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: Li bcc Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 [3.4522535204887386] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[17.2612676 0. 0. ] [ 0. 17.2612676 0. ] [ 0. 0. 17.2612676]] Unrelaxed Cell Vector: [17.26126760244369, 0.0, 17.26126760244369, 0.0, 0.0, 17.26126760244369] Unrelaxed Cell Energy: -411.8245156169809 Energy of Unrelaxed Cell With Vacancy: -411.8245156169809 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:58 -409.513053* 0.0724 FIRE: 1 16:10:58 -409.513551* 0.0718 FIRE: 2 16:10:58 -409.514532* 0.0706 FIRE: 3 16:10:58 -409.515962* 0.0689 FIRE: 4 16:10:58 -409.517794* 0.0666 FIRE: 5 16:10:58 -409.519970* 0.0638 FIRE: 6 16:10:58 -409.522419* 0.0605 FIRE: 7 16:10:58 -409.525063* 0.0568 FIRE: 8 16:10:58 -409.528113* 0.0520 FIRE: 9 16:10:58 -409.531501* 0.0463 FIRE: 10 16:10:58 -409.535090* 0.0393 FIRE: 11 16:10:58 -409.538655* 0.0310 FIRE: 12 16:10:58 -409.541887* 0.0215 FIRE: 13 16:10:58 -409.544425* 0.0124 FIRE: 14 16:10:58 -409.545984* 0.0128 FIRE: 15 16:10:58 -409.546531* 0.0124 FIRE: 16 16:10:58 -409.546585* 0.0123 FIRE: 17 16:10:58 -409.546691* 0.0121 FIRE: 18 16:10:58 -409.546846* 0.0119 FIRE: 19 16:10:58 -409.547041* 0.0115 FIRE: 20 16:10:58 -409.547271* 0.0111 FIRE: 21 16:10:58 -409.547526* 0.0106 FIRE: 22 16:10:58 -409.547795* 0.0101 FIRE: 23 16:10:58 -409.548099* 0.0094 FIRE: 24 16:10:58 -409.548426* 0.0085 FIRE: 25 16:10:58 -409.548759* 0.0075 FIRE: 26 16:10:58 -409.549072* 0.0063 FIRE: 27 16:10:58 -409.549339* 0.0049 FIRE: 28 16:10:58 -409.549537* 0.0042 FIRE: 29 16:10:58 -409.549666* 0.0058 FIRE: 30 16:10:58 -409.549747* 0.0068 FIRE: 31 16:10:58 -409.549814* 0.0069 FIRE: 32 16:10:58 -409.549891* 0.0060 FIRE: 33 16:10:59 -409.550405* 0.0376 FIRE: 34 16:10:59 -409.556014* 0.1246 FIRE: 35 16:10:59 -409.591579* 0.1696 FIRE: 36 16:10:59 -409.633367* 0.0421 FIRE: 37 16:10:59 -409.639894* 0.0486 FIRE: 38 16:10:59 -409.643072* 0.0363 FIRE: 39 16:10:59 -409.644705* 0.0345 FIRE: 40 16:10:59 -409.647685* 0.0310 FIRE: 41 16:10:59 -409.651483* 0.0260 FIRE: 42 16:10:59 -409.655426* 0.0198 FIRE: 43 16:10:59 -409.658825* 0.0127 FIRE: 44 16:10:59 -409.661142* 0.0117 FIRE: 45 16:10:59 -409.662170* 0.0101 FIRE: 46 16:10:59 -409.662106* 0.0123 FIRE: 47 16:10:59 -409.662168* 0.0120 FIRE: 48 16:10:59 -409.662287* 0.0115 FIRE: 49 16:10:59 -409.662457* 0.0108 FIRE: 50 16:10:59 -409.662668* 0.0098 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.512464 Iterations: 269 Function evaluations: 520 Current VFE: 0.5124639217170284 Energy of Supercell: -411.8245156169809 Unrelaxed Cell Volume: 5143.018144408232 Current Relaxed Cell Volume: 5126.612846439874 Current Relaxation Volume: 16.405297968357445 Current Cell: [[1.72428951e+01 0.00000000e+00 0.00000000e+00] [5.20355461e-05 1.72428945e+01 0.00000000e+00] [4.89085607e-05 6.43808562e-05 1.72428942e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:09 -409.664754* 0.0120 FIRE: 1 16:11:09 -409.664787* 0.0118 FIRE: 2 16:11:09 -409.664852* 0.0115 FIRE: 3 16:11:09 -409.664949* 0.0111 FIRE: 4 16:11:09 -409.665073* 0.0106 FIRE: 5 16:11:09 -409.665221* 0.0100 FIRE: 6 16:11:09 -409.665391* 0.0099 FIRE: 7 16:11:09 -409.665577* 0.0099 FIRE: 8 16:11:09 -409.665797* 0.0098 FIRE: 9 16:11:09 -409.666051* 0.0097 FIRE: 10 16:11:09 -409.666336* 0.0095 FIRE: 11 16:11:09 -409.666646* 0.0092 FIRE: 12 16:11:09 -409.666976* 0.0088 FIRE: 13 16:11:09 -409.667317* 0.0081 FIRE: 14 16:11:09 -409.667664* 0.0073 FIRE: 15 16:11:09 -409.668016* 0.0060 FIRE: 16 16:11:09 -409.668371* 0.0044 FIRE: 17 16:11:09 -409.668721* 0.0044 FIRE: 18 16:11:09 -409.669035* 0.0037 FIRE: 19 16:11:09 -409.669259* 0.0026 FIRE: 20 16:11:09 -409.669330* 0.0040 FIRE: 21 16:11:09 -409.669338* 0.0039 FIRE: 22 16:11:09 -409.669352* 0.0037 FIRE: 23 16:11:09 -409.669372* 0.0034 FIRE: 24 16:11:09 -409.669396* 0.0030 FIRE: 25 16:11:09 -409.669421* 0.0025 FIRE: 26 16:11:09 -409.669445* 0.0020 FIRE: 27 16:11:09 -409.669466* 0.0014 FIRE: 28 16:11:09 -409.669483* 0.0008 Relaxation Completed. Steps: 28 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.507706 Iterations: 169 Function evaluations: 377 Current VFE: 0.5077055310585479 Energy of Supercell: -411.8245156169809 Unrelaxed Cell Volume: 5143.018144408232 Current Relaxed Cell Volume: 5124.731655364368 Current Relaxation Volume: 18.286489043864094 Current Cell: [[1.72407854e+01 0.00000000e+00 0.00000000e+00] [5.25179886e-05 1.72407853e+01 0.00000000e+00] [5.03522482e-05 6.30564660e-05 1.72407851e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:16 -409.669512* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.507706 Iterations: 243 Function evaluations: 464 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:25 -409.669512* 0.0009 FIRE: 1 16:11:25 -409.669512* 0.0009 FIRE: 2 16:11:25 -409.669513* 0.0009 FIRE: 3 16:11:25 -409.669513* 0.0009 FIRE: 4 16:11:25 -409.669514* 0.0009 FIRE: 5 16:11:25 -409.669516* 0.0008 FIRE: 6 16:11:25 -409.669517* 0.0008 FIRE: 7 16:11:25 -409.669518* 0.0008 FIRE: 8 16:11:25 -409.669520* 0.0007 FIRE: 9 16:11:25 -409.669522* 0.0006 FIRE: 10 16:11:25 -409.669524* 0.0006 FIRE: 11 16:11:25 -409.669526* 0.0005 FIRE: 12 16:11:25 -409.669529* 0.0003 FIRE: 13 16:11:25 -409.669531* 0.0002 FIRE: 14 16:11:25 -409.669533* 0.0002 FIRE: 15 16:11:25 -409.669535* 0.0002 FIRE: 16 16:11:25 -409.669535* 0.0002 FIRE: 17 16:11:25 -409.669535* 0.0003 FIRE: 18 16:11:25 -409.669535* 0.0003 FIRE: 19 16:11:25 -409.669535* 0.0003 FIRE: 20 16:11:25 -409.669535* 0.0002 Optimization terminated successfully. Current function value: 0.507682 Iterations: 324 Function evaluations: 651 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.5076823938767916 Vacancy Formation Energy (unrelaxed): 0.6641644200657879 Unrelaxed Cell Volume: 5143.018144408232 Relaxed Cell Volume: 5124.731655364368 Relaxation Volume: 18.286489043864094 Relaxed Cell Vector: [17.24077516244332, 7.111149086279452e-07, 17.240775329552445, 1.1156212017704664e-06, 1.0336023474781072e-06, 17.24077522864212] Unrelaxed Cell Vector: [17.26126760244369, 0.0, 17.26126760244369, 0.0, 0.0, 17.26126760244369] Relaxed Cell: [[1.72407752e+01 0.00000000e+00 0.00000000e+00] [7.11114909e-07 1.72407753e+01 0.00000000e+00] [1.11562120e-06 1.03360235e-06 1.72407752e+01]] Unrelaxed Cell: [[17.2612676 0. 0. ] [ 0. 17.2612676 0. ] [ 0. 0. 17.2612676]] Supercell Size: 6 Unrelaxed Cell: [[20.71352112 0. 0. ] [ 0. 20.71352112 0. ] [ 0. 0. 20.71352112]] Unrelaxed Cell Vector: [20.71352112293243, 0.0, 20.71352112293243, 0.0, 0.0, 20.71352112293243] Unrelaxed Cell Energy: -711.6327629861216 Energy of Unrelaxed Cell With Vacancy: -711.6327629861216 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:40 -709.321301* 0.0724 FIRE: 1 16:11:40 -709.321799* 0.0718 FIRE: 2 16:11:40 -709.322779* 0.0706 FIRE: 3 16:11:40 -709.324209* 0.0689 FIRE: 4 16:11:40 -709.326041* 0.0666 FIRE: 5 16:11:40 -709.328215* 0.0638 FIRE: 6 16:11:40 -709.330662* 0.0605 FIRE: 7 16:11:40 -709.333303* 0.0567 FIRE: 8 16:11:40 -709.336347* 0.0520 FIRE: 9 16:11:40 -709.339728* 0.0462 FIRE: 10 16:11:40 -709.343305* 0.0392 FIRE: 11 16:11:40 -709.346855* 0.0309 FIRE: 12 16:11:40 -709.350066* 0.0213 FIRE: 13 16:11:40 -709.352582* 0.0124 FIRE: 14 16:11:40 -709.354120* 0.0129 FIRE: 15 16:11:40 -709.354660* 0.0125 FIRE: 16 16:11:40 -709.354716* 0.0124 FIRE: 17 16:11:40 -709.354824* 0.0122 FIRE: 18 16:11:40 -709.354981* 0.0119 FIRE: 19 16:11:40 -709.355180* 0.0116 FIRE: 20 16:11:40 -709.355414* 0.0112 FIRE: 21 16:11:40 -709.355673* 0.0107 FIRE: 22 16:11:40 -709.355948* 0.0101 FIRE: 23 16:11:40 -709.356258* 0.0094 FIRE: 24 16:11:40 -709.356592* 0.0086 FIRE: 25 16:11:41 -709.356933* 0.0075 FIRE: 26 16:11:41 -709.357256* 0.0063 FIRE: 27 16:11:41 -709.357534* 0.0049 FIRE: 28 16:11:41 -709.357747* 0.0043 FIRE: 29 16:11:41 -709.357894* 0.0060 FIRE: 30 16:11:41 -709.358001* 0.0069 FIRE: 31 16:11:41 -709.358100* 0.0070 FIRE: 32 16:11:41 -709.358216* 0.0061 FIRE: 33 16:11:41 -709.358797* 0.0388 FIRE: 34 16:11:41 -709.364680* 0.1267 FIRE: 35 16:11:41 -709.401116* 0.1681 FIRE: 36 16:11:41 -709.442256* 0.0422 FIRE: 37 16:11:41 -709.448974* 0.0491 FIRE: 38 16:11:41 -709.452582* 0.0362 FIRE: 39 16:11:41 -709.454229* 0.0344 FIRE: 40 16:11:41 -709.457234* 0.0309 FIRE: 41 16:11:41 -709.461066* 0.0259 FIRE: 42 16:11:41 -709.465047* 0.0197 FIRE: 43 16:11:41 -709.468487* 0.0141 FIRE: 44 16:11:41 -709.470853* 0.0130 FIRE: 45 16:11:41 -709.471947* 0.0111 FIRE: 46 16:11:41 -709.471980* 0.0124 FIRE: 47 16:11:41 -709.472048* 0.0121 FIRE: 48 16:11:41 -709.472180* 0.0116 FIRE: 49 16:11:41 -709.472369* 0.0109 FIRE: 50 16:11:41 -709.472605* 0.0099 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.511599 Iterations: 256 Function evaluations: 505 Current VFE: 0.5115990792589855 Energy of Supercell: -711.6327629861216 Unrelaxed Cell Volume: 8887.135353537433 Current Relaxed Cell Volume: 8870.39957129461 Current Relaxation Volume: 16.735782242822097 Current Cell: [[2.07005108e+01 0.00000000e+00 0.00000000e+00] [7.35678969e-05 2.07005111e+01 0.00000000e+00] [5.95188536e-05 4.78011199e-05 2.07005103e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:52 -709.473866* 0.0112 FIRE: 1 16:11:52 -709.473899* 0.0110 FIRE: 2 16:11:52 -709.473963* 0.0108 FIRE: 3 16:11:52 -709.474059* 0.0104 FIRE: 4 16:11:52 -709.474182* 0.0099 FIRE: 5 16:11:52 -709.474329* 0.0094 FIRE: 6 16:11:52 -709.474499* 0.0094 FIRE: 7 16:11:52 -709.474685* 0.0094 FIRE: 8 16:11:52 -709.474907* 0.0093 FIRE: 9 16:11:52 -709.475165* 0.0092 FIRE: 10 16:11:52 -709.475456* 0.0091 FIRE: 11 16:11:52 -709.475778* 0.0089 FIRE: 12 16:11:52 -709.476124* 0.0086 FIRE: 13 16:11:52 -709.476488* 0.0081 FIRE: 14 16:11:52 -709.476865* 0.0074 FIRE: 15 16:11:52 -709.477253* 0.0063 FIRE: 16 16:11:52 -709.477652* 0.0048 FIRE: 17 16:11:52 -709.478052* 0.0041 FIRE: 18 16:11:52 -709.478428* 0.0037 FIRE: 19 16:11:52 -709.478728* 0.0028 FIRE: 20 16:11:52 -709.478889* 0.0036 FIRE: 21 16:11:52 -709.478877* 0.0047 FIRE: 22 16:11:52 -709.478888* 0.0046 FIRE: 23 16:11:52 -709.478910* 0.0043 FIRE: 24 16:11:52 -709.478940* 0.0039 FIRE: 25 16:11:52 -709.478974* 0.0034 FIRE: 26 16:11:53 -709.479009* 0.0029 FIRE: 27 16:11:53 -709.479041* 0.0022 FIRE: 28 16:11:53 -709.479068* 0.0015 FIRE: 29 16:11:53 -709.479090* 0.0008 Relaxation Completed. Steps: 29 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.506361 Iterations: 173 Function evaluations: 383 Current VFE: 0.5063613534377964 Energy of Supercell: -711.6327629861216 Unrelaxed Cell Volume: 8887.135353537433 Current Relaxed Cell Volume: 8868.662441611168 Current Relaxation Volume: 18.472911926264715 Current Cell: [[2.06991597e+01 0.00000000e+00 0.00000000e+00] [7.35244460e-05 2.06991595e+01 0.00000000e+00] [5.94542011e-05 4.89469155e-05 2.06991589e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:01 -709.479104* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.506361 Iterations: 275 Function evaluations: 523 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:11 -709.479104* 0.0009 FIRE: 1 16:12:11 -709.479104* 0.0009 FIRE: 2 16:12:11 -709.479105* 0.0009 FIRE: 3 16:12:11 -709.479105* 0.0008 FIRE: 4 16:12:11 -709.479107* 0.0008 FIRE: 5 16:12:11 -709.479108* 0.0008 FIRE: 6 16:12:11 -709.479110* 0.0008 FIRE: 7 16:12:12 -709.479112* 0.0008 FIRE: 8 16:12:12 -709.479114* 0.0008 FIRE: 9 16:12:12 -709.479116* 0.0007 FIRE: 10 16:12:12 -709.479119* 0.0007 FIRE: 11 16:12:12 -709.479123* 0.0006 FIRE: 12 16:12:12 -709.479126* 0.0006 FIRE: 13 16:12:12 -709.479130* 0.0005 FIRE: 14 16:12:12 -709.479134* 0.0004 FIRE: 15 16:12:12 -709.479137* 0.0003 FIRE: 16 16:12:12 -709.479139* 0.0003 FIRE: 17 16:12:12 -709.479141* 0.0002 FIRE: 18 16:12:12 -709.479141* 0.0002 FIRE: 19 16:12:12 -709.479141* 0.0002 FIRE: 20 16:12:12 -709.479141* 0.0002 Optimization terminated successfully. Current function value: 0.506324 Iterations: 383 Function evaluations: 729 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.5063239268502002 Vacancy Formation Energy (unrelaxed): 0.6641644200657311 Unrelaxed Cell Volume: 8887.135353537433 Relaxed Cell Volume: 8868.662441611168 Relaxation Volume: 18.472911926264715 Relaxed Cell Vector: [20.699170637869763, 1.2127363570638133e-06, 20.69916969798727, -1.2217435680383386e-06, 1.8094975526527975e-06, 20.69916727625189] Unrelaxed Cell Vector: [20.71352112293243, 0.0, 20.71352112293243, 0.0, 0.0, 20.71352112293243] Relaxed Cell: [[ 2.06991706e+01 0.00000000e+00 0.00000000e+00] [ 1.21273636e-06 2.06991697e+01 0.00000000e+00] [-1.22174357e-06 1.80949755e-06 2.06991673e+01]] Unrelaxed Cell: [[20.71352112 0. 0. ] [ 0. 20.71352112 0. ] [ 0. 0. 20.71352112]] Supercell Size: 7 Unrelaxed Cell: [[24.16577464 0. 0. ] [ 0. 24.16577464 0. ] [ 0. 0. 24.16577464]] Unrelaxed Cell Vector: [24.16577464342117, 0.0, 24.16577464342117, 0.0, 0.0, 24.16577464342117] Unrelaxed Cell Energy: -1130.046470852949 Energy of Unrelaxed Cell With Vacancy: -1130.046470852949 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:27 -1127.735008* 0.0724 FIRE: 1 16:12:27 -1127.735507* 0.0718 FIRE: 2 16:12:27 -1127.736487* 0.0706 FIRE: 3 16:12:27 -1127.737916* 0.0689 FIRE: 4 16:12:27 -1127.739749* 0.0666 FIRE: 5 16:12:27 -1127.741923* 0.0638 FIRE: 6 16:12:27 -1127.744370* 0.0605 FIRE: 7 16:12:27 -1127.747011* 0.0567 FIRE: 8 16:12:27 -1127.750056* 0.0520 FIRE: 9 16:12:27 -1127.753437* 0.0462 FIRE: 10 16:12:27 -1127.757016* 0.0392 FIRE: 11 16:12:27 -1127.760567* 0.0309 FIRE: 12 16:12:27 -1127.763781* 0.0213 FIRE: 13 16:12:27 -1127.766299* 0.0124 FIRE: 14 16:12:27 -1127.767840* 0.0129 FIRE: 15 16:12:27 -1127.768381* 0.0124 FIRE: 16 16:12:28 -1127.768437* 0.0124 FIRE: 17 16:12:28 -1127.768545* 0.0122 FIRE: 18 16:12:28 -1127.768701* 0.0119 FIRE: 19 16:12:28 -1127.768900* 0.0116 FIRE: 20 16:12:28 -1127.769134* 0.0112 FIRE: 21 16:12:28 -1127.769393* 0.0107 FIRE: 22 16:12:28 -1127.769667* 0.0101 FIRE: 23 16:12:28 -1127.769976* 0.0094 FIRE: 24 16:12:28 -1127.770310* 0.0086 FIRE: 25 16:12:28 -1127.770651* 0.0075 FIRE: 26 16:12:28 -1127.770974* 0.0063 FIRE: 27 16:12:28 -1127.771254* 0.0049 FIRE: 28 16:12:28 -1127.771469* 0.0043 FIRE: 29 16:12:28 -1127.771620* 0.0059 FIRE: 30 16:12:28 -1127.771732* 0.0069 FIRE: 31 16:12:28 -1127.771839* 0.0070 FIRE: 32 16:12:28 -1127.771965* 0.0061 FIRE: 33 16:12:28 -1127.772550* 0.0383 FIRE: 34 16:12:28 -1127.778389* 0.1262 FIRE: 35 16:12:28 -1127.814673* 0.1685 FIRE: 36 16:12:28 -1127.856042* 0.0422 FIRE: 37 16:12:28 -1127.862848* 0.0492 FIRE: 38 16:12:28 -1127.866543* 0.0361 FIRE: 39 16:12:28 -1127.868196* 0.0343 FIRE: 40 16:12:28 -1127.871213* 0.0309 FIRE: 41 16:12:28 -1127.875062* 0.0258 FIRE: 42 16:12:28 -1127.879064* 0.0196 FIRE: 43 16:12:28 -1127.882528* 0.0143 FIRE: 44 16:12:28 -1127.884919* 0.0132 FIRE: 45 16:12:28 -1127.886038* 0.0113 FIRE: 46 16:12:29 -1127.886099* 0.0124 FIRE: 47 16:12:29 -1127.886168* 0.0122 FIRE: 48 16:12:29 -1127.886302* 0.0117 FIRE: 49 16:12:29 -1127.886495* 0.0109 FIRE: 50 16:12:29 -1127.886737* 0.0100 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.511639 Iterations: 268 Function evaluations: 514 Current VFE: 0.5116387966777438 Energy of Supercell: -1130.046470852949 Unrelaxed Cell Volume: 14112.441788256177 Current Relaxed Cell Volume: 14095.66609124397 Current Relaxation Volume: 16.775697012208184 Current Cell: [[2.41561959e+01 0.00000000e+00 0.00000000e+00] [4.27349214e-05 2.41561951e+01 0.00000000e+00] [3.59173888e-05 3.29456113e-05 2.41561952e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:39 -1127.887534* 0.0108 FIRE: 1 16:12:39 -1127.887566* 0.0107 FIRE: 2 16:12:39 -1127.887629* 0.0104 FIRE: 3 16:12:39 -1127.887721* 0.0101 FIRE: 4 16:12:39 -1127.887840* 0.0096 FIRE: 5 16:12:39 -1127.887984* 0.0092 FIRE: 6 16:12:39 -1127.888149* 0.0092 FIRE: 7 16:12:39 -1127.888331* 0.0092 FIRE: 8 16:12:39 -1127.888549* 0.0091 FIRE: 9 16:12:39 -1127.888802* 0.0091 FIRE: 10 16:12:39 -1127.889091* 0.0090 FIRE: 11 16:12:40 -1127.889411* 0.0089 FIRE: 12 16:12:40 -1127.889760* 0.0086 FIRE: 13 16:12:40 -1127.890132* 0.0082 FIRE: 14 16:12:40 -1127.890524* 0.0075 FIRE: 15 16:12:40 -1127.890935* 0.0065 FIRE: 16 16:12:40 -1127.891366* 0.0052 FIRE: 17 16:12:40 -1127.891809* 0.0041 FIRE: 18 16:12:40 -1127.892237* 0.0038 FIRE: 19 16:12:40 -1127.892597* 0.0029 FIRE: 20 16:12:40 -1127.892826* 0.0034 FIRE: 21 16:12:40 -1127.892886* 0.0046 FIRE: 22 16:12:40 -1127.892898* 0.0045 FIRE: 23 16:12:40 -1127.892921* 0.0042 FIRE: 24 16:12:40 -1127.892952* 0.0038 FIRE: 25 16:12:40 -1127.892989* 0.0033 FIRE: 26 16:12:40 -1127.893027* 0.0028 FIRE: 27 16:12:40 -1127.893062* 0.0021 FIRE: 28 16:12:40 -1127.893093* 0.0014 FIRE: 29 16:12:40 -1127.893120* 0.0007 Relaxation Completed. Steps: 29 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.506044 Iterations: 157 Function evaluations: 365 Current VFE: 0.5060438266141318 Energy of Supercell: -1130.046470852949 Unrelaxed Cell Volume: 14112.441788256177 Current Relaxed Cell Volume: 14093.864897743173 Current Relaxation Volume: 18.5768905130044 Current Cell: [[2.41551655e+01 0.00000000e+00 0.00000000e+00] [4.25490426e-05 2.41551672e+01 0.00000000e+00] [3.63130174e-05 3.36896290e-05 2.41551666e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:47 -1127.893129* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.506044 Iterations: 183 Function evaluations: 396 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:56 -1127.893129* 0.0007 FIRE: 1 16:12:56 -1127.893129* 0.0007 FIRE: 2 16:12:56 -1127.893130* 0.0007 FIRE: 3 16:12:56 -1127.893131* 0.0007 FIRE: 4 16:12:56 -1127.893133* 0.0007 FIRE: 5 16:12:56 -1127.893135* 0.0007 FIRE: 6 16:12:56 -1127.893137* 0.0006 FIRE: 7 16:12:56 -1127.893140* 0.0006 FIRE: 8 16:12:57 -1127.893143* 0.0006 FIRE: 9 16:12:57 -1127.893147* 0.0006 FIRE: 10 16:12:57 -1127.893151* 0.0005 FIRE: 11 16:12:57 -1127.893156* 0.0005 FIRE: 12 16:12:57 -1127.893161* 0.0004 FIRE: 13 16:12:57 -1127.893167* 0.0004 FIRE: 14 16:12:57 -1127.893173* 0.0003 FIRE: 15 16:12:57 -1127.893179* 0.0002 FIRE: 16 16:12:57 -1127.893184* 0.0003 FIRE: 17 16:12:57 -1127.893189* 0.0003 FIRE: 18 16:12:57 -1127.893192* 0.0002 FIRE: 19 16:12:57 -1127.893193* 0.0003 FIRE: 20 16:12:57 -1127.893194* 0.0004 Optimization terminated successfully. Current function value: 0.505979 Iterations: 341 Function evaluations: 680 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.5059790805023567 Vacancy Formation Energy (unrelaxed): 0.6641644200660721 Unrelaxed Cell Volume: 14112.441788256177 Relaxed Cell Volume: 14093.864897743173 Relaxation Volume: 18.5768905130044 Relaxed Cell Vector: [24.155186344594526, 4.651545498618711e-06, 24.155184243015107, -2.7627476865555094e-06, 3.723020073460657e-05, 24.155188389695013] Unrelaxed Cell Vector: [24.16577464342117, 0.0, 24.16577464342117, 0.0, 0.0, 24.16577464342117] Relaxed Cell: [[ 2.41551863e+01 0.00000000e+00 0.00000000e+00] [ 4.65154550e-06 2.41551842e+01 0.00000000e+00] [-2.76274769e-06 3.72302007e-05 2.41551884e+01]] Unrelaxed Cell: [[24.16577464 0. 0. ] [ 0. 24.16577464 0. ] [ 0. 0. 24.16577464]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.6641644200657879, 0.6641644200657311, 0.6641644200660721] Formation Energy By Size: [0.5076823938767916, 0.5063239268502002, 0.5059790805023567] Relaxation Volume By Size: [18.286489043864094, 18.472911926264715, 18.5768905130044] [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: [0.66416442 0.66416442] Fitting Results: (array([6.64164420e-01, 1.68638283e-11]), 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: [0.50768239 0.50632393] Fitting Results: (array([0.5044579 , 0.40306165]), 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: [18.28648904 18.47291193] Fitting Results: (array([ 18.72898731, -55.31228379]), 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: [0.66416442 0.66416442] Fitting Results: (array([ 6.6416442e-01, -1.9903484e-10]), 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: [0.50632393 0.50597908] Fitting Results: (array([0.50539257, 0.20117304]), 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: [18.47291193 18.57689051] Fitting Results: (array([ 18.75373598, -60.65799633]), 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: [0.66416442 0.66416442 0.66416442] Fitting Results: (array([ 6.64164420e-01, -4.57737157e-11]), array([3.87300746e-26]), 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: [0.50768239 0.50632393 0.50597908] Fitting Results: (array([0.50487691, 0.34446065]), array([3.38844432e-08]), 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: [18.28648904 18.47291193 18.57689051] Fitting Results: (array([ 18.74008208, -56.86395166]), array([2.37568002e-05]), 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: [0.66416442 0.66416442 0.66416442] Fitting Results: (array([ 6.64164420e-01, -1.35658442e-09, 5.58800419e-09]), 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: [0.50768239 0.50632393 0.50597908] Fitting Results: (array([ 0.50637247, -0.88161138, 5.22676209]), 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: [18.28648904 18.47291193 18.57689051] Fitting Results: (array([ 18.77968217, -89.32853124, 138.39695313]), 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: [0.66416442 0.66416442 0.66416442] Fitting Results: (array([ 6.64164420e-01, -7.27039213e-10, 1.30997145e-08]), 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: [0.50768239 0.50632393 0.50597908] Fitting Results: (array([ 0.50610359, -0.29276376, 12.25287044]), 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: [18.28648904 18.47291193 18.57689051] Fitting Results: (array([ 18.77256262, -73.73671441, 324.43794197]), 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: [0.66416442 0.66416442 0.66416442] Fitting Results: (array([ 6.64164420e-01, -5.19257440e-10, 4.24505611e-08]), 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: [0.50768239 0.50632393 0.50597908] Fitting Results: (array([ 0.5059285 , -0.09841425, 39.70630231]), 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: [18.28648904 18.47291193 18.57689051] Fitting Results: (array([ 18.76792673, -68.59062596, 1051.36433643]), 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: [[0.6641644200656529, 0.6641644200666523], [0.664164420066101], [0.6641644200676997], [0.6641644200674124], [0.6641644200672253]] Formation Energy Fits By Size: [[0.5044579007147726, 0.5053925701784655], [0.5048769107657749], [0.5063724655839499], [0.506103585389863], [0.5059285045039775]] Relaxation Volume Fits By Size: [[18.72898731417766, 18.753735983364813], [18.740082082479365], [18.77968216880295], [18.772562617739265], [18.767926734045524]] [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" 0.6641644200666523 "source-unit" "eV" "source-std-uncert-value" 6.474611177509361e-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" 3.4522535204887386 "source-unit" "angstrom" } "host-b" { "source-value" 3.4522535204887386 "source-unit" "angstrom" } "host-c" { "source-value" 3.4522535204887386 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.6472980624679192 "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" 3.4522535204887386 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.4522535204887386 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.4522535204887386 "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" [ "Li" ] } } { "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" 0.5053925701784655 "source-unit" "eV" "source-std-uncert-value" 0.0009820321098005828 } "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" 3.4522535204887386 "source-unit" "angstrom" } "host-b" { "source-value" 3.4522535204887386 "source-unit" "angstrom" } "host-c" { "source-value" 3.4522535204887386 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.6472980624679192 "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" 3.4522535204887386 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.4522535204887386 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.4522535204887386 "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" [ "Li" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 18.753735983364813 "source-unit" "angstrom^3" "source-std-uncert-value" 0.043385277523995486 } "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" 3.4522535204887386 "source-unit" "angstrom" } "host-b" { "source-value" 3.4522535204887386 "source-unit" "angstrom" } "host-c" { "source-value" 3.4522535204887386 "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" [ "Li" ] } } ]