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: Zr hcp Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000 [3.214933028954569, 5.172576733515725] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.07466514 0. 0. ] [-8.03733257 13.92106837 0. ] [ 0. 0. 25.86288367]] Unrelaxed Cell Vector: [16.074665144772844, -8.037332572386422, 13.921068372701544, 0.0, 0.0, 25.862883667578625] Unrelaxed Cell Energy: -1617.3209608577222 Energy of Unrelaxed Cell With Vacancy: -1617.3209608577222 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:24 -1609.126556* 0.1079 FIRE: 1 15:53:24 -1609.129976* 0.1004 FIRE: 2 15:53:24 -1609.136099* 0.0943 FIRE: 3 15:53:24 -1609.143689* 0.0865 FIRE: 4 15:53:24 -1609.151343* 0.0764 FIRE: 5 15:53:24 -1609.157875* 0.0640 FIRE: 6 15:53:24 -1609.162632* 0.0498 FIRE: 7 15:53:24 -1609.165588* 0.0343 FIRE: 8 15:53:24 -1609.167194* 0.0360 FIRE: 9 15:53:24 -1609.167471* 0.0390 FIRE: 10 15:53:24 -1609.167606* 0.0381 FIRE: 11 15:53:24 -1609.167863* 0.0361 FIRE: 12 15:53:24 -1609.168220* 0.0334 FIRE: 13 15:53:24 -1609.168644* 0.0297 FIRE: 14 15:53:24 -1609.169100* 0.0255 FIRE: 15 15:53:24 -1609.169549* 0.0206 FIRE: 16 15:53:24 -1609.169960* 0.0154 FIRE: 17 15:53:24 -1609.170338* 0.0123 FIRE: 18 15:53:24 -1609.170646* 0.0109 FIRE: 19 15:53:24 -1609.170857* 0.0103 FIRE: 20 15:53:24 -1609.170982* 0.0102 FIRE: 21 15:53:24 -1609.171061* 0.0131 FIRE: 22 15:53:24 -1609.171145* 0.0148 FIRE: 23 15:53:24 -1609.171266* 0.0140 FIRE: 24 15:53:24 -1609.171423* 0.0110 FIRE: 25 15:53:24 -1609.171579* 0.0111 FIRE: 26 15:53:24 -1609.171691* 0.0118 FIRE: 27 15:53:24 -1609.171733* 0.0103 FIRE: 28 15:53:24 -1609.171754* 0.0099 FIRE: 29 15:53:24 -1609.171793* 0.0091 FIRE: 30 15:53:24 -1609.171841* 0.0079 FIRE: 31 15:53:24 -1609.171891* 0.0065 FIRE: 32 15:53:24 -1609.171935* 0.0050 FIRE: 33 15:53:24 -1609.171966* 0.0035 FIRE: 34 15:53:24 -1609.171983* 0.0027 FIRE: 35 15:53:24 -1609.171990* 0.0031 FIRE: 36 15:53:24 -1609.171991* 0.0030 FIRE: 37 15:53:24 -1609.171992* 0.0029 FIRE: 38 15:53:24 -1609.171994* 0.0028 FIRE: 39 15:53:24 -1609.171997* 0.0026 FIRE: 40 15:53:24 -1609.172000* 0.0023 FIRE: 41 15:53:24 -1609.172003* 0.0020 FIRE: 42 15:53:24 -1609.172006* 0.0017 FIRE: 43 15:53:24 -1609.172009* 0.0013 FIRE: 44 15:53:24 -1609.172012* 0.0012 FIRE: 45 15:53:24 -1609.172014* 0.0011 FIRE: 46 15:53:24 -1609.172016* 0.0010 FIRE: 47 15:53:24 -1609.172017* 0.0011 FIRE: 48 15:53:24 -1609.172017* 0.0012 FIRE: 49 15:53:24 -1609.172018* 0.0012 FIRE: 50 15:53:24 -1609.172019* 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: 1.675884 Iterations: 201 Function evaluations: 423 Current VFE: 1.6758841980429224 Energy of Supercell: -1617.3209608577222 Unrelaxed Cell Volume: 5787.505911582574 Current Relaxed Cell Volume: 5779.2852810841705 Current Relaxation Volume: 8.220630498403807 Current Cell: [[ 1.60678428e+01 0.00000000e+00 0.00000000e+00] [-8.03392135e+00 1.39151601e+01 0.00000000e+00] [ 1.30863057e-04 -2.25480235e-05 2.58480838e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:29 -1609.175793* 0.0026 FIRE: 1 15:53:29 -1609.175794* 0.0025 FIRE: 2 15:53:29 -1609.175797* 0.0022 FIRE: 3 15:53:29 -1609.175800* 0.0018 FIRE: 4 15:53:29 -1609.175803* 0.0013 FIRE: 5 15:53:29 -1609.175805* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.675872 Iterations: 246 Function evaluations: 489 Current VFE: 1.6758717274392438 Energy of Supercell: -1617.3209608577222 Unrelaxed Cell Volume: 5787.505911582574 Current Relaxed Cell Volume: 5779.271786059663 Current Relaxation Volume: 8.2341255229112 Current Cell: [[ 1.60678342e+01 0.00000000e+00 0.00000000e+00] [-8.03391789e+00 1.39151526e+01 0.00000000e+00] [ 2.47876880e-06 -2.58122912e-05 2.58480511e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:34 -1609.175805* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.675872 Iterations: 168 Function evaluations: 355 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:37 -1609.175805* 0.0010 FIRE: 1 15:53:37 -1609.175805* 0.0009 FIRE: 2 15:53:38 -1609.175806* 0.0009 FIRE: 3 15:53:38 -1609.175806* 0.0009 FIRE: 4 15:53:38 -1609.175807* 0.0008 FIRE: 5 15:53:38 -1609.175808* 0.0007 FIRE: 6 15:53:38 -1609.175808* 0.0006 FIRE: 7 15:53:38 -1609.175809* 0.0005 FIRE: 8 15:53:38 -1609.175810* 0.0004 FIRE: 9 15:53:38 -1609.175810* 0.0004 FIRE: 10 15:53:38 -1609.175811* 0.0003 FIRE: 11 15:53:38 -1609.175811* 0.0003 FIRE: 12 15:53:38 -1609.175812* 0.0002 FIRE: 13 15:53:38 -1609.175812* 0.0002 FIRE: 14 15:53:38 -1609.175812* 0.0002 FIRE: 15 15:53:38 -1609.175812* 0.0002 FIRE: 16 15:53:38 -1609.175812* 0.0001 FIRE: 17 15:53:38 -1609.175812* 0.0001 FIRE: 18 15:53:38 -1609.175812* 0.0001 FIRE: 19 15:53:38 -1609.175812* 0.0001 FIRE: 20 15:53:38 -1609.175812* 0.0001 Optimization terminated successfully. Current function value: 1.675865 Iterations: 235 Function evaluations: 506 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.6758652518944928 Vacancy Formation Energy (unrelaxed): 1.7251210078620716 Unrelaxed Cell Volume: 5787.505911582574 Relaxed Cell Volume: 5779.271786059663 Relaxation Volume: 8.2341255229112 Relaxed Cell Vector: [16.067833399218333, -8.033916072663036, 13.915151584009404, 2.529967707749836e-06, -2.5860072637310744e-05, 25.847998513838068] Unrelaxed Cell Vector: [16.074665144772844, -8.037332572386422, 13.921068372701544, 0.0, 0.0, 25.862883667578625] Relaxed Cell: [[ 1.60678334e+01 0.00000000e+00 0.00000000e+00] [-8.03391607e+00 1.39151516e+01 0.00000000e+00] [ 2.52996771e-06 -2.58600726e-05 2.58479985e+01]] Unrelaxed Cell: [[16.07466514 0. 0. ] [-8.03733257 13.92106837 0. ] [ 0. 0. 25.86288367]] Supercell Size: 6 Unrelaxed Cell: [[19.28959817 0. 0. ] [-9.64479909 16.70528205 0. ] [ 0. 0. 31.0354604 ]] Unrelaxed Cell Vector: [19.289598173727413, -9.644799086863706, 16.70528204724185, 0.0, 0.0, 31.035460401094348] Unrelaxed Cell Energy: -2794.7306203621483 Energy of Unrelaxed Cell With Vacancy: -2794.7306203621483 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:43 -2786.536216* 0.1075 FIRE: 1 15:53:43 -2786.539646* 0.1015 FIRE: 2 15:53:43 -2786.545821* 0.0943 FIRE: 3 15:53:43 -2786.553552* 0.0864 FIRE: 4 15:53:43 -2786.561476* 0.0762 FIRE: 5 15:53:43 -2786.568417* 0.0638 FIRE: 6 15:53:43 -2786.573688* 0.0496 FIRE: 7 15:53:43 -2786.577193* 0.0340 FIRE: 8 15:53:43 -2786.579362* 0.0241 FIRE: 9 15:53:43 -2786.580132* 0.0312 FIRE: 10 15:53:43 -2786.580262* 0.0304 FIRE: 11 15:53:43 -2786.580511* 0.0290 FIRE: 12 15:53:43 -2786.580855* 0.0269 FIRE: 13 15:53:43 -2786.581263* 0.0242 FIRE: 14 15:53:43 -2786.581698* 0.0211 FIRE: 15 15:53:43 -2786.582125* 0.0177 FIRE: 16 15:53:43 -2786.582510* 0.0141 FIRE: 17 15:53:43 -2786.582857* 0.0104 FIRE: 18 15:53:43 -2786.583127* 0.0081 FIRE: 19 15:53:44 -2786.583293* 0.0079 FIRE: 20 15:53:44 -2786.583369* 0.0095 FIRE: 21 15:53:44 -2786.583402* 0.0113 FIRE: 22 15:53:44 -2786.583416* 0.0111 FIRE: 23 15:53:44 -2786.583443* 0.0107 FIRE: 24 15:53:44 -2786.583482* 0.0101 FIRE: 25 15:53:44 -2786.583531* 0.0094 FIRE: 26 15:53:44 -2786.583586* 0.0085 FIRE: 27 15:53:44 -2786.583645* 0.0074 FIRE: 28 15:53:44 -2786.583704* 0.0063 FIRE: 29 15:53:44 -2786.583768* 0.0053 FIRE: 30 15:53:44 -2786.583832* 0.0050 FIRE: 31 15:53:44 -2786.583893* 0.0047 FIRE: 32 15:53:44 -2786.583947* 0.0048 FIRE: 33 15:53:44 -2786.583994* 0.0050 FIRE: 34 15:53:44 -2786.584040* 0.0052 FIRE: 35 15:53:44 -2786.584093* 0.0052 FIRE: 36 15:53:44 -2786.584160* 0.0053 FIRE: 37 15:53:44 -2786.584244* 0.0052 FIRE: 38 15:53:44 -2786.584338* 0.0044 FIRE: 39 15:53:44 -2786.584424* 0.0032 FIRE: 40 15:53:44 -2786.584485* 0.0022 FIRE: 41 15:53:44 -2786.584517* 0.0025 FIRE: 42 15:53:44 -2786.584525* 0.0032 FIRE: 43 15:53:44 -2786.584528* 0.0030 FIRE: 44 15:53:44 -2786.584534* 0.0026 FIRE: 45 15:53:44 -2786.584541* 0.0021 FIRE: 46 15:53:44 -2786.584549* 0.0014 FIRE: 47 15:53:44 -2786.584554* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.674574 Iterations: 192 Function evaluations: 416 Current VFE: 1.674574471179767 Energy of Supercell: -2794.7306203621483 Unrelaxed Cell Volume: 10000.810215214697 Current Relaxed Cell Volume: 9992.554003210456 Current Relaxation Volume: 8.256212004240297 Current Cell: [[ 1.92848117e+01 0.00000000e+00 0.00000000e+00] [-9.64240660e+00 1.67011368e+01 0.00000000e+00] [-5.08039895e-05 1.32706738e-04 3.10252342e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:49 -2786.586762* 0.0018 FIRE: 1 15:53:49 -2786.586763* 0.0017 FIRE: 2 15:53:49 -2786.586764* 0.0015 FIRE: 3 15:53:49 -2786.586766* 0.0013 FIRE: 4 15:53:49 -2786.586767* 0.0010 FIRE: 5 15:53:49 -2786.586769* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.674568 Iterations: 249 Function evaluations: 498 Current VFE: 1.6745678687857435 Energy of Supercell: -2794.7306203621483 Unrelaxed Cell Volume: 10000.810215214697 Current Relaxed Cell Volume: 9992.545745964193 Current Relaxation Volume: 8.26446925050368 Current Cell: [[ 1.92848078e+01 0.00000000e+00 0.00000000e+00] [-9.64240460e+00 1.67011336e+01 0.00000000e+00] [-6.34072435e-05 8.39361341e-06 3.10252207e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:54 -2786.586769* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.674568 Iterations: 204 Function evaluations: 424 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:59 -2786.586769* 0.0008 FIRE: 1 15:53:59 -2786.586769* 0.0008 FIRE: 2 15:53:59 -2786.586769* 0.0007 FIRE: 3 15:53:59 -2786.586769* 0.0007 FIRE: 4 15:53:59 -2786.586770* 0.0006 FIRE: 5 15:53:59 -2786.586770* 0.0005 FIRE: 6 15:53:59 -2786.586770* 0.0005 FIRE: 7 15:53:59 -2786.586771* 0.0004 FIRE: 8 15:53:59 -2786.586771* 0.0003 FIRE: 9 15:53:59 -2786.586771* 0.0003 FIRE: 10 15:53:59 -2786.586771* 0.0002 FIRE: 11 15:53:59 -2786.586772* 0.0002 FIRE: 12 15:53:59 -2786.586772* 0.0001 FIRE: 13 15:53:59 -2786.586772* 0.0001 FIRE: 14 15:53:59 -2786.586772* 0.0001 FIRE: 15 15:53:59 -2786.586772* 0.0001 FIRE: 16 15:53:59 -2786.586772* 0.0001 FIRE: 17 15:53:59 -2786.586772* 0.0001 FIRE: 18 15:53:59 -2786.586772* 0.0001 FIRE: 19 15:53:59 -2786.586772* 0.0001 FIRE: 20 15:53:59 -2786.586772* 0.0001 Optimization terminated successfully. Current function value: 1.674565 Iterations: 216 Function evaluations: 481 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.6745648607484327 Vacancy Formation Energy (unrelaxed): 1.7251210078607073 Unrelaxed Cell Volume: 10000.810215214697 Relaxed Cell Volume: 9992.545745964193 Relaxation Volume: 8.26446925050368 Relaxed Cell Vector: [19.284805318335174, -9.642402234519714, 16.701129706487826, -6.338040202777086e-05, 8.61386677738613e-06, 31.02521412806407] Unrelaxed Cell Vector: [19.289598173727413, -9.644799086863706, 16.70528204724185, 0.0, 0.0, 31.035460401094348] Relaxed Cell: [[ 1.92848053e+01 0.00000000e+00 0.00000000e+00] [-9.64240223e+00 1.67011297e+01 0.00000000e+00] [-6.33804020e-05 8.61386678e-06 3.10252141e+01]] Unrelaxed Cell: [[19.28959817 0. 0. ] [-9.64479909 16.70528205 0. ] [ 0. 0. 31.0354604 ]] Supercell Size: 7 Unrelaxed Cell: [[ 22.5045312 0. 0. ] [-11.2522656 19.48949572 0. ] [ 0. 0. 36.20803713]] Unrelaxed Cell Vector: [22.50453120268198, -11.25226560134099, 19.489495721782163, 0.0, 0.0, 36.20803713461007] Unrelaxed Cell Energy: -4437.928716592719 Energy of Unrelaxed Cell With Vacancy: -4437.928716592719 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:05 -4429.734312* 0.1075 FIRE: 1 15:54:05 -4429.737743* 0.1016 FIRE: 2 15:54:05 -4429.743922* 0.0943 FIRE: 3 15:54:05 -4429.751668* 0.0864 FIRE: 4 15:54:05 -4429.759630* 0.0762 FIRE: 5 15:54:05 -4429.766645* 0.0638 FIRE: 6 15:54:05 -4429.772045* 0.0496 FIRE: 7 15:54:05 -4429.775745* 0.0341 FIRE: 8 15:54:05 -4429.778212* 0.0245 FIRE: 9 15:54:05 -4429.779395* 0.0313 FIRE: 10 15:54:05 -4429.779534* 0.0306 FIRE: 11 15:54:05 -4429.779799* 0.0292 FIRE: 12 15:54:05 -4429.780166* 0.0271 FIRE: 13 15:54:05 -4429.780602* 0.0244 FIRE: 14 15:54:05 -4429.781069* 0.0213 FIRE: 15 15:54:05 -4429.781528* 0.0178 FIRE: 16 15:54:05 -4429.781944* 0.0141 FIRE: 17 15:54:05 -4429.782322* 0.0103 FIRE: 18 15:54:05 -4429.782619* 0.0081 FIRE: 19 15:54:05 -4429.782805* 0.0072 FIRE: 20 15:54:05 -4429.782889* 0.0090 FIRE: 21 15:54:05 -4429.782918* 0.0114 FIRE: 22 15:54:05 -4429.782932* 0.0112 FIRE: 23 15:54:05 -4429.782960* 0.0108 FIRE: 24 15:54:05 -4429.782999* 0.0102 FIRE: 25 15:54:05 -4429.783048* 0.0095 FIRE: 26 15:54:05 -4429.783104* 0.0086 FIRE: 27 15:54:05 -4429.783164* 0.0076 FIRE: 28 15:54:05 -4429.783224* 0.0064 FIRE: 29 15:54:05 -4429.783288* 0.0050 FIRE: 30 15:54:05 -4429.783352* 0.0048 FIRE: 31 15:54:05 -4429.783412* 0.0044 FIRE: 32 15:54:05 -4429.783464* 0.0041 FIRE: 33 15:54:05 -4429.783509* 0.0044 FIRE: 34 15:54:05 -4429.783551* 0.0046 FIRE: 35 15:54:05 -4429.783598* 0.0046 FIRE: 36 15:54:05 -4429.783660* 0.0052 FIRE: 37 15:54:05 -4429.783740* 0.0051 FIRE: 38 15:54:05 -4429.783832* 0.0044 FIRE: 39 15:54:05 -4429.783922* 0.0033 FIRE: 40 15:54:05 -4429.783996* 0.0029 FIRE: 41 15:54:05 -4429.784048* 0.0026 FIRE: 42 15:54:05 -4429.784084* 0.0031 FIRE: 43 15:54:05 -4429.784108* 0.0031 FIRE: 44 15:54:05 -4429.784120* 0.0027 FIRE: 45 15:54:05 -4429.784124* 0.0025 FIRE: 46 15:54:05 -4429.784132* 0.0020 FIRE: 47 15:54:06 -4429.784140* 0.0014 FIRE: 48 15:54:06 -4429.784147* 0.0011 FIRE: 49 15:54:06 -4429.784151* 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673883 Iterations: 188 Function evaluations: 411 Current VFE: 1.6738825983429706 Energy of Supercell: -4437.928716592719 Unrelaxed Cell Volume: 15880.916221382571 Current Relaxed Cell Volume: 15872.64378514131 Current Relaxation Volume: 8.272436241260948 Current Cell: [[ 2.25009878e+01 0.00000000e+00 0.00000000e+00] [-1.12504930e+01 1.94864275e+01 0.00000000e+00] [-5.74616143e-05 1.32178513e-04 3.62005744e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:11 -4429.785550* 0.0012 FIRE: 1 15:54:11 -4429.785551* 0.0012 FIRE: 2 15:54:11 -4429.785552* 0.0012 FIRE: 3 15:54:11 -4429.785553* 0.0011 FIRE: 4 15:54:11 -4429.785555* 0.0010 FIRE: 5 15:54:11 -4429.785556* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673877 Iterations: 205 Function evaluations: 429 Current VFE: 1.673876597112212 Energy of Supercell: -4437.928716592719 Unrelaxed Cell Volume: 15880.916221382571 Current Relaxed Cell Volume: 15872.638232753883 Current Relaxation Volume: 8.277988628688036 Current Cell: [[ 2.25009878e+01 0.00000000e+00 0.00000000e+00] [-1.12504935e+01 1.94864275e+01 0.00000000e+00] [-7.58119473e-05 1.89978431e-05 3.62005615e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:16 -4429.785556* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.673877 Iterations: 223 Function evaluations: 449 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:22 -4429.785556* 0.0010 FIRE: 1 15:54:22 -4429.785556* 0.0009 FIRE: 2 15:54:22 -4429.785557* 0.0009 FIRE: 3 15:54:22 -4429.785557* 0.0009 FIRE: 4 15:54:22 -4429.785558* 0.0008 FIRE: 5 15:54:22 -4429.785559* 0.0007 FIRE: 6 15:54:22 -4429.785560* 0.0007 FIRE: 7 15:54:22 -4429.785561* 0.0006 FIRE: 8 15:54:22 -4429.785562* 0.0005 FIRE: 9 15:54:22 -4429.785562* 0.0004 FIRE: 10 15:54:22 -4429.785563* 0.0003 FIRE: 11 15:54:22 -4429.785564* 0.0002 FIRE: 12 15:54:22 -4429.785565* 0.0001 FIRE: 13 15:54:22 -4429.785565* 0.0001 FIRE: 14 15:54:22 -4429.785565* 0.0001 FIRE: 15 15:54:22 -4429.785565* 0.0001 FIRE: 16 15:54:22 -4429.785565* 0.0001 FIRE: 17 15:54:22 -4429.785565* 0.0001 FIRE: 18 15:54:22 -4429.785565* 0.0001 FIRE: 19 15:54:22 -4429.785565* 0.0001 FIRE: 20 15:54:22 -4429.785565* 0.0001 Optimization terminated successfully. Current function value: 1.673868 Iterations: 265 Function evaluations: 567 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.6738679204154323 Vacancy Formation Energy (unrelaxed): 1.7251210078429722 Unrelaxed Cell Volume: 15880.916221382571 Relaxed Cell Volume: 15872.638232753883 Relaxation Volume: 8.277988628688036 Relaxed Cell Vector: [22.500988320561664, -11.250493869848027, 19.486428829703947, -6.550261086688538e-06, 3.2236762356326905e-05, 36.20054287412435] Unrelaxed Cell Vector: [22.50453120268198, -11.25226560134099, 19.489495721782163, 0.0, 0.0, 36.20803713461007] Relaxed Cell: [[ 2.25009883e+01 0.00000000e+00 0.00000000e+00] [-1.12504939e+01 1.94864288e+01 0.00000000e+00] [-6.55026109e-06 3.22367624e-05 3.62005429e+01]] Unrelaxed Cell: [[ 22.5045312 0. 0. ] [-11.2522656 19.48949572 0. ] [ 0. 0. 36.20803713]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.7251210078620716, 1.7251210078607073, 1.7251210078429722] Formation Energy By Size: [1.6758652518944928, 1.6745648607484327, 1.6738679204154323] Relaxation Volume By Size: [8.2341255229112, 8.26446925050368, 8.277988628688036] [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: [1.72512101 1.72512101] Fitting Results: (array([1.72512101e+00, 4.04638707e-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: [1.67586525 1.67456486] Fitting Results: (array([1.67277861, 0.38583034]), 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: [8.23412552 8.26446925] Fitting Results: (array([ 8.30615019, -9.00308401]), 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: [1.72512101 1.72512101] Fitting Results: (array([1.72512101e+00, 1.03461479e-08]), 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: [1.67456486 1.67386792] Fitting Results: (array([1.67268257, 0.40657414]), 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: [8.26446925 8.27798863] Fitting Results: (array([ 8.30098222, -7.88680072]), 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: [1.72512101 1.72512101 1.72512101] Fitting Results: (array([1.72512101e+00, 3.29037509e-09]), array([8.21623745e-23]), 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: [1.67586525 1.67456486 1.67386792] Fitting Results: (array([1.67273556, 0.39185152]), array([3.57728256e-10]), 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: [8.23412552 8.26446925 8.27798863] Fitting Results: (array([ 8.3038334 , -8.67906716]), array([1.03591851e-06]), 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: [1.72512101 1.72512101 1.72512101] Fitting Results: (array([ 1.72512101e+00, 6.36647019e-08, -2.57376593e-07]), 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: [1.67586525 1.67456486 1.67386792] Fitting Results: (array([ 1.67258189, 0.51782886, -0.53704315]), 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: [8.23412552 8.26446925 8.27798863] Fitting Results: (array([ 8.29556418, -1.89986466, -28.89983432]), 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: [1.72512101 1.72512101 1.72512101] Fitting Results: (array([ 1.72512101e+00, 3.46686250e-08, -6.03356723e-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: [1.67586525 1.67456486 1.67386792] Fitting Results: (array([ 1.67260952, 0.45732551, -1.25896683]), 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: [8.23412552 8.26446925 8.27798863] Fitting Results: (array([ 8.29705087, -5.15572335, -67.74862133]), 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: [1.72512101 1.72512101 1.72512101] Fitting Results: (array([ 1.72512101e+00, 2.50984526e-08, -1.95522058e-06]), 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: [1.67586525 1.67456486 1.67386792] Fitting Results: (array([ 1.67262751, 0.43735635, -4.07977198]), 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: [8.23412552 8.26446925 8.27798863] Fitting Results: (array([ 8.29801893, -6.23032146, -219.54424897]), 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: [[1.725121007858834, 1.7251210078128085], [1.7251210078382009], [1.725121007764556], [1.7251210077777963], [1.7251210077864185]] Formation Energy Fits By Size: [[1.6727786091741743, 1.672682573077416], [1.6727355564251938], [1.6725818900727494], [1.6726095171701771], [1.6726275065081744]] Relaxation Volume Fits By Size: [[8.306150194998846, 8.300982216781112], [8.303833402912758], [8.29556417510123], [8.297050868569027], [8.298018926518655]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.7251210078128085 "source-unit" "eV" "source-std-uncert-value" 8.676696779864434e-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" [ "hcp" ] } "host-a" { "source-value" 3.214933028954569 "source-unit" "angstrom" } "host-b" { "source-value" 3.214933028954569 "source-unit" "angstrom" } "host-c" { "source-value" 5.172576733515725 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.469283843430558 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.214933028954569 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.214933028954569 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.172576733515725 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } { "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" 1.672682573077416 "source-unit" "eV" "source-std-uncert-value" 0.00010105618484635227 } "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" [ "hcp" ] } "host-a" { "source-value" 3.214933028954569 "source-unit" "angstrom" } "host-b" { "source-value" 3.214933028954569 "source-unit" "angstrom" } "host-c" { "source-value" 5.172576733515725 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.469283843430558 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.214933028954569 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.214933028954569 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.172576733515725 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 8.300982216781112 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008655736984529832 } "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" [ "hcp" ] } "host-a" { "source-value" 3.214933028954569 "source-unit" "angstrom" } "host-b" { "source-value" 3.214933028954569 "source-unit" "angstrom" } "host-c" { "source-value" 5.172576733515725 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } } ]