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: Ti hcp MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 [2.920000003278257, 4.768340037971291] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.60000002 0. 0. ] [-7.30000001 12.64397091 0. ] [ 0. 0. 23.84170019]] Unrelaxed Cell Vector: [14.600000016391286, -7.300000008195643, 12.643970909448072, 0.0, 0.0, 23.841700189856457] Unrelaxed Cell Energy: -1217.5000000004434 Energy of Unrelaxed Cell With Vacancy: -1217.5000000004434 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:43 -1210.742182* 0.4127 FIRE: 1 13:20:43 -1210.753353* 0.3875 FIRE: 2 13:20:43 -1210.772925* 0.3387 FIRE: 3 13:20:43 -1210.796130* 0.2701 FIRE: 4 13:20:43 -1210.817541* 0.1863 FIRE: 5 13:20:43 -1210.832574* 0.0937 FIRE: 6 13:20:43 -1210.838903* 0.0493 FIRE: 7 13:20:43 -1210.837702* 0.0784 FIRE: 8 13:20:43 -1210.837941* 0.0769 FIRE: 9 13:20:43 -1210.838399* 0.0738 FIRE: 10 13:20:43 -1210.839042* 0.0693 FIRE: 11 13:20:43 -1210.839820* 0.0634 FIRE: 12 13:20:43 -1210.840673* 0.0563 FIRE: 13 13:20:43 -1210.841536* 0.0480 FIRE: 14 13:20:43 -1210.842348* 0.0388 FIRE: 15 13:20:43 -1210.843114* 0.0277 FIRE: 16 13:20:43 -1210.843735* 0.0149 FIRE: 17 13:20:43 -1210.844097* 0.0118 FIRE: 18 13:20:43 -1210.844145* 0.0140 FIRE: 19 13:20:43 -1210.844153* 0.0138 FIRE: 20 13:20:43 -1210.844168* 0.0135 FIRE: 21 13:20:43 -1210.844189* 0.0131 FIRE: 22 13:20:43 -1210.844216* 0.0126 FIRE: 23 13:20:43 -1210.844248* 0.0119 FIRE: 24 13:20:43 -1210.844284* 0.0112 FIRE: 25 13:20:43 -1210.844322* 0.0103 FIRE: 26 13:20:43 -1210.844366* 0.0092 FIRE: 27 13:20:43 -1210.844414* 0.0079 FIRE: 28 13:20:43 -1210.844464* 0.0064 FIRE: 29 13:20:43 -1210.844513* 0.0056 FIRE: 30 13:20:43 -1210.844559* 0.0051 FIRE: 31 13:20:43 -1210.844600* 0.0048 FIRE: 32 13:20:43 -1210.844636* 0.0052 FIRE: 33 13:20:43 -1210.844671* 0.0053 FIRE: 34 13:20:43 -1210.844711* 0.0051 FIRE: 35 13:20:43 -1210.844757* 0.0048 FIRE: 36 13:20:43 -1210.844807* 0.0042 FIRE: 37 13:20:43 -1210.844847* 0.0030 FIRE: 38 13:20:43 -1210.844859* 0.0024 FIRE: 39 13:20:43 -1210.844860* 0.0023 FIRE: 40 13:20:43 -1210.844861* 0.0022 FIRE: 41 13:20:43 -1210.844862* 0.0019 FIRE: 42 13:20:43 -1210.844863* 0.0016 FIRE: 43 13:20:43 -1210.844865* 0.0013 FIRE: 44 13:20:43 -1210.844866* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.122475 Iterations: 198 Function evaluations: 419 Current VFE: 1.1224754726820265 Energy of Supercell: -1217.5000000004434 Unrelaxed Cell Volume: 4401.224953973201 Current Relaxed Cell Volume: 4397.711393483384 Current Relaxation Volume: 3.513560489816882 Current Cell: [[ 1.47211988e+01 0.00000000e+00 0.00000000e+00] [-7.36059989e+00 1.27489322e+01 0.00000000e+00] [ 1.37176724e-04 -7.51463651e-05 2.34320204e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:50 -1211.507525* 0.0341 FIRE: 1 13:20:50 -1211.507668* 0.0324 FIRE: 2 13:20:50 -1211.507921* 0.0292 FIRE: 3 13:20:51 -1211.508224* 0.0246 FIRE: 4 13:20:51 -1211.508512* 0.0191 FIRE: 5 13:20:51 -1211.508732* 0.0130 FIRE: 6 13:20:51 -1211.508864* 0.0101 FIRE: 7 13:20:51 -1211.508921* 0.0100 FIRE: 8 13:20:51 -1211.508936* 0.0128 FIRE: 9 13:20:51 -1211.508943* 0.0125 FIRE: 10 13:20:51 -1211.508956* 0.0119 FIRE: 11 13:20:51 -1211.508973* 0.0111 FIRE: 12 13:20:51 -1211.508994* 0.0100 FIRE: 13 13:20:51 -1211.509017* 0.0088 FIRE: 14 13:20:51 -1211.509039* 0.0073 FIRE: 15 13:20:51 -1211.509059* 0.0058 FIRE: 16 13:20:51 -1211.509077* 0.0039 FIRE: 17 13:20:51 -1211.509091* 0.0031 FIRE: 18 13:20:51 -1211.509099* 0.0027 FIRE: 19 13:20:51 -1211.509102* 0.0031 FIRE: 20 13:20:51 -1211.509103* 0.0030 FIRE: 21 13:20:51 -1211.509104* 0.0029 FIRE: 22 13:20:51 -1211.509105* 0.0028 FIRE: 23 13:20:51 -1211.509106* 0.0026 FIRE: 24 13:20:51 -1211.509108* 0.0024 FIRE: 25 13:20:51 -1211.509110* 0.0022 FIRE: 26 13:20:51 -1211.509112* 0.0020 FIRE: 27 13:20:51 -1211.509115* 0.0019 FIRE: 28 13:20:51 -1211.509117* 0.0017 FIRE: 29 13:20:51 -1211.509120* 0.0015 FIRE: 30 13:20:51 -1211.509122* 0.0014 FIRE: 31 13:20:51 -1211.509125* 0.0014 FIRE: 32 13:20:51 -1211.509127* 0.0014 FIRE: 33 13:20:51 -1211.509129* 0.0015 FIRE: 34 13:20:51 -1211.509131* 0.0016 FIRE: 35 13:20:51 -1211.509134* 0.0015 FIRE: 36 13:20:51 -1211.509137* 0.0012 FIRE: 37 13:20:51 -1211.509139* 0.0007 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.120857 Iterations: 173 Function evaluations: 384 Current VFE: 1.1208570161770695 Energy of Supercell: -1217.5000000004434 Unrelaxed Cell Volume: 4401.224953973201 Current Relaxed Cell Volume: 4397.6488458489375 Current Relaxation Volume: 3.5761081242635555 Current Cell: [[ 1.47214212e+01 0.00000000e+00 0.00000000e+00] [-7.36071042e+00 1.27491249e+01 0.00000000e+00] [ 1.36320024e-04 -7.69785057e-05 2.34309789e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:57 -1211.509143* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.120857 Iterations: 304 Function evaluations: 577 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:12 -1211.509143* 0.0007 FIRE: 1 13:21:12 -1211.509143* 0.0007 FIRE: 2 13:21:12 -1211.509143* 0.0006 FIRE: 3 13:21:12 -1211.509143* 0.0005 FIRE: 4 13:21:12 -1211.509144* 0.0004 FIRE: 5 13:21:12 -1211.509144* 0.0003 FIRE: 6 13:21:12 -1211.509144* 0.0002 FIRE: 7 13:21:12 -1211.509144* 0.0002 FIRE: 8 13:21:12 -1211.509144* 0.0003 FIRE: 9 13:21:12 -1211.509144* 0.0003 FIRE: 10 13:21:12 -1211.509144* 0.0002 FIRE: 11 13:21:12 -1211.509144* 0.0001 FIRE: 12 13:21:12 -1211.509144* 0.0001 FIRE: 13 13:21:12 -1211.509144* 0.0001 FIRE: 14 13:21:12 -1211.509144* 0.0001 FIRE: 15 13:21:12 -1211.509144* 0.0001 FIRE: 16 13:21:12 -1211.509144* 0.0001 FIRE: 17 13:21:12 -1211.509144* 0.0001 FIRE: 18 13:21:12 -1211.509144* 0.0000 FIRE: 19 13:21:12 -1211.509144* 0.0000 FIRE: 20 13:21:12 -1211.509144* 0.0000 Optimization terminated successfully. Current function value: 1.120856 Iterations: 339 Function evaluations: 662 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.120855631499353 Vacancy Formation Energy (unrelaxed): 1.8878183886311035 Unrelaxed Cell Volume: 4401.224953973201 Relaxed Cell Volume: 4397.6488458489375 Relaxation Volume: 3.5761081242635555 Relaxed Cell Vector: [14.721421346298335, -7.3607106498253545, 12.749124867294745, 1.8143833788327054e-07, 6.394131468826206e-07, 23.43097583854726] Unrelaxed Cell Vector: [14.600000016391286, -7.300000008195643, 12.643970909448072, 0.0, 0.0, 23.841700189856457] Relaxed Cell: [[ 1.47214213e+01 0.00000000e+00 0.00000000e+00] [-7.36071065e+00 1.27491249e+01 0.00000000e+00] [ 1.81438338e-07 6.39413147e-07 2.34309758e+01]] Unrelaxed Cell: [[14.60000002 0. 0. ] [-7.30000001 12.64397091 0. ] [ 0. 0. 23.84170019]] Supercell Size: 6 Unrelaxed Cell: [[17.52000002 0. 0. ] [-8.76000001 15.17276509 0. ] [ 0. 0. 28.61004023]] Unrelaxed Cell Vector: [17.520000019669542, -8.760000009834771, 15.172765091337688, 0.0, 0.0, 28.610040227827746] Unrelaxed Cell Energy: -2103.84000000083 Energy of Unrelaxed Cell With Vacancy: -2103.84000000083 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:26 -2097.082182* 0.4127 FIRE: 1 13:21:26 -2097.093354* 0.3875 FIRE: 2 13:21:26 -2097.112926* 0.3387 FIRE: 3 13:21:26 -2097.136137* 0.2701 FIRE: 4 13:21:26 -2097.157560* 0.1863 FIRE: 5 13:21:26 -2097.172623* 0.0937 FIRE: 6 13:21:26 -2097.179041* 0.0493 FIRE: 7 13:21:26 -2097.178060* 0.0783 FIRE: 8 13:21:26 -2097.178313* 0.0767 FIRE: 9 13:21:26 -2097.178800* 0.0736 FIRE: 10 13:21:26 -2097.179485* 0.0690 FIRE: 11 13:21:26 -2097.180316* 0.0630 FIRE: 12 13:21:26 -2097.181234* 0.0558 FIRE: 13 13:21:26 -2097.182171* 0.0474 FIRE: 14 13:21:26 -2097.183062* 0.0381 FIRE: 15 13:21:26 -2097.183923* 0.0269 FIRE: 16 13:21:26 -2097.184650* 0.0177 FIRE: 17 13:21:26 -2097.185128* 0.0153 FIRE: 18 13:21:26 -2097.185288* 0.0153 FIRE: 19 13:21:26 -2097.185296* 0.0152 FIRE: 20 13:21:26 -2097.185313* 0.0149 FIRE: 21 13:21:26 -2097.185337* 0.0145 FIRE: 22 13:21:26 -2097.185368* 0.0140 FIRE: 23 13:21:26 -2097.185404* 0.0134 FIRE: 24 13:21:26 -2097.185446* 0.0126 FIRE: 25 13:21:26 -2097.185490* 0.0118 FIRE: 26 13:21:26 -2097.185542* 0.0107 FIRE: 27 13:21:26 -2097.185600* 0.0095 FIRE: 28 13:21:26 -2097.185662* 0.0080 FIRE: 29 13:21:26 -2097.185727* 0.0063 FIRE: 30 13:21:26 -2097.185791* 0.0050 FIRE: 31 13:21:26 -2097.185852* 0.0048 FIRE: 32 13:21:26 -2097.185909* 0.0052 FIRE: 33 13:21:26 -2097.185964* 0.0057 FIRE: 34 13:21:26 -2097.186020* 0.0054 FIRE: 35 13:21:26 -2097.186077* 0.0045 FIRE: 36 13:21:26 -2097.186131* 0.0037 FIRE: 37 13:21:26 -2097.186170* 0.0029 FIRE: 38 13:21:26 -2097.186181* 0.0030 FIRE: 39 13:21:27 -2097.186182* 0.0029 FIRE: 40 13:21:27 -2097.186185* 0.0027 FIRE: 41 13:21:27 -2097.186189* 0.0025 FIRE: 42 13:21:27 -2097.186193* 0.0022 FIRE: 43 13:21:27 -2097.186199* 0.0018 FIRE: 44 13:21:27 -2097.186204* 0.0015 FIRE: 45 13:21:27 -2097.186210* 0.0016 FIRE: 46 13:21:27 -2097.186216* 0.0016 FIRE: 47 13:21:27 -2097.186222* 0.0015 FIRE: 48 13:21:27 -2097.186228* 0.0014 FIRE: 49 13:21:27 -2097.186234* 0.0011 FIRE: 50 13:21:27 -2097.186238* 0.0007 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.631693 Iterations: 203 Function evaluations: 437 Current VFE: 0.6316929642571267 Energy of Supercell: -2103.84000000083 Unrelaxed Cell Volume: 7605.316720465685 Current Relaxed Cell Volume: 7602.3242384294335 Current Relaxation Volume: 2.9924820362512037 Current Cell: [[ 1.76682131e+01 0.00000000e+00 0.00000000e+00] [-8.83410646e+00 1.53011212e+01 0.00000000e+00] [ 1.36373488e-04 -8.07852800e-05 2.81209834e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:41 -2098.338307* 0.0336 FIRE: 1 13:21:41 -2098.338454* 0.0320 FIRE: 2 13:21:41 -2098.338712* 0.0288 FIRE: 3 13:21:41 -2098.339020* 0.0243 FIRE: 4 13:21:41 -2098.339310* 0.0187 FIRE: 5 13:21:41 -2098.339530* 0.0126 FIRE: 6 13:21:41 -2098.339659* 0.0103 FIRE: 7 13:21:41 -2098.339713* 0.0104 FIRE: 8 13:21:41 -2098.339729* 0.0132 FIRE: 9 13:21:41 -2098.339736* 0.0129 FIRE: 10 13:21:41 -2098.339750* 0.0124 FIRE: 11 13:21:41 -2098.339769* 0.0115 FIRE: 12 13:21:41 -2098.339792* 0.0104 FIRE: 13 13:21:41 -2098.339816* 0.0091 FIRE: 14 13:21:41 -2098.339840* 0.0076 FIRE: 15 13:21:42 -2098.339862* 0.0060 FIRE: 16 13:21:42 -2098.339882* 0.0041 FIRE: 17 13:21:42 -2098.339898* 0.0030 FIRE: 18 13:21:42 -2098.339908* 0.0027 FIRE: 19 13:21:42 -2098.339912* 0.0034 FIRE: 20 13:21:42 -2098.339915* 0.0038 FIRE: 21 13:21:42 -2098.339915* 0.0038 FIRE: 22 13:21:42 -2098.339917* 0.0036 FIRE: 23 13:21:42 -2098.339919* 0.0034 FIRE: 24 13:21:42 -2098.339922* 0.0032 FIRE: 25 13:21:42 -2098.339925* 0.0030 FIRE: 26 13:21:42 -2098.339929* 0.0028 FIRE: 27 13:21:42 -2098.339932* 0.0025 FIRE: 28 13:21:42 -2098.339936* 0.0022 FIRE: 29 13:21:42 -2098.339940* 0.0019 FIRE: 30 13:21:42 -2098.339943* 0.0015 FIRE: 31 13:21:42 -2098.339946* 0.0012 FIRE: 32 13:21:42 -2098.339948* 0.0014 FIRE: 33 13:21:42 -2098.339950* 0.0018 FIRE: 34 13:21:42 -2098.339953* 0.0021 FIRE: 35 13:21:42 -2098.339956* 0.0022 FIRE: 36 13:21:42 -2098.339959* 0.0020 FIRE: 37 13:21:42 -2098.339964* 0.0015 FIRE: 38 13:21:42 -2098.339967* 0.0007 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.630031 Iterations: 180 Function evaluations: 393 Current VFE: 0.6300308139188928 Energy of Supercell: -2103.84000000083 Unrelaxed Cell Volume: 7605.316720465685 Current Relaxed Cell Volume: 7602.26625696151 Current Relaxation Volume: 3.0504635041743313 Current Cell: [[ 1.76683766e+01 0.00000000e+00 0.00000000e+00] [-8.83418858e+00 1.53012629e+01 0.00000000e+00] [ 1.36217290e-04 -8.25014964e-05 2.81202484e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:55 -2098.339969* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.630031 Iterations: 265 Function evaluations: 517 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:13 -2098.339969* 0.0007 FIRE: 1 13:22:13 -2098.339969* 0.0007 FIRE: 2 13:22:13 -2098.339970* 0.0006 FIRE: 3 13:22:13 -2098.339970* 0.0005 FIRE: 4 13:22:13 -2098.339970* 0.0004 FIRE: 5 13:22:13 -2098.339971* 0.0003 FIRE: 6 13:22:13 -2098.339971* 0.0003 FIRE: 7 13:22:13 -2098.339971* 0.0003 FIRE: 8 13:22:13 -2098.339971* 0.0003 FIRE: 9 13:22:13 -2098.339972* 0.0004 FIRE: 10 13:22:13 -2098.339972* 0.0004 FIRE: 11 13:22:13 -2098.339972* 0.0003 FIRE: 12 13:22:13 -2098.339972* 0.0002 FIRE: 13 13:22:13 -2098.339972* 0.0001 FIRE: 14 13:22:13 -2098.339972* 0.0001 FIRE: 15 13:22:13 -2098.339972* 0.0001 FIRE: 16 13:22:13 -2098.339972* 0.0001 FIRE: 17 13:22:13 -2098.339972* 0.0001 FIRE: 18 13:22:13 -2098.339972* 0.0001 FIRE: 19 13:22:13 -2098.339972* 0.0000 FIRE: 20 13:22:13 -2098.339972* 0.0000 Optimization terminated successfully. Current function value: 0.630028 Iterations: 279 Function evaluations: 599 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.6300276260235478 Vacancy Formation Energy (unrelaxed): 1.887818388629512 Unrelaxed Cell Volume: 7605.316720465685 Relaxed Cell Volume: 7602.26625696151 Relaxation Volume: 3.0504635041743313 Relaxed Cell Vector: [17.668375510464276, -8.834187809224943, 15.301262014745827, -7.814917384108705e-08, -3.481008502544503e-07, 28.12025077212743] Unrelaxed Cell Vector: [17.520000019669542, -8.760000009834771, 15.172765091337688, 0.0, 0.0, 28.610040227827746] Relaxed Cell: [[ 1.76683755e+01 0.00000000e+00 0.00000000e+00] [-8.83418781e+00 1.53012620e+01 0.00000000e+00] [-7.81491738e-08 -3.48100850e-07 2.81202508e+01]] Unrelaxed Cell: [[17.52000002 0. 0. ] [-8.76000001 15.17276509 0. ] [ 0. 0. 28.61004023]] Supercell Size: 7 Unrelaxed Cell: [[ 20.44000002 0. 0. ] [-10.22000001 17.70155927 0. ] [ 0. 0. 33.37838027]] Unrelaxed Cell Vector: [20.4400000229478, -10.2200000114739, 17.7015592732273, 0.0, 0.0, 33.37838026579904] Unrelaxed Cell Energy: -3340.8200000012716 Energy of Unrelaxed Cell With Vacancy: -3340.8200000012716 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:32 -3334.062182* 0.4127 FIRE: 1 13:22:32 -3334.073354* 0.3875 FIRE: 2 13:22:32 -3334.092926* 0.3387 FIRE: 3 13:22:32 -3334.116137* 0.2701 FIRE: 4 13:22:32 -3334.137560* 0.1863 FIRE: 5 13:22:32 -3334.152623* 0.0937 FIRE: 6 13:22:32 -3334.159045* 0.0494 FIRE: 7 13:22:32 -3334.158081* 0.0783 FIRE: 8 13:22:32 -3334.158337* 0.0767 FIRE: 9 13:22:32 -3334.158828* 0.0736 FIRE: 10 13:22:32 -3334.159520* 0.0690 FIRE: 11 13:22:32 -3334.160362* 0.0630 FIRE: 12 13:22:32 -3334.161294* 0.0558 FIRE: 13 13:22:32 -3334.162249* 0.0474 FIRE: 14 13:22:33 -3334.163163* 0.0381 FIRE: 15 13:22:33 -3334.164055* 0.0269 FIRE: 16 13:22:33 -3334.164824* 0.0180 FIRE: 17 13:22:33 -3334.165362* 0.0159 FIRE: 18 13:22:33 -3334.165601* 0.0152 FIRE: 19 13:22:33 -3334.165578* 0.0281 FIRE: 20 13:22:33 -3334.165597* 0.0278 FIRE: 21 13:22:33 -3334.165634* 0.0272 FIRE: 22 13:22:33 -3334.165687* 0.0262 FIRE: 23 13:22:33 -3334.165754* 0.0250 FIRE: 24 13:22:33 -3334.165831* 0.0235 FIRE: 25 13:22:33 -3334.165915* 0.0218 FIRE: 26 13:22:33 -3334.166002* 0.0198 FIRE: 27 13:22:33 -3334.166097* 0.0173 FIRE: 28 13:22:33 -3334.166196* 0.0144 FIRE: 29 13:22:33 -3334.166292* 0.0110 FIRE: 30 13:22:33 -3334.166376* 0.0072 FIRE: 31 13:22:33 -3334.166442* 0.0046 FIRE: 32 13:22:33 -3334.166489* 0.0060 FIRE: 33 13:22:33 -3334.166525* 0.0071 FIRE: 34 13:22:33 -3334.166562* 0.0082 FIRE: 35 13:22:33 -3334.166613* 0.0099 FIRE: 36 13:22:33 -3334.166679* 0.0102 FIRE: 37 13:22:33 -3334.166745* 0.0087 FIRE: 38 13:22:33 -3334.166785* 0.0054 FIRE: 39 13:22:33 -3334.166776* 0.0047 FIRE: 40 13:22:33 -3334.166779* 0.0045 FIRE: 41 13:22:33 -3334.166785* 0.0041 FIRE: 42 13:22:33 -3334.166793* 0.0036 FIRE: 43 13:22:33 -3334.166803* 0.0029 FIRE: 44 13:22:33 -3334.166812* 0.0021 FIRE: 45 13:22:33 -3334.166821* 0.0016 FIRE: 46 13:22:33 -3334.166829* 0.0016 FIRE: 47 13:22:33 -3334.166836* 0.0018 FIRE: 48 13:22:33 -3334.166842* 0.0018 FIRE: 49 13:22:33 -3334.166848* 0.0019 FIRE: 50 13:22:33 -3334.166854* 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.052555 Iterations: 225 Function evaluations: 466 Current VFE: -0.05255496606332599 Energy of Supercell: -3340.8200000012716 Unrelaxed Cell Volume: 12076.961273702454 Current Relaxed Cell Volume: 12074.688399685258 Current Relaxation Volume: 2.272874017196955 Current Cell: [[ 2.06145610e+01 0.00000000e+00 0.00000000e+00] [-1.03072801e+01 1.78527334e+01 0.00000000e+00] [-9.78165087e-05 1.46303743e-04 3.28093119e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:53 -3336.002555* 0.0333 FIRE: 1 13:22:53 -3336.002702* 0.0317 FIRE: 2 13:22:53 -3336.002960* 0.0285 FIRE: 3 13:22:53 -3336.003267* 0.0240 FIRE: 4 13:22:53 -3336.003555* 0.0185 FIRE: 5 13:22:53 -3336.003772* 0.0123 FIRE: 6 13:22:53 -3336.003898* 0.0107 FIRE: 7 13:22:53 -3336.003950* 0.0106 FIRE: 8 13:22:53 -3336.003966* 0.0133 FIRE: 9 13:22:53 -3336.003973* 0.0130 FIRE: 10 13:22:53 -3336.003987* 0.0124 FIRE: 11 13:22:53 -3336.004006* 0.0116 FIRE: 12 13:22:53 -3336.004029* 0.0105 FIRE: 13 13:22:53 -3336.004054* 0.0091 FIRE: 14 13:22:53 -3336.004078* 0.0076 FIRE: 15 13:22:53 -3336.004101* 0.0060 FIRE: 16 13:22:53 -3336.004121* 0.0041 FIRE: 17 13:22:53 -3336.004137* 0.0029 FIRE: 18 13:22:53 -3336.004147* 0.0029 FIRE: 19 13:22:54 -3336.004153* 0.0036 FIRE: 20 13:22:54 -3336.004156* 0.0040 FIRE: 21 13:22:54 -3336.004161* 0.0047 FIRE: 22 13:22:54 -3336.004170* 0.0048 FIRE: 23 13:22:54 -3336.004183* 0.0041 FIRE: 24 13:22:54 -3336.004196* 0.0031 FIRE: 25 13:22:54 -3336.004205* 0.0032 FIRE: 26 13:22:54 -3336.004208* 0.0031 FIRE: 27 13:22:54 -3336.004209* 0.0029 FIRE: 28 13:22:54 -3336.004211* 0.0026 FIRE: 29 13:22:54 -3336.004213* 0.0022 FIRE: 30 13:22:54 -3336.004216* 0.0017 FIRE: 31 13:22:54 -3336.004218* 0.0011 FIRE: 32 13:22:54 -3336.004220* 0.0004 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.054221 Iterations: 177 Function evaluations: 393 Current VFE: -0.05422129069165749 Energy of Supercell: -3340.8200000012716 Unrelaxed Cell Volume: 12076.961273702454 Current Relaxed Cell Volume: 12074.636482169477 Current Relaxation Volume: 2.3247915329775424 Current Cell: [[ 2.06146848e+01 0.00000000e+00 0.00000000e+00] [-1.03073428e+01 1.78528403e+01 0.00000000e+00] [-9.99824735e-05 1.46416988e-04 3.28087774e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:09 -3336.004221* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.054221 Iterations: 240 Function evaluations: 477 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:27 -3336.004221* 0.0005 FIRE: 1 13:23:27 -3336.004222* 0.0004 FIRE: 2 13:23:27 -3336.004222* 0.0004 FIRE: 3 13:23:27 -3336.004222* 0.0004 FIRE: 4 13:23:27 -3336.004223* 0.0003 FIRE: 5 13:23:27 -3336.004224* 0.0002 FIRE: 6 13:23:28 -3336.004224* 0.0002 FIRE: 7 13:23:28 -3336.004225* 0.0002 FIRE: 8 13:23:28 -3336.004225* 0.0002 FIRE: 9 13:23:28 -3336.004226* 0.0002 FIRE: 10 13:23:28 -3336.004226* 0.0002 FIRE: 11 13:23:28 -3336.004226* 0.0002 FIRE: 12 13:23:28 -3336.004226* 0.0002 FIRE: 13 13:23:28 -3336.004226* 0.0002 FIRE: 14 13:23:28 -3336.004226* 0.0002 FIRE: 15 13:23:28 -3336.004226* 0.0001 FIRE: 16 13:23:28 -3336.004226* 0.0001 FIRE: 17 13:23:28 -3336.004226* 0.0001 FIRE: 18 13:23:28 -3336.004226* 0.0001 FIRE: 19 13:23:28 -3336.004226* 0.0001 FIRE: 20 13:23:28 -3336.004227* 0.0001 Optimization terminated successfully. Current function value: -0.054227 Iterations: 291 Function evaluations: 608 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -0.054226519839176035 Vacancy Formation Energy (unrelaxed): 1.8878183886299666 Unrelaxed Cell Volume: 12076.961273702454 Relaxed Cell Volume: 12074.636482169477 Relaxation Volume: 2.3247915329775424 Relaxed Cell Vector: [20.61468227133891, -10.30734143237596, 17.852839123209762, 1.5575253266812392e-07, 1.786205025381991e-06, 32.808779978949275] Unrelaxed Cell Vector: [20.4400000229478, -10.2200000114739, 17.7015592732273, 0.0, 0.0, 33.37838026579904] Relaxed Cell: [[ 2.06146823e+01 0.00000000e+00 0.00000000e+00] [-1.03073414e+01 1.78528391e+01 0.00000000e+00] [ 1.55752533e-07 1.78620503e-06 3.28087800e+01]] Unrelaxed Cell: [[ 20.44000002 0. 0. ] [-10.22000001 17.70155927 0. ] [ 0. 0. 33.37838027]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8878183886311035, 1.887818388629512, 1.8878183886299666] Formation Energy By Size: [1.120855631499353, 0.6300276260235478, -0.054226519839176035] Relaxation Volume By Size: [3.5761081242635555, 3.0504635041743313, 2.3247915329775424] [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: [1.88781839 1.88781839] Fitting Results: (array([1.88781839e+00, 4.72187192e-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: [1.12085563 0.63002763] Fitting Results: (array([-4.41866672e-02, 1.45630287e+02]), 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: [3.57610812 3.0504635 ] Fitting Results: (array([ 2.32842419, 155.96049167]), 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: [1.88781839 1.88781839] Fitting Results: (array([ 1.88781839e+00, -2.65257660e-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: [ 0.63002763 -0.05422652] Fitting Results: (array([ -1.21799735, 399.17339495]), 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: [3.0504635 2.32479153] Fitting Results: (array([ 1.09057779, 423.33531498]), 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: [1.88781839 1.88781839 1.88781839] Fitting Results: (array([1.88781839e+00, 2.58141640e-10]), array([4.52164396e-25]), 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: [ 1.12085563 0.63002763 -0.05422652] Fitting Results: (array([ -0.57040315, 219.22472206]), array([0.05344171]), 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: [3.57610812 3.0504635 2.32479153] Fitting Results: (array([ 1.77350065, 233.56977542]), array([0.05943165]), 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: [1.88781839 1.88781839 1.88781839] Fitting Results: (array([ 1.88781839e+00, -4.22068231e-09, 1.90932886e-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: [ 1.12085563 0.63002763 -0.05422652] Fitting Results: (array([-2.44860533e+00, 1.75899521e+03, -6.56406294e+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: [3.57610812 3.0504635 2.32479153] Fitting Results: (array([-2.07164411e-01, 1.85734044e+03, -6.92215688e+03]), 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: [1.88781839 1.88781839 1.88781839] Fitting Results: (array([ 1.88781839e+00, -2.06963019e-09, 4.47595639e-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: [ 1.12085563 0.63002763 -0.05422652] Fitting Results: (array([-2.11093040e+00, 1.01948711e+03, -1.53878465e+04]), 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: [3.57610812 3.0504635 2.32479153] Fitting Results: (array([ 1.48931935e-01, 1.07748944e+03, -1.62273105e+04]), 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: [1.88781839 1.88781839 1.88781839] Fitting Results: (array([ 1.88781839e+00, -1.35967415e-09, 1.45046565e-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: [ 1.12085563 0.63002763 -0.05422652] Fitting Results: (array([-1.89105394e+00, 7.75412026e+02, -4.98654162e+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: [3.57610812 3.0504635 2.32479153] Fitting Results: (array([ 3.80803472e-01, 8.20099157e+02, -5.25857594e+04]), 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: [[1.8878183886273263, 1.8878183886307398], [1.8878183886288569], [1.8878183886343194], [1.8878183886333375], [1.8878183886326987]] Formation Energy Fits By Size: [[-0.04418666721244761, -1.2179973505978243], [-0.5704031463184169], [-2.4486053251147477], [-2.1109303965652737], [-1.891053935107784]] Relaxation Volume Fits By Size: [[2.3284241908649594, 1.0905777866900903], [1.7735006536210667], [-0.20716441123517265], [0.14893193547676362], [0.3808034723696421]] [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" 1.8878183886307398 "source-unit" "eV" "source-std-uncert-value" 5.229147518549642e-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" 2.920000003278257 "source-unit" "angstrom" } "host-b" { "source-value" 2.9200000032782567 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340037971291 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.870000000001741 "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" 2.920000003278257 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9200000032782567 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.768340037971291 "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" [ "Ti" ] } } { "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" -1.2179973505978243 "source-unit" "eV" "source-std-uncert-value" 1.2306079745280334 } "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" 2.920000003278257 "source-unit" "angstrom" } "host-b" { "source-value" 2.9200000032782567 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340037971291 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.870000000001741 "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" 2.920000003278257 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9200000032782567 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.768340037971291 "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" [ "Ti" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.0905777866900903 "source-unit" "angstrom^3" "source-std-uncert-value" 1.2977428479946307 } "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" 2.920000003278257 "source-unit" "angstrom" } "host-b" { "source-value" 2.9200000032782567 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340037971291 "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" [ "Ti" ] } } ]