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_JeongParkDo_2018_PdTi__MO_086900950763_002 [2.920000002533201, 4.76834003675462] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.60000001 0. 0. ] [-7.30000001 12.64397091 0. ] [ 0. 0. 23.84170018]] Unrelaxed Cell Vector: [14.600000012666005, -7.300000006333002, 12.643970906221886, 0.0, 0.0, 23.8417001837731] Unrelaxed Cell Energy: -1217.5000000050081 Energy of Unrelaxed Cell With Vacancy: -1217.5000000050081 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:42 -1210.742182* 0.4127 FIRE: 1 13:20:42 -1210.753353* 0.3875 FIRE: 2 13:20:42 -1210.772925* 0.3387 FIRE: 3 13:20:42 -1210.796130* 0.2701 FIRE: 4 13:20:42 -1210.817541* 0.1863 FIRE: 5 13:20:42 -1210.832574* 0.0937 FIRE: 6 13:20:42 -1210.838903* 0.0493 FIRE: 7 13:20:42 -1210.837702* 0.0784 FIRE: 8 13:20:42 -1210.837941* 0.0769 FIRE: 9 13:20:42 -1210.838399* 0.0738 FIRE: 10 13:20:42 -1210.839042* 0.0693 FIRE: 11 13:20:42 -1210.839820* 0.0634 FIRE: 12 13:20:42 -1210.840673* 0.0563 FIRE: 13 13:20:42 -1210.841536* 0.0480 FIRE: 14 13:20:42 -1210.842348* 0.0388 FIRE: 15 13:20:42 -1210.843114* 0.0277 FIRE: 16 13:20:42 -1210.843735* 0.0149 FIRE: 17 13:20:42 -1210.844097* 0.0118 FIRE: 18 13:20:42 -1210.844145* 0.0140 FIRE: 19 13:20:42 -1210.844153* 0.0138 FIRE: 20 13:20:42 -1210.844168* 0.0135 FIRE: 21 13:20:42 -1210.844189* 0.0131 FIRE: 22 13:20:42 -1210.844216* 0.0126 FIRE: 23 13:20:42 -1210.844248* 0.0119 FIRE: 24 13:20:42 -1210.844284* 0.0112 FIRE: 25 13:20:42 -1210.844322* 0.0103 FIRE: 26 13:20:42 -1210.844366* 0.0092 FIRE: 27 13:20:42 -1210.844414* 0.0079 FIRE: 28 13:20:42 -1210.844464* 0.0064 FIRE: 29 13:20:42 -1210.844513* 0.0056 FIRE: 30 13:20:42 -1210.844559* 0.0051 FIRE: 31 13:20:42 -1210.844600* 0.0048 FIRE: 32 13:20:42 -1210.844636* 0.0052 FIRE: 33 13:20:42 -1210.844671* 0.0053 FIRE: 34 13:20:42 -1210.844711* 0.0051 FIRE: 35 13:20:42 -1210.844757* 0.0048 FIRE: 36 13:20:42 -1210.844807* 0.0042 FIRE: 37 13:20:42 -1210.844847* 0.0030 FIRE: 38 13:20:42 -1210.844859* 0.0024 FIRE: 39 13:20:42 -1210.844860* 0.0023 FIRE: 40 13:20:42 -1210.844861* 0.0022 FIRE: 41 13:20:42 -1210.844862* 0.0019 FIRE: 42 13:20:42 -1210.844863* 0.0016 FIRE: 43 13:20:42 -1210.844865* 0.0013 FIRE: 44 13:20:42 -1210.844866* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.122475 Iterations: 217 Function evaluations: 450 Current VFE: 1.122475493139973 Energy of Supercell: -1217.5000000050081 Unrelaxed Cell Volume: 4401.224950604198 Current Relaxed Cell Volume: 4397.711347318066 Current Relaxation Volume: 3.513603286131911 Current Cell: [[ 1.47211989e+01 0.00000000e+00 0.00000000e+00] [-7.36059947e+00 1.27489321e+01 0.00000000e+00] [-7.51467077e-05 1.37176839e-04 2.34320202e+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 13:20:50 -1211.508224* 0.0246 FIRE: 4 13:20:50 -1211.508512* 0.0191 FIRE: 5 13:20:50 -1211.508732* 0.0130 FIRE: 6 13:20:50 -1211.508864* 0.0101 FIRE: 7 13:20:50 -1211.508921* 0.0100 FIRE: 8 13:20:50 -1211.508936* 0.0128 FIRE: 9 13:20:50 -1211.508943* 0.0125 FIRE: 10 13:20:50 -1211.508956* 0.0119 FIRE: 11 13:20:50 -1211.508973* 0.0111 FIRE: 12 13:20:50 -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: 179 Function evaluations: 395 Current VFE: 1.1208570338876598 Energy of Supercell: -1217.5000000050081 Unrelaxed Cell Volume: 4401.224950604198 Current Relaxed Cell Volume: 4397.648878857562 Current Relaxation Volume: 3.576071746636444 Current Cell: [[ 1.47214212e+01 0.00000000e+00 0.00000000e+00] [-7.36071042e+00 1.27491249e+01 0.00000000e+00] [-7.69812705e-05 1.36318209e-04 2.34309792e+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: 259 Function evaluations: 516 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:10 -1211.509143* 0.0007 FIRE: 1 13:21:10 -1211.509143* 0.0007 FIRE: 2 13:21:10 -1211.509143* 0.0006 FIRE: 3 13:21:10 -1211.509143* 0.0005 FIRE: 4 13:21:10 -1211.509144* 0.0004 FIRE: 5 13:21:10 -1211.509144* 0.0003 FIRE: 6 13:21:10 -1211.509144* 0.0002 FIRE: 7 13:21:10 -1211.509144* 0.0002 FIRE: 8 13:21:10 -1211.509144* 0.0003 FIRE: 9 13:21:10 -1211.509144* 0.0003 FIRE: 10 13:21:10 -1211.509144* 0.0002 FIRE: 11 13:21:10 -1211.509144* 0.0001 FIRE: 12 13:21:10 -1211.509144* 0.0001 FIRE: 13 13:21:10 -1211.509144* 0.0001 FIRE: 14 13:21:10 -1211.509144* 0.0001 FIRE: 15 13:21:10 -1211.509144* 0.0001 FIRE: 16 13:21:10 -1211.509144* 0.0001 FIRE: 17 13:21:10 -1211.509144* 0.0001 FIRE: 18 13:21:10 -1211.509144* 0.0000 FIRE: 19 13:21:10 -1211.509144* 0.0000 FIRE: 20 13:21:10 -1211.509144* 0.0000 Optimization terminated successfully. Current function value: 1.120856 Iterations: 304 Function evaluations: 618 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.12085564918425 Vacancy Formation Energy (unrelaxed): 1.8878183863610047 Unrelaxed Cell Volume: 4401.224950604198 Relaxed Cell Volume: 4397.648878857562 Relaxation Volume: 3.576071746636444 Relaxed Cell Vector: [14.721421435966189, -7.360710680135846, 12.749124474626628, -1.3059234263186284e-07, 6.168195656798703e-07, 23.430976041865534] Unrelaxed Cell Vector: [14.600000012666005, -7.300000006333002, 12.643970906221886, 0.0, 0.0, 23.8417001837731] Relaxed Cell: [[ 1.47214214e+01 0.00000000e+00 0.00000000e+00] [-7.36071068e+00 1.27491245e+01 0.00000000e+00] [-1.30592343e-07 6.16819566e-07 2.34309760e+01]] Unrelaxed Cell: [[14.60000001 0. 0. ] [-7.30000001 12.64397091 0. ] [ 0. 0. 23.84170018]] Supercell Size: 6 Unrelaxed Cell: [[17.52000002 0. 0. ] [-8.76000001 15.17276509 0. ] [ 0. 0. 28.61004022]] Unrelaxed Cell Vector: [17.52000001519921, -8.760000007599604, 15.172765087466264, 0.0, 0.0, 28.610040220527722] Unrelaxed Cell Energy: -2103.840000008638 Energy of Unrelaxed Cell With Vacancy: -2103.840000008638 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:23 -2097.082182* 0.4127 FIRE: 1 13:21:23 -2097.093354* 0.3875 FIRE: 2 13:21:23 -2097.112926* 0.3387 FIRE: 3 13:21:23 -2097.136137* 0.2701 FIRE: 4 13:21:23 -2097.157560* 0.1863 FIRE: 5 13:21:23 -2097.172623* 0.0937 FIRE: 6 13:21:23 -2097.179041* 0.0493 FIRE: 7 13:21:23 -2097.178060* 0.0783 FIRE: 8 13:21:23 -2097.178313* 0.0767 FIRE: 9 13:21:23 -2097.178800* 0.0736 FIRE: 10 13:21:23 -2097.179485* 0.0690 FIRE: 11 13:21:23 -2097.180316* 0.0630 FIRE: 12 13:21:23 -2097.181234* 0.0558 FIRE: 13 13:21:23 -2097.182171* 0.0474 FIRE: 14 13:21:23 -2097.183062* 0.0381 FIRE: 15 13:21:23 -2097.183923* 0.0269 FIRE: 16 13:21:23 -2097.184650* 0.0177 FIRE: 17 13:21:23 -2097.185128* 0.0153 FIRE: 18 13:21:23 -2097.185288* 0.0153 FIRE: 19 13:21:23 -2097.185296* 0.0152 FIRE: 20 13:21:23 -2097.185313* 0.0149 FIRE: 21 13:21:23 -2097.185337* 0.0145 FIRE: 22 13:21:23 -2097.185368* 0.0140 FIRE: 23 13:21:23 -2097.185404* 0.0134 FIRE: 24 13:21:23 -2097.185446* 0.0126 FIRE: 25 13:21:23 -2097.185490* 0.0118 FIRE: 26 13:21:23 -2097.185542* 0.0107 FIRE: 27 13:21:23 -2097.185600* 0.0095 FIRE: 28 13:21:23 -2097.185662* 0.0080 FIRE: 29 13:21:23 -2097.185727* 0.0063 FIRE: 30 13:21:23 -2097.185791* 0.0050 FIRE: 31 13:21:23 -2097.185852* 0.0048 FIRE: 32 13:21:23 -2097.185909* 0.0052 FIRE: 33 13:21:23 -2097.185964* 0.0057 FIRE: 34 13:21:23 -2097.186020* 0.0054 FIRE: 35 13:21:23 -2097.186077* 0.0045 FIRE: 36 13:21:23 -2097.186131* 0.0037 FIRE: 37 13:21:23 -2097.186170* 0.0029 FIRE: 38 13:21:23 -2097.186181* 0.0030 FIRE: 39 13:21:23 -2097.186182* 0.0029 FIRE: 40 13:21:23 -2097.186185* 0.0027 FIRE: 41 13:21:23 -2097.186189* 0.0025 FIRE: 42 13:21:23 -2097.186193* 0.0022 FIRE: 43 13:21:23 -2097.186199* 0.0018 FIRE: 44 13:21:23 -2097.186204* 0.0015 FIRE: 45 13:21:23 -2097.186210* 0.0016 FIRE: 46 13:21:23 -2097.186216* 0.0016 FIRE: 47 13:21:23 -2097.186222* 0.0015 FIRE: 48 13:21:23 -2097.186228* 0.0014 FIRE: 49 13:21:23 -2097.186234* 0.0011 FIRE: 50 13:21:23 -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: 212 Function evaluations: 441 Current VFE: 0.6316930060816048 Energy of Supercell: -2103.840000008638 Unrelaxed Cell Volume: 7605.31671464406 Current Relaxed Cell Volume: 7602.323643243193 Current Relaxation Volume: 2.9930714008669383 Current Cell: [[ 1.76682125e+01 0.00000000e+00 0.00000000e+00] [-8.83410608e+00 1.53011209e+01 0.00000000e+00] [ 1.36366110e-04 -8.07730802e-05 2.81209827e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:36 -2098.338307* 0.0336 FIRE: 1 13:21:36 -2098.338454* 0.0320 FIRE: 2 13:21:36 -2098.338712* 0.0288 FIRE: 3 13:21:36 -2098.339020* 0.0243 FIRE: 4 13:21:36 -2098.339310* 0.0187 FIRE: 5 13:21:36 -2098.339530* 0.0126 FIRE: 6 13:21:36 -2098.339659* 0.0103 FIRE: 7 13:21:36 -2098.339713* 0.0104 FIRE: 8 13:21:36 -2098.339729* 0.0132 FIRE: 9 13:21:37 -2098.339736* 0.0129 FIRE: 10 13:21:37 -2098.339750* 0.0124 FIRE: 11 13:21:37 -2098.339769* 0.0115 FIRE: 12 13:21:37 -2098.339792* 0.0104 FIRE: 13 13:21:37 -2098.339816* 0.0091 FIRE: 14 13:21:37 -2098.339840* 0.0076 FIRE: 15 13:21:37 -2098.339862* 0.0060 FIRE: 16 13:21:37 -2098.339882* 0.0041 FIRE: 17 13:21:37 -2098.339898* 0.0030 FIRE: 18 13:21:37 -2098.339908* 0.0027 FIRE: 19 13:21:37 -2098.339912* 0.0034 FIRE: 20 13:21:37 -2098.339915* 0.0038 FIRE: 21 13:21:37 -2098.339915* 0.0038 FIRE: 22 13:21:37 -2098.339917* 0.0036 FIRE: 23 13:21:37 -2098.339919* 0.0034 FIRE: 24 13:21:37 -2098.339922* 0.0032 FIRE: 25 13:21:37 -2098.339925* 0.0030 FIRE: 26 13:21:37 -2098.339929* 0.0028 FIRE: 27 13:21:37 -2098.339932* 0.0025 FIRE: 28 13:21:37 -2098.339936* 0.0022 FIRE: 29 13:21:37 -2098.339939* 0.0019 FIRE: 30 13:21:37 -2098.339943* 0.0015 FIRE: 31 13:21:37 -2098.339946* 0.0012 FIRE: 32 13:21:37 -2098.339948* 0.0014 FIRE: 33 13:21:37 -2098.339950* 0.0018 FIRE: 34 13:21:37 -2098.339953* 0.0021 FIRE: 35 13:21:37 -2098.339956* 0.0022 FIRE: 36 13:21:37 -2098.339959* 0.0020 FIRE: 37 13:21:37 -2098.339964* 0.0015 FIRE: 38 13:21:37 -2098.339967* 0.0007 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.630031 Iterations: 332 Function evaluations: 622 Current VFE: 0.6300308357567701 Energy of Supercell: -2103.840000008638 Unrelaxed Cell Volume: 7605.31671464406 Current Relaxed Cell Volume: 7602.266348309955 Current Relaxation Volume: 3.0503663341050924 Current Cell: [[ 1.76683767e+01 0.00000000e+00 0.00000000e+00] [-8.83418817e+00 1.53012629e+01 0.00000000e+00] [ 2.40355952e-05 -1.07496134e-04 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: 210 Function evaluations: 434 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:08 -2098.339969* 0.0007 FIRE: 1 13:22:08 -2098.339969* 0.0007 FIRE: 2 13:22:08 -2098.339970* 0.0006 FIRE: 3 13:22:08 -2098.339970* 0.0005 FIRE: 4 13:22:08 -2098.339970* 0.0004 FIRE: 5 13:22:08 -2098.339971* 0.0003 FIRE: 6 13:22:08 -2098.339971* 0.0003 FIRE: 7 13:22:08 -2098.339971* 0.0003 FIRE: 8 13:22:08 -2098.339971* 0.0003 FIRE: 9 13:22:08 -2098.339972* 0.0004 FIRE: 10 13:22:08 -2098.339972* 0.0004 FIRE: 11 13:22:08 -2098.339972* 0.0003 FIRE: 12 13:22:08 -2098.339972* 0.0002 FIRE: 13 13:22:08 -2098.339972* 0.0001 FIRE: 14 13:22:08 -2098.339972* 0.0001 FIRE: 15 13:22:08 -2098.339972* 0.0001 FIRE: 16 13:22:08 -2098.339972* 0.0001 FIRE: 17 13:22:08 -2098.339972* 0.0001 FIRE: 18 13:22:08 -2098.339972* 0.0001 FIRE: 19 13:22:08 -2098.339972* 0.0000 FIRE: 20 13:22:08 -2098.339972* 0.0000 Optimization terminated successfully. Current function value: 0.630028 Iterations: 321 Function evaluations: 656 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.6300276644187761 Vacancy Formation Energy (unrelaxed): 1.8878183863625964 Unrelaxed Cell Volume: 7605.31671464406 Relaxed Cell Volume: 7602.266348309955 Relaxation Volume: 3.0503663341050924 Relaxed Cell Vector: [17.66837559569186, -8.834187674303816, 15.301262075800459, 5.564873936746902e-07, -7.764595692949684e-07, 28.12025051150257] Unrelaxed Cell Vector: [17.52000001519921, -8.760000007599604, 15.172765087466264, 0.0, 0.0, 28.610040220527722] Relaxed Cell: [[ 1.76683756e+01 0.00000000e+00 0.00000000e+00] [-8.83418767e+00 1.53012621e+01 0.00000000e+00] [ 5.56487394e-07 -7.76459569e-07 2.81202505e+01]] Unrelaxed Cell: [[17.52000002 0. 0. ] [-8.76000001 15.17276509 0. ] [ 0. 0. 28.61004022]] Supercell Size: 7 Unrelaxed Cell: [[ 20.44000002 0. 0. ] [-10.22000001 17.70155927 0. ] [ 0. 0. 33.37838026]] Unrelaxed Cell Vector: [20.44000001773241, -10.220000008866204, 17.70155926871064, 0.0, 0.0, 33.37838025728234] Unrelaxed Cell Energy: -3340.8200000135926 Energy of Unrelaxed Cell With Vacancy: -3340.8200000135926 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:28 -3334.062182* 0.4127 FIRE: 1 13:22:28 -3334.073354* 0.3875 FIRE: 2 13:22:28 -3334.092926* 0.3387 FIRE: 3 13:22:28 -3334.116137* 0.2701 FIRE: 4 13:22:28 -3334.137560* 0.1863 FIRE: 5 13:22:28 -3334.152623* 0.0937 FIRE: 6 13:22:28 -3334.159045* 0.0494 FIRE: 7 13:22:28 -3334.158081* 0.0783 FIRE: 8 13:22:28 -3334.158337* 0.0767 FIRE: 9 13:22:28 -3334.158828* 0.0736 FIRE: 10 13:22:28 -3334.159520* 0.0690 FIRE: 11 13:22:28 -3334.160362* 0.0630 FIRE: 12 13:22:28 -3334.161294* 0.0558 FIRE: 13 13:22:28 -3334.162249* 0.0474 FIRE: 14 13:22:28 -3334.163163* 0.0381 FIRE: 15 13:22:28 -3334.164055* 0.0269 FIRE: 16 13:22:28 -3334.164824* 0.0180 FIRE: 17 13:22:28 -3334.165362* 0.0159 FIRE: 18 13:22:28 -3334.165601* 0.0152 FIRE: 19 13:22:28 -3334.165578* 0.0281 FIRE: 20 13:22:29 -3334.165597* 0.0278 FIRE: 21 13:22:29 -3334.165634* 0.0272 FIRE: 22 13:22:29 -3334.165687* 0.0262 FIRE: 23 13:22:29 -3334.165754* 0.0250 FIRE: 24 13:22:29 -3334.165831* 0.0235 FIRE: 25 13:22:29 -3334.165915* 0.0218 FIRE: 26 13:22:29 -3334.166002* 0.0198 FIRE: 27 13:22:29 -3334.166097* 0.0173 FIRE: 28 13:22:29 -3334.166196* 0.0144 FIRE: 29 13:22:29 -3334.166292* 0.0110 FIRE: 30 13:22:29 -3334.166376* 0.0072 FIRE: 31 13:22:29 -3334.166442* 0.0046 FIRE: 32 13:22:29 -3334.166489* 0.0060 FIRE: 33 13:22:29 -3334.166525* 0.0071 FIRE: 34 13:22:29 -3334.166562* 0.0082 FIRE: 35 13:22:29 -3334.166613* 0.0099 FIRE: 36 13:22:29 -3334.166679* 0.0102 FIRE: 37 13:22:29 -3334.166745* 0.0087 FIRE: 38 13:22:29 -3334.166785* 0.0054 FIRE: 39 13:22:29 -3334.166776* 0.0047 FIRE: 40 13:22:29 -3334.166779* 0.0045 FIRE: 41 13:22:29 -3334.166785* 0.0041 FIRE: 42 13:22:29 -3334.166793* 0.0036 FIRE: 43 13:22:29 -3334.166803* 0.0029 FIRE: 44 13:22:29 -3334.166812* 0.0021 FIRE: 45 13:22:29 -3334.166821* 0.0016 FIRE: 46 13:22:29 -3334.166829* 0.0016 FIRE: 47 13:22:29 -3334.166836* 0.0018 FIRE: 48 13:22:30 -3334.166842* 0.0018 FIRE: 49 13:22:30 -3334.166848* 0.0019 FIRE: 50 13:22:30 -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: 202 Function evaluations: 431 Current VFE: -0.052554891388808755 Energy of Supercell: -3340.8200000135926 Unrelaxed Cell Volume: 12076.961264457908 Current Relaxed Cell Volume: 12074.688271142764 Current Relaxation Volume: 2.272993315144049 Current Cell: [[ 2.06145600e+01 0.00000000e+00 0.00000000e+00] [-1.03072796e+01 1.78527337e+01 0.00000000e+00] [-9.78144803e-05 1.46302354e-04 3.28093125e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:44 -3336.002555* 0.0333 FIRE: 1 13:22:44 -3336.002702* 0.0317 FIRE: 2 13:22:44 -3336.002960* 0.0285 FIRE: 3 13:22:44 -3336.003267* 0.0240 FIRE: 4 13:22:44 -3336.003555* 0.0185 FIRE: 5 13:22:44 -3336.003772* 0.0123 FIRE: 6 13:22:44 -3336.003898* 0.0107 FIRE: 7 13:22:44 -3336.003950* 0.0106 FIRE: 8 13:22:44 -3336.003966* 0.0133 FIRE: 9 13:22:44 -3336.003973* 0.0130 FIRE: 10 13:22:44 -3336.003987* 0.0124 FIRE: 11 13:22:45 -3336.004006* 0.0116 FIRE: 12 13:22:45 -3336.004029* 0.0105 FIRE: 13 13:22:45 -3336.004054* 0.0091 FIRE: 14 13:22:45 -3336.004078* 0.0076 FIRE: 15 13:22:45 -3336.004101* 0.0060 FIRE: 16 13:22:45 -3336.004121* 0.0041 FIRE: 17 13:22:45 -3336.004137* 0.0029 FIRE: 18 13:22:45 -3336.004147* 0.0029 FIRE: 19 13:22:45 -3336.004153* 0.0036 FIRE: 20 13:22:45 -3336.004156* 0.0040 FIRE: 21 13:22:45 -3336.004161* 0.0047 FIRE: 22 13:22:45 -3336.004170* 0.0048 FIRE: 23 13:22:45 -3336.004183* 0.0041 FIRE: 24 13:22:45 -3336.004196* 0.0031 FIRE: 25 13:22:45 -3336.004205* 0.0032 FIRE: 26 13:22:45 -3336.004208* 0.0031 FIRE: 27 13:22:45 -3336.004209* 0.0029 FIRE: 28 13:22:45 -3336.004211* 0.0026 FIRE: 29 13:22:45 -3336.004213* 0.0022 FIRE: 30 13:22:45 -3336.004216* 0.0017 FIRE: 31 13:22:45 -3336.004218* 0.0011 FIRE: 32 13:22:45 -3336.004220* 0.0004 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.054221 Iterations: 211 Function evaluations: 431 Current VFE: -0.054221218402290106 Energy of Supercell: -3340.8200000135926 Unrelaxed Cell Volume: 12076.961264457908 Current Relaxed Cell Volume: 12074.636389936064 Current Relaxation Volume: 2.324874521844322 Current Cell: [[ 2.06146851e+01 0.00000000e+00 0.00000000e+00] [-1.03073446e+01 1.78528409e+01 0.00000000e+00] [-1.00210060e-04 1.46215961e-04 3.28087756e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:03 -3336.004221* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.054221 Iterations: 264 Function evaluations: 510 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:23 -3336.004221* 0.0005 FIRE: 1 13:23:23 -3336.004221* 0.0004 FIRE: 2 13:23:23 -3336.004222* 0.0004 FIRE: 3 13:23:23 -3336.004222* 0.0004 FIRE: 4 13:23:23 -3336.004223* 0.0003 FIRE: 5 13:23:23 -3336.004223* 0.0002 FIRE: 6 13:23:23 -3336.004224* 0.0002 FIRE: 7 13:23:23 -3336.004225* 0.0002 FIRE: 8 13:23:23 -3336.004225* 0.0002 FIRE: 9 13:23:23 -3336.004226* 0.0002 FIRE: 10 13:23:23 -3336.004226* 0.0002 FIRE: 11 13:23:23 -3336.004226* 0.0002 FIRE: 12 13:23:23 -3336.004226* 0.0002 FIRE: 13 13:23:23 -3336.004226* 0.0002 FIRE: 14 13:23:23 -3336.004226* 0.0002 FIRE: 15 13:23:23 -3336.004226* 0.0001 FIRE: 16 13:23:23 -3336.004226* 0.0001 FIRE: 17 13:23:23 -3336.004226* 0.0001 FIRE: 18 13:23:23 -3336.004226* 0.0001 FIRE: 19 13:23:23 -3336.004226* 0.0001 FIRE: 20 13:23:23 -3336.004226* 0.0001 Optimization terminated successfully. Current function value: -0.054226 Iterations: 327 Function evaluations: 659 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -0.05422644767259044 Vacancy Formation Energy (unrelaxed): 1.8878183863616869 Unrelaxed Cell Volume: 12076.961264457908 Relaxed Cell Volume: 12074.636389936064 Relaxation Volume: 2.324874521844322 Relaxed Cell Vector: [20.614682418240672, -10.307341015757729, 17.8528386870275, 5.084358837544812e-07, -6.352517859750774e-07, 32.80877971090767] Unrelaxed Cell Vector: [20.44000001773241, -10.220000008866204, 17.70155926871064, 0.0, 0.0, 33.37838025728234] Relaxed Cell: [[ 2.06146824e+01 0.00000000e+00 0.00000000e+00] [-1.03073410e+01 1.78528387e+01 0.00000000e+00] [ 5.08435884e-07 -6.35251786e-07 3.28087797e+01]] Unrelaxed Cell: [[ 20.44000002 0. 0. ] [-10.22000001 17.70155927 0. ] [ 0. 0. 33.37838026]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8878183863610047, 1.8878183863625964, 1.8878183863616869] Formation Energy By Size: [1.12085564918425, 0.6300276644187761, -0.05422644767259044] Relaxation Volume By Size: [3.576071746636444, 3.0503663341050924, 2.324874521844322] [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, -4.72280357e-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: [1.12085565 0.63002766] Fitting Results: (array([-4.41866004e-02, 1.45630281e+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: [3.57607175 3.05036633] Fitting Results: (array([ 2.32824351, 155.97852899]), 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, 5.30515322e-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: [ 0.63002766 -0.05422645] Fitting Results: (array([ -1.21799722, 399.17337525]), 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: [3.05036633 2.32487452] Fitting Results: (array([ 1.09096719, 423.23021564]), 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, -1.81155402e-10]), array([8.36008002e-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: [ 1.12085565 0.63002766 -0.05422645] Fitting Results: (array([ -0.57040305, 219.22471198]), 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: [3.57607175 3.05036633 2.32487452] Fitting Results: (array([ 1.77357554, 233.5520706 ]), array([0.05937692]), 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, 5.90889697e-09, -2.59619778e-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: [ 1.12085565 0.63002766 -0.05422645] Fitting Results: (array([-2.44860513e+00, 1.75899511e+03, -6.56406259e+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: [3.57607175 3.05036633 2.32487452] Fitting Results: (array([-2.06177349e-01, 1.85657493e+03, -6.91896896e+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, 2.98401754e-09, -6.08615323e-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: [ 1.12085565 0.63002766 -0.05422645] Fitting Results: (array([-2.11093022e+00, 1.01948706e+03, -1.53878457e+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: [3.57607175 3.05036633 2.32487452] Fitting Results: (array([ 1.49755001e-01, 1.07708308e+03, -1.62198372e+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, 2.01865935e-09, -1.97226145e-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: [ 1.12085565 0.63002766 -0.05422645] Fitting Results: (array([-1.89105377e+00, 7.75411986e+02, -4.98654136e+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: [3.57607175 3.05036633 2.32487452] Fitting Results: (array([ 3.81519752e-01, 8.19811332e+02, -5.25615416e+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: [[1.887818386364783, 1.88781838636014], [1.8878183863627018], [1.8878183863552722], [1.8878183863566083], [1.887818386357479]] Formation Energy Fits By Size: [[-0.04418660036896222, -1.2179972209933396], [-0.570403051339328], [-2.4486051297124423], [-2.1109302192176806], [-1.8910537695164882]] Relaxation Volume Fits By Size: [[2.328243514693896, 1.090967187605531], [1.7735755416236183], [-0.20617734885807384], [0.14975500144270396], [0.38151975234844554]] [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" 1.88781838636014 "source-unit" "eV" "source-std-uncert-value" 5.229270300335421e-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" 2.920000002533201 "source-unit" "angstrom" } "host-b" { "source-value" 2.920000002533201 "source-unit" "angstrom" } "host-c" { "source-value" 4.76834003675462 "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" 4.87000000002012 "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" 2.920000002533201 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.920000002533201 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.76834003675462 "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" -1.2179972209933396 "source-unit" "eV" "source-std-uncert-value" 1.230607908730213 } "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" 2.920000002533201 "source-unit" "angstrom" } "host-b" { "source-value" 2.920000002533201 "source-unit" "angstrom" } "host-c" { "source-value" 4.76834003675462 "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" 4.87000000002012 "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" 2.920000002533201 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.920000002533201 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.76834003675462 "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" 1.090967187605531 "source-unit" "angstrom^3" "source-std-uncert-value" 1.2971454203891701 } "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" 2.920000002533201 "source-unit" "angstrom" } "host-b" { "source-value" 2.920000002533201 "source-unit" "angstrom" } "host-c" { "source-value" 4.76834003675462 "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" ] } } ]