" { "source-value" 5.463848382234573 "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" ] } } ]