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: Na bcc Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 [5.576890356838703] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[27.88445178 0. 0. ] [ 0. 27.88445178 0. ] [ 0. 0. 27.88445178]] Unrelaxed Cell Vector: [27.884451784193516, 0.0, 27.884451784193516, 0.0, 0.0, 27.884451784193516] Unrelaxed Cell Energy: -8.157035777167716 Energy of Unrelaxed Cell With Vacancy: -8.157035777167716 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:24 -8.091779* 0.0036 FIRE: 1 13:41:24 -8.091781* 0.0036 FIRE: 2 13:41:24 -8.091785* 0.0036 FIRE: 3 13:41:24 -8.091790* 0.0036 FIRE: 4 13:41:24 -8.091798* 0.0036 FIRE: 5 13:41:24 -8.091807* 0.0036 FIRE: 6 13:41:24 -8.091818* 0.0036 FIRE: 7 13:41:24 -8.091830* 0.0036 FIRE: 8 13:41:24 -8.091846* 0.0036 FIRE: 9 13:41:24 -8.091867* 0.0036 FIRE: 10 13:41:24 -8.091892* 0.0036 FIRE: 11 13:41:24 -8.091923* 0.0036 FIRE: 12 13:41:24 -8.091962* 0.0035 FIRE: 13 13:41:24 -8.092010* 0.0035 FIRE: 14 13:41:24 -8.092068* 0.0035 FIRE: 15 13:41:24 -8.092139* 0.0035 FIRE: 16 13:41:24 -8.092224* 0.0034 FIRE: 17 13:41:24 -8.092327* 0.0034 FIRE: 18 13:41:24 -8.092449* 0.0033 FIRE: 19 13:41:24 -8.092594* 0.0032 FIRE: 20 13:41:24 -8.092763* 0.0031 FIRE: 21 13:41:24 -8.092960* 0.0030 FIRE: 22 13:41:24 -8.093187* 0.0029 FIRE: 23 13:41:24 -8.093445* 0.0028 FIRE: 24 13:41:24 -8.093734* 0.0026 FIRE: 25 13:41:25 -8.094055* 0.0024 FIRE: 26 13:41:25 -8.094407* 0.0022 FIRE: 27 13:41:25 -8.094789* 0.0020 FIRE: 28 13:41:25 -8.095200* 0.0017 FIRE: 29 13:41:25 -8.095637* 0.0014 FIRE: 30 13:41:25 -8.096095* 0.0012 FIRE: 31 13:41:25 -8.096568* 0.0011 FIRE: 32 13:41:25 -8.097006* 0.0009 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.258702 Iterations: 249 Function evaluations: 498 Current VFE: -0.2587019214076438 Energy of Supercell: -8.157035777167716 Unrelaxed Cell Volume: 21681.350570468636 Current Relaxed Cell Volume: 21523.52019385001 Current Relaxation Volume: 157.83037661862545 Current Cell: [[ 3.49737741e+01 0.00000000e+00 0.00000000e+00] [-2.72191996e-04 2.48076373e+01 0.00000000e+00] [ 4.26153524e-04 -1.56855931e-04 2.48076370e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:29 -8.383110* 0.0092 FIRE: 1 13:41:29 -8.383119* 0.0092 FIRE: 2 13:41:29 -8.383139* 0.0092 FIRE: 3 13:41:29 -8.383168* 0.0092 FIRE: 4 13:41:29 -8.383206* 0.0091 FIRE: 5 13:41:29 -8.383254* 0.0091 FIRE: 6 13:41:29 -8.383312* 0.0091 FIRE: 7 13:41:29 -8.383378* 0.0090 FIRE: 8 13:41:29 -8.383462* 0.0090 FIRE: 9 13:41:29 -8.383568* 0.0089 FIRE: 10 13:41:29 -8.383698* 0.0088 FIRE: 11 13:41:29 -8.383859* 0.0087 FIRE: 12 13:41:29 -8.384057* 0.0086 FIRE: 13 13:41:29 -8.384296* 0.0085 FIRE: 14 13:41:29 -8.384583* 0.0083 FIRE: 15 13:41:29 -8.384926* 0.0081 FIRE: 16 13:41:29 -8.385329* 0.0078 FIRE: 17 13:41:29 -8.385798* 0.0075 FIRE: 18 13:41:29 -8.386335* 0.0071 FIRE: 19 13:41:29 -8.386938* 0.0066 FIRE: 20 13:41:29 -8.387599* 0.0060 FIRE: 21 13:41:29 -8.388302* 0.0054 FIRE: 22 13:41:29 -8.389021* 0.0046 FIRE: 23 13:41:29 -8.389719* 0.0037 FIRE: 24 13:41:29 -8.390347* 0.0027 FIRE: 25 13:41:29 -8.390853* 0.0020 FIRE: 26 13:41:29 -8.391192* 0.0018 FIRE: 27 13:41:29 -8.391347* 0.0016 FIRE: 28 13:41:29 -8.391332* 0.0018 FIRE: 29 13:41:29 -8.391342* 0.0018 FIRE: 30 13:41:29 -8.391363* 0.0018 FIRE: 31 13:41:29 -8.391393* 0.0017 FIRE: 32 13:41:29 -8.391431* 0.0017 FIRE: 33 13:41:29 -8.391475* 0.0016 FIRE: 34 13:41:29 -8.391524* 0.0015 FIRE: 35 13:41:29 -8.391576* 0.0014 FIRE: 36 13:41:29 -8.391633* 0.0013 FIRE: 37 13:41:29 -8.391694* 0.0012 FIRE: 38 13:41:29 -8.391755* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.267442 Iterations: 196 Function evaluations: 418 Current VFE: -0.2674418509545955 Energy of Supercell: -8.157035777167716 Unrelaxed Cell Volume: 21681.350570468636 Current Relaxed Cell Volume: 21522.610420877405 Current Relaxation Volume: 158.74014959123087 Current Cell: [[ 3.50400052e+01 0.00000000e+00 0.00000000e+00] [-2.74862371e-04 2.47836573e+01 0.00000000e+00] [ 4.22958546e-04 -1.60650597e-04 2.47836569e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:32 -8.391849* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.267442 Iterations: 283 Function evaluations: 536 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:36 -8.391849* 0.0010 FIRE: 1 13:41:36 -8.391850* 0.0010 FIRE: 2 13:41:36 -8.391850* 0.0009 FIRE: 3 13:41:36 -8.391850* 0.0009 FIRE: 4 13:41:36 -8.391851* 0.0009 FIRE: 5 13:41:36 -8.391852* 0.0009 FIRE: 6 13:41:36 -8.391853* 0.0009 FIRE: 7 13:41:36 -8.391854* 0.0009 FIRE: 8 13:41:36 -8.391856* 0.0009 FIRE: 9 13:41:36 -8.391857* 0.0009 FIRE: 10 13:41:36 -8.391860* 0.0009 FIRE: 11 13:41:36 -8.391862* 0.0009 FIRE: 12 13:41:37 -8.391866* 0.0009 FIRE: 13 13:41:37 -8.391870* 0.0009 FIRE: 14 13:41:37 -8.391875* 0.0009 FIRE: 15 13:41:37 -8.391881* 0.0009 FIRE: 16 13:41:37 -8.391888* 0.0008 FIRE: 17 13:41:37 -8.391897* 0.0008 FIRE: 18 13:41:37 -8.391907* 0.0008 FIRE: 19 13:41:37 -8.391918* 0.0007 FIRE: 20 13:41:37 -8.391931* 0.0007 Optimization terminated successfully. Current function value: -0.267523 Iterations: 369 Function evaluations: 723 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -0.2675232845897515 Vacancy Formation Energy (unrelaxed): 0.032628143108288654 Unrelaxed Cell Volume: 21681.350570468636 Relaxed Cell Volume: 21522.610420877405 Relaxation Volume: 158.74014959123087 Relaxed Cell Vector: [35.04012738369974, -2.116827979421761e-06, 24.783401351669966, 9.817105102985869e-06, -0.00022007340860076297, 24.78340208243122] Unrelaxed Cell Vector: [27.884451784193516, 0.0, 27.884451784193516, 0.0, 0.0, 27.884451784193516] Relaxed Cell: [[ 3.50401274e+01 0.00000000e+00 0.00000000e+00] [-2.11682798e-06 2.47834014e+01 0.00000000e+00] [ 9.81710510e-06 -2.20073409e-04 2.47834021e+01]] Unrelaxed Cell: [[27.88445178 0. 0. ] [ 0. 27.88445178 0. ] [ 0. 0. 27.88445178]] Supercell Size: 6 Unrelaxed Cell: [[33.46134214 0. 0. ] [ 0. 33.46134214 0. ] [ 0. 0. 33.46134214]] Unrelaxed Cell Vector: [33.46134214103222, 0.0, 33.46134214103222, 0.0, 0.0, 33.46134214103222] Unrelaxed Cell Energy: -14.095357822948065 Energy of Unrelaxed Cell With Vacancy: -14.095357822948065 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:42 -14.030102* 0.0036 FIRE: 1 13:41:42 -14.030103* 0.0036 FIRE: 2 13:41:42 -14.030107* 0.0036 FIRE: 3 13:41:42 -14.030112* 0.0036 FIRE: 4 13:41:42 -14.030120* 0.0036 FIRE: 5 13:41:42 -14.030129* 0.0036 FIRE: 6 13:41:42 -14.030140* 0.0036 FIRE: 7 13:41:42 -14.030152* 0.0036 FIRE: 8 13:41:42 -14.030168* 0.0036 FIRE: 9 13:41:42 -14.030189* 0.0036 FIRE: 10 13:41:42 -14.030214* 0.0036 FIRE: 11 13:41:42 -14.030245* 0.0036 FIRE: 12 13:41:42 -14.030284* 0.0035 FIRE: 13 13:41:42 -14.030332* 0.0035 FIRE: 14 13:41:42 -14.030390* 0.0035 FIRE: 15 13:41:42 -14.030461* 0.0035 FIRE: 16 13:41:42 -14.030546* 0.0034 FIRE: 17 13:41:42 -14.030649* 0.0034 FIRE: 18 13:41:42 -14.030771* 0.0033 FIRE: 19 13:41:42 -14.030916* 0.0032 FIRE: 20 13:41:42 -14.031085* 0.0031 FIRE: 21 13:41:42 -14.031282* 0.0030 FIRE: 22 13:41:42 -14.031509* 0.0029 FIRE: 23 13:41:42 -14.031767* 0.0028 FIRE: 24 13:41:42 -14.032056* 0.0026 FIRE: 25 13:41:42 -14.032377* 0.0024 FIRE: 26 13:41:42 -14.032729* 0.0022 FIRE: 27 13:41:42 -14.033111* 0.0020 FIRE: 28 13:41:42 -14.033522* 0.0017 FIRE: 29 13:41:42 -14.033959* 0.0014 FIRE: 30 13:41:42 -14.034417* 0.0012 FIRE: 31 13:41:42 -14.034890* 0.0011 FIRE: 32 13:41:42 -14.035327* 0.0009 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.478962 Iterations: 267 Function evaluations: 540 Current VFE: -0.47896239958671494 Energy of Supercell: -14.095357822948065 Unrelaxed Cell Volume: 37465.37378576983 Current Relaxed Cell Volume: 37192.78540698947 Current Relaxation Volume: 272.5883787803614 Current Cell: [[ 2.97559971e+01 0.00000000e+00 0.00000000e+00] [-5.86336009e-04 2.97559970e+01 0.00000000e+00] [-1.45905214e-03 -4.44428730e-04 4.20058416e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:48 -14.541692* 0.0092 FIRE: 1 13:41:48 -14.541702* 0.0092 FIRE: 2 13:41:48 -14.541722* 0.0092 FIRE: 3 13:41:48 -14.541751* 0.0092 FIRE: 4 13:41:48 -14.541790* 0.0092 FIRE: 5 13:41:48 -14.541839* 0.0091 FIRE: 6 13:41:48 -14.541897* 0.0091 FIRE: 7 13:41:48 -14.541964* 0.0091 FIRE: 8 13:41:48 -14.542049* 0.0090 FIRE: 9 13:41:48 -14.542156* 0.0089 FIRE: 10 13:41:48 -14.542288* 0.0089 FIRE: 11 13:41:48 -14.542451* 0.0088 FIRE: 12 13:41:48 -14.542651* 0.0086 FIRE: 13 13:41:48 -14.542893* 0.0085 FIRE: 14 13:41:48 -14.543184* 0.0083 FIRE: 15 13:41:48 -14.543531* 0.0081 FIRE: 16 13:41:48 -14.543939* 0.0078 FIRE: 17 13:41:48 -14.544414* 0.0075 FIRE: 18 13:41:48 -14.544958* 0.0071 FIRE: 19 13:41:48 -14.545568* 0.0066 FIRE: 20 13:41:48 -14.546238* 0.0060 FIRE: 21 13:41:49 -14.546950* 0.0054 FIRE: 22 13:41:49 -14.547679* 0.0046 FIRE: 23 13:41:49 -14.548386* 0.0037 FIRE: 24 13:41:49 -14.549022* 0.0027 FIRE: 25 13:41:49 -14.549533* 0.0020 FIRE: 26 13:41:49 -14.549874* 0.0018 FIRE: 27 13:41:49 -14.550023* 0.0015 FIRE: 28 13:41:49 -14.549996* 0.0018 FIRE: 29 13:41:49 -14.550007* 0.0018 FIRE: 30 13:41:49 -14.550027* 0.0018 FIRE: 31 13:41:49 -14.550057* 0.0018 FIRE: 32 13:41:49 -14.550094* 0.0017 FIRE: 33 13:41:49 -14.550139* 0.0016 FIRE: 34 13:41:49 -14.550187* 0.0015 FIRE: 35 13:41:49 -14.550239* 0.0014 FIRE: 36 13:41:49 -14.550297* 0.0013 FIRE: 37 13:41:49 -14.550359* 0.0012 FIRE: 38 13:41:49 -14.550421* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.487746 Iterations: 314 Function evaluations: 606 Current VFE: -0.4877456656863135 Energy of Supercell: -14.095357822948065 Unrelaxed Cell Volume: 37465.37378576983 Current Relaxed Cell Volume: 37191.87993582778 Current Relaxation Volume: 273.4938499420459 Current Cell: [[ 2.97394264e+01 0.00000000e+00 0.00000000e+00] [-8.59785578e-04 2.97394254e+01 0.00000000e+00] [-1.50944902e-04 -5.38822753e-04 4.20516430e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:55 -14.550475* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.487746 Iterations: 334 Function evaluations: 611 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:42:02 -14.550475* 0.0010 FIRE: 1 13:42:02 -14.550476* 0.0010 FIRE: 2 13:42:02 -14.550476* 0.0010 FIRE: 3 13:42:02 -14.550476* 0.0010 FIRE: 4 13:42:02 -14.550477* 0.0010 FIRE: 5 13:42:02 -14.550478* 0.0010 FIRE: 6 13:42:02 -14.550479* 0.0010 FIRE: 7 13:42:02 -14.550480* 0.0010 FIRE: 8 13:42:02 -14.550482* 0.0010 FIRE: 9 13:42:02 -14.550484* 0.0009 FIRE: 10 13:42:02 -14.550486* 0.0009 FIRE: 11 13:42:02 -14.550489* 0.0009 FIRE: 12 13:42:02 -14.550492* 0.0009 FIRE: 13 13:42:02 -14.550497* 0.0009 FIRE: 14 13:42:02 -14.550502* 0.0009 FIRE: 15 13:42:02 -14.550508* 0.0009 FIRE: 16 13:42:02 -14.550516* 0.0008 FIRE: 17 13:42:02 -14.550525* 0.0008 FIRE: 18 13:42:02 -14.550535* 0.0008 FIRE: 19 13:42:02 -14.550547* 0.0007 FIRE: 20 13:42:02 -14.550561* 0.0007 Optimization terminated successfully. Current function value: -0.487831 Iterations: 437 Function evaluations: 813 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -0.4878310619694375 Vacancy Formation Energy (unrelaxed): 0.0326281431095552 Unrelaxed Cell Volume: 37465.37378576983 Relaxed Cell Volume: 37191.87993582778 Relaxation Volume: 273.4938499420459 Relaxed Cell Vector: [29.73927253495525, -1.3534376940528707e-06, 29.739272896951384, -4.213277517721568e-07, -9.387723148084229e-07, 42.051651900930736] Unrelaxed Cell Vector: [33.46134214103222, 0.0, 33.46134214103222, 0.0, 0.0, 33.46134214103222] Relaxed Cell: [[ 2.97392725e+01 0.00000000e+00 0.00000000e+00] [-1.35343769e-06 2.97392729e+01 0.00000000e+00] [-4.21327752e-07 -9.38772315e-07 4.20516519e+01]] Unrelaxed Cell: [[33.46134214 0. 0. ] [ 0. 33.46134214 0. ] [ 0. 0. 33.46134214]] Supercell Size: 7 Unrelaxed Cell: [[39.0382325 0. 0. ] [ 0. 39.0382325 0. ] [ 0. 0. 39.0382325]] Unrelaxed Cell Vector: [39.03823249787092, 0.0, 39.03823249787092, 0.0, 0.0, 39.03823249787092] Unrelaxed Cell Energy: -22.382906172553373 Energy of Unrelaxed Cell With Vacancy: -22.382906172553373 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:42:12 -22.317650* 0.0036 FIRE: 1 13:42:12 -22.317652* 0.0036 FIRE: 2 13:42:12 -22.317655* 0.0036 FIRE: 3 13:42:12 -22.317661* 0.0036 FIRE: 4 13:42:12 -22.317668* 0.0036 FIRE: 5 13:42:12 -22.317677* 0.0036 FIRE: 6 13:42:12 -22.317688* 0.0036 FIRE: 7 13:42:12 -22.317701* 0.0036 FIRE: 8 13:42:12 -22.317717* 0.0036 FIRE: 9 13:42:12 -22.317737* 0.0036 FIRE: 10 13:42:12 -22.317762* 0.0036 FIRE: 11 13:42:12 -22.317794* 0.0036 FIRE: 12 13:42:12 -22.317832* 0.0035 FIRE: 13 13:42:12 -22.317880* 0.0035 FIRE: 14 13:42:12 -22.317938* 0.0035 FIRE: 15 13:42:12 -22.318009* 0.0035 FIRE: 16 13:42:12 -22.318094* 0.0034 FIRE: 17 13:42:12 -22.318197* 0.0034 FIRE: 18 13:42:12 -22.318319* 0.0033 FIRE: 19 13:42:12 -22.318464* 0.0032 FIRE: 20 13:42:12 -22.318634* 0.0031 FIRE: 21 13:42:12 -22.318831* 0.0030 FIRE: 22 13:42:12 -22.319058* 0.0029 FIRE: 23 13:42:12 -22.319315* 0.0028 FIRE: 24 13:42:12 -22.319604* 0.0026 FIRE: 25 13:42:12 -22.319925* 0.0024 FIRE: 26 13:42:12 -22.320277* 0.0022 FIRE: 27 13:42:12 -22.320659* 0.0020 FIRE: 28 13:42:12 -22.321070* 0.0017 FIRE: 29 13:42:12 -22.321507* 0.0014 FIRE: 30 13:42:12 -22.321966* 0.0012 FIRE: 31 13:42:12 -22.322438* 0.0011 FIRE: 32 13:42:12 -22.322876* 0.0009 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.786401 Iterations: 286 Function evaluations: 559 Current VFE: -0.7864013802181411 Energy of Supercell: -22.382906172553373 Unrelaxed Cell Volume: 59493.625965365885 Current Relaxed Cell Volume: 59060.813083917834 Current Relaxation Volume: 432.8128814480515 Current Cell: [[ 3.47075981e+01 0.00000000e+00 0.00000000e+00] [-1.39773896e-03 3.47075968e+01 0.00000000e+00] [-5.72386098e-04 -6.29384227e-04 4.90286934e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:42:20 -23.136679* 0.0092 FIRE: 1 13:42:20 -23.136689* 0.0092 FIRE: 2 13:42:20 -23.136709* 0.0092 FIRE: 3 13:42:20 -23.136739* 0.0092 FIRE: 4 13:42:20 -23.136778* 0.0092 FIRE: 5 13:42:20 -23.136827* 0.0091 FIRE: 6 13:42:20 -23.136885* 0.0091 FIRE: 7 13:42:20 -23.136953* 0.0091 FIRE: 8 13:42:20 -23.137039* 0.0090 FIRE: 9 13:42:20 -23.137146* 0.0089 FIRE: 10 13:42:20 -23.137279* 0.0089 FIRE: 11 13:42:20 -23.137443* 0.0088 FIRE: 12 13:42:20 -23.137644* 0.0086 FIRE: 13 13:42:20 -23.137888* 0.0085 FIRE: 14 13:42:20 -23.138181* 0.0083 FIRE: 15 13:42:20 -23.138530* 0.0081 FIRE: 16 13:42:20 -23.138941* 0.0078 FIRE: 17 13:42:20 -23.139419* 0.0075 FIRE: 18 13:42:20 -23.139965* 0.0071 FIRE: 19 13:42:20 -23.140579* 0.0066 FIRE: 20 13:42:20 -23.141252* 0.0061 FIRE: 21 13:42:20 -23.141969* 0.0054 FIRE: 22 13:42:20 -23.142701* 0.0046 FIRE: 23 13:42:20 -23.143411* 0.0037 FIRE: 24 13:42:20 -23.144051* 0.0028 FIRE: 25 13:42:20 -23.144565* 0.0020 FIRE: 26 13:42:20 -23.144907* 0.0018 FIRE: 27 13:42:20 -23.145057* 0.0015 FIRE: 28 13:42:20 -23.145029* 0.0019 FIRE: 29 13:42:20 -23.145039* 0.0018 FIRE: 30 13:42:20 -23.145059* 0.0018 FIRE: 31 13:42:20 -23.145089* 0.0018 FIRE: 32 13:42:20 -23.145127* 0.0017 FIRE: 33 13:42:20 -23.145171* 0.0016 FIRE: 34 13:42:20 -23.145219* 0.0015 FIRE: 35 13:42:20 -23.145271* 0.0014 FIRE: 36 13:42:20 -23.145329* 0.0013 FIRE: 37 13:42:20 -23.145390* 0.0012 FIRE: 38 13:42:20 -23.145453* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.795209 Iterations: 316 Function evaluations: 604 Current VFE: -0.7952089173689636 Energy of Supercell: -22.382906172553373 Unrelaxed Cell Volume: 59493.625965365885 Current Relaxed Cell Volume: 59059.88415515166 Current Relaxation Volume: 433.74181021422555 Current Cell: [[ 3.46954370e+01 0.00000000e+00 0.00000000e+00] [-2.87824620e-04 3.46954375e+01 0.00000000e+00] [-7.44497184e-04 -7.42638721e-04 4.90622951e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:42:29 -23.145487* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.795209 Iterations: 336 Function evaluations: 624 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:42:38 -23.145487* 0.0010 FIRE: 1 13:42:38 -23.145487* 0.0010 FIRE: 2 13:42:38 -23.145487* 0.0010 FIRE: 3 13:42:38 -23.145488* 0.0010 FIRE: 4 13:42:38 -23.145489* 0.0010 FIRE: 5 13:42:38 -23.145490* 0.0010 FIRE: 6 13:42:38 -23.145491* 0.0010 FIRE: 7 13:42:38 -23.145492* 0.0010 FIRE: 8 13:42:38 -23.145493* 0.0010 FIRE: 9 13:42:38 -23.145495* 0.0010 FIRE: 10 13:42:38 -23.145497* 0.0009 FIRE: 11 13:42:38 -23.145500* 0.0009 FIRE: 12 13:42:38 -23.145504* 0.0009 FIRE: 13 13:42:38 -23.145508* 0.0009 FIRE: 14 13:42:38 -23.145514* 0.0009 FIRE: 15 13:42:38 -23.145520* 0.0009 FIRE: 16 13:42:38 -23.145528* 0.0009 FIRE: 17 13:42:38 -23.145536* 0.0008 FIRE: 18 13:42:39 -23.145547* 0.0008 FIRE: 19 13:42:39 -23.145559* 0.0007 FIRE: 20 13:42:39 -23.145572* 0.0007 Optimization terminated successfully. Current function value: -0.795294 Iterations: 418 Function evaluations: 783 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -0.7952944397952422 Vacancy Formation Energy (unrelaxed): 0.03262814310649631 Unrelaxed Cell Volume: 59493.625965365885 Relaxed Cell Volume: 59059.88415515166 Relaxation Volume: 433.74181021422555 Relaxed Cell Vector: [34.69533371191213, -4.833908078385896e-06, 34.69533285115341, -1.6345999060756757e-06, -1.6698598433830808e-06, 49.062278542252635] Unrelaxed Cell Vector: [39.03823249787092, 0.0, 39.03823249787092, 0.0, 0.0, 39.03823249787092] Relaxed Cell: [[ 3.46953337e+01 0.00000000e+00 0.00000000e+00] [-4.83390808e-06 3.46953329e+01 0.00000000e+00] [-1.63459991e-06 -1.66985984e-06 4.90622785e+01]] Unrelaxed Cell: [[39.0382325 0. 0. ] [ 0. 39.0382325 0. ] [ 0. 0. 39.0382325]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.032628143108288654, 0.0326281431095552, 0.03262814310649631] Formation Energy By Size: [-0.2675232845897515, -0.4878310619694375, -0.7952944397952422] Relaxation Volume By Size: [158.74014959123087, 273.4938499420459, 433.74181021422555] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.03262814 0.03262814] Fitting Results: (array([ 3.26281431e-02, -3.75787935e-10]), 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: [-0.26752328 -0.48783106] Fitting Results: (array([-0.79045164, 65.36604384]), 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: [158.74014959 273.49384994] Fitting Results: (array([ 431.12255922, -34047.80120299]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.03262814 0.03262814] Fitting Results: (array([3.26281431e-02, 1.78446115e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.48783106 -0.79529444] Fitting Results: (array([ -1.31822428, 179.36493493]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [273.49384994 433.74181021] Fitting Results: (array([ 706.28952217, -93483.86520193]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.03262814 0.03262814 0.03262814] Fitting Results: (array([3.26281431e-02, 2.51253885e-10]), array([3.87958938e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.26752328 -0.48783106 -0.79529444] Fitting Results: (array([-1.02705083, 98.45581712]), array([0.01080384]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [158.74014959 273.49384994 433.74181021] Fitting Results: (array([ 554.47924055, -51299.95044588]), array([2936.81659595]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.03262814 0.03262814 0.03262814] Fitting Results: (array([ 3.26281431e-02, 1.33704943e-08, -5.59275039e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-0.26752328 -0.48783106 -0.79529444] Fitting Results: (array([-1.87153431e+00, 7.90772518e+02, -2.95135570e+03]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [158.74014959 273.49384994 433.74181021] Fitting Results: (array([ 9.94771016e+02, -4.12255915e+05, 1.53876029e+06]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.03262814 0.03262814 0.03262814] Fitting Results: (array([ 3.26281431e-02, 7.06969522e-09, -1.31108409e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-0.26752328 -0.48783106 -0.79529444] Fitting Results: (array([-1.71970779e+00, 4.58272442e+02, -6.91873446e+03]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [158.74014959 273.49384994 433.74181021] Fitting Results: (array([ 9.15612608e+02, -2.38899003e+05, 3.60724864e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.03262814 0.03262814 0.03262814] Fitting Results: (array([ 3.26281431e-02, 4.99011271e-09, -4.24866167e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-0.26752328 -0.48783106 -0.79529444] Fitting Results: (array([-1.62084621e+00, 3.48530593e+02, -2.24206535e+04]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [158.74014959 273.49384994 433.74181021] Fitting Results: (array([ 8.64068744e+02, -1.81682450e+05, 1.16895470e+07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[0.03262814311129495, 0.0326281431012938], [0.032628143106811475], [0.03262814309080869], [0.03262814309368577], [0.03262814309555919]] Formation Energy Fits By Size: [[-0.7904516352931819, -1.3182242792470045], [-1.0270508300362826], [-1.8715343091985912], [-1.719707790356997], [-1.6208462081196078]] Relaxation Volume Fits By Size: [[431.1225592151434, 706.2895221732083], [554.4792405468099], [994.7710155969849], [915.6126079668385], [864.0687440528317]] [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" 0.0326281431012938 "source-unit" "eV" "source-std-uncert-value" 8.552242627857319e-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" [ "bcc" ] } "host-a" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "host-b" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "host-c" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.032628143108674214 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Na" ] } } { "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" -1.3182242792470045 "source-unit" "eV" "source-std-uncert-value" 0.5533100365609783 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "host-b" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "host-c" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.032628143108674214 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Na" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 706.2895221732083 "source-unit" "angstrom^3" "source-std-uncert-value" 288.4817357675148 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "host-b" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "host-c" { "source-value" 5.576890356838703 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } } ]