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_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 [2.919999986886982, 4.768340011204451] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.59999993 0. 0. ] [-7.29999997 12.64397084 0. ] [ 0. 0. 23.84170006]] Unrelaxed Cell Vector: [14.59999993443491, -7.299999967217455, 12.64397083847177, 0.0, 0.0, 23.841700056022255] Unrelaxed Cell Energy: -1217.50000000649 Energy of Unrelaxed Cell With Vacancy: -1217.50000000649 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:48 -1210.742182* 0.4127 FIRE: 1 13:19:48 -1210.753354* 0.3875 FIRE: 2 13:19:48 -1210.772925* 0.3387 FIRE: 3 13:19:48 -1210.796130* 0.2701 FIRE: 4 13:19:48 -1210.817541* 0.1863 FIRE: 5 13:19:48 -1210.832574* 0.0937 FIRE: 6 13:19:48 -1210.838903* 0.0493 FIRE: 7 13:19:48 -1210.837702* 0.0784 FIRE: 8 13:19:48 -1210.837941* 0.0769 FIRE: 9 13:19:48 -1210.838399* 0.0738 FIRE: 10 13:19:48 -1210.839042* 0.0693 FIRE: 11 13:19:48 -1210.839820* 0.0634 FIRE: 12 13:19:48 -1210.840673* 0.0563 FIRE: 13 13:19:48 -1210.841536* 0.0480 FIRE: 14 13:19:48 -1210.842348* 0.0388 FIRE: 15 13:19:48 -1210.843114* 0.0277 FIRE: 16 13:19:48 -1210.843735* 0.0149 FIRE: 17 13:19:48 -1210.844098* 0.0118 FIRE: 18 13:19:48 -1210.844145* 0.0140 FIRE: 19 13:19:48 -1210.844153* 0.0138 FIRE: 20 13:19:48 -1210.844168* 0.0135 FIRE: 21 13:19:48 -1210.844189* 0.0131 FIRE: 22 13:19:48 -1210.844216* 0.0126 FIRE: 23 13:19:48 -1210.844248* 0.0119 FIRE: 24 13:19:48 -1210.844284* 0.0112 FIRE: 25 13:19:48 -1210.844323* 0.0103 FIRE: 26 13:19:48 -1210.844366* 0.0092 FIRE: 27 13:19:49 -1210.844414* 0.0079 FIRE: 28 13:19:49 -1210.844464* 0.0064 FIRE: 29 13:19:49 -1210.844513* 0.0056 FIRE: 30 13:19:49 -1210.844559* 0.0051 FIRE: 31 13:19:49 -1210.844600* 0.0048 FIRE: 32 13:19:49 -1210.844636* 0.0052 FIRE: 33 13:19:49 -1210.844671* 0.0053 FIRE: 34 13:19:49 -1210.844711* 0.0051 FIRE: 35 13:19:49 -1210.844757* 0.0048 FIRE: 36 13:19:49 -1210.844807* 0.0042 FIRE: 37 13:19:49 -1210.844847* 0.0030 FIRE: 38 13:19:49 -1210.844859* 0.0024 FIRE: 39 13:19:49 -1210.844860* 0.0023 FIRE: 40 13:19:49 -1210.844861* 0.0022 FIRE: 41 13:19:49 -1210.844862* 0.0019 FIRE: 42 13:19:49 -1210.844864* 0.0016 FIRE: 43 13:19:49 -1210.844865* 0.0013 FIRE: 44 13:19:49 -1210.844866* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.122475 Iterations: 210 Function evaluations: 444 Current VFE: 1.1224754765487432 Energy of Supercell: -1217.50000000649 Unrelaxed Cell Volume: 4401.224879855019 Current Relaxed Cell Volume: 4397.711455746889 Current Relaxation Volume: 3.513424108129584 Current Cell: [[ 1.47211988e+01 0.00000000e+00 0.00000000e+00] [-7.36059916e+00 1.27489323e+01 0.00000000e+00] [ 1.37178445e-04 -7.51501690e-05 2.34320204e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:59 -1211.507525* 0.0341 FIRE: 1 13:19:59 -1211.507668* 0.0324 FIRE: 2 13:19:59 -1211.507921* 0.0292 FIRE: 3 13:19:59 -1211.508224* 0.0246 FIRE: 4 13:19:59 -1211.508512* 0.0191 FIRE: 5 13:19:59 -1211.508732* 0.0130 FIRE: 6 13:19:59 -1211.508864* 0.0101 FIRE: 7 13:19:59 -1211.508921* 0.0100 FIRE: 8 13:19:59 -1211.508936* 0.0128 FIRE: 9 13:19:59 -1211.508943* 0.0125 FIRE: 10 13:19:59 -1211.508956* 0.0119 FIRE: 11 13:19:59 -1211.508973* 0.0111 FIRE: 12 13:19:59 -1211.508994* 0.0100 FIRE: 13 13:19:59 -1211.509017* 0.0088 FIRE: 14 13:19:59 -1211.509039* 0.0073 FIRE: 15 13:20:00 -1211.509059* 0.0058 FIRE: 16 13:20:00 -1211.509077* 0.0039 FIRE: 17 13:20:00 -1211.509091* 0.0031 FIRE: 18 13:20:00 -1211.509099* 0.0027 FIRE: 19 13:20:00 -1211.509102* 0.0031 FIRE: 20 13:20:00 -1211.509103* 0.0030 FIRE: 21 13:20:00 -1211.509104* 0.0029 FIRE: 22 13:20:00 -1211.509105* 0.0028 FIRE: 23 13:20:00 -1211.509106* 0.0026 FIRE: 24 13:20:00 -1211.509108* 0.0024 FIRE: 25 13:20:00 -1211.509110* 0.0022 FIRE: 26 13:20:00 -1211.509112* 0.0020 FIRE: 27 13:20:00 -1211.509115* 0.0019 FIRE: 28 13:20:00 -1211.509117* 0.0017 FIRE: 29 13:20:00 -1211.509120* 0.0015 FIRE: 30 13:20:00 -1211.509122* 0.0014 FIRE: 31 13:20:00 -1211.509125* 0.0014 FIRE: 32 13:20:00 -1211.509127* 0.0014 FIRE: 33 13:20:00 -1211.509129* 0.0015 FIRE: 34 13:20:00 -1211.509131* 0.0016 FIRE: 35 13:20:00 -1211.509134* 0.0015 FIRE: 36 13:20:00 -1211.509137* 0.0012 FIRE: 37 13:20:00 -1211.509139* 0.0007 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.120857 Iterations: 168 Function evaluations: 385 Current VFE: 1.120857017105891 Energy of Supercell: -1217.50000000649 Unrelaxed Cell Volume: 4401.224879855019 Current Relaxed Cell Volume: 4397.648922987353 Current Relaxation Volume: 3.575956867665809 Current Cell: [[ 1.47214213e+01 0.00000000e+00 0.00000000e+00] [-7.36071071e+00 1.27491249e+01 0.00000000e+00] [ 1.36326026e-04 -7.69772951e-05 2.34309792e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:03 -1211.509143* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.120857 Iterations: 278 Function evaluations: 525 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:06 -1211.509143* 0.0007 FIRE: 1 13:20:06 -1211.509143* 0.0007 FIRE: 2 13:20:06 -1211.509143* 0.0006 FIRE: 3 13:20:06 -1211.509143* 0.0005 FIRE: 4 13:20:06 -1211.509144* 0.0004 FIRE: 5 13:20:06 -1211.509144* 0.0003 FIRE: 6 13:20:06 -1211.509144* 0.0002 FIRE: 7 13:20:06 -1211.509144* 0.0002 FIRE: 8 13:20:06 -1211.509144* 0.0003 FIRE: 9 13:20:06 -1211.509144* 0.0003 FIRE: 10 13:20:06 -1211.509144* 0.0002 FIRE: 11 13:20:06 -1211.509144* 0.0001 FIRE: 12 13:20:06 -1211.509144* 0.0001 FIRE: 13 13:20:06 -1211.509144* 0.0001 FIRE: 14 13:20:06 -1211.509144* 0.0001 FIRE: 15 13:20:06 -1211.509144* 0.0001 FIRE: 16 13:20:06 -1211.509144* 0.0001 FIRE: 17 13:20:06 -1211.509144* 0.0001 FIRE: 18 13:20:06 -1211.509144* 0.0000 FIRE: 19 13:20:06 -1211.509144* 0.0000 FIRE: 20 13:20:06 -1211.509144* 0.0000 Optimization terminated successfully. Current function value: 1.120856 Iterations: 302 Function evaluations: 607 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.1208556324245365 Vacancy Formation Energy (unrelaxed): 1.8878183383519627 Unrelaxed Cell Volume: 4401.224879855019 Relaxed Cell Volume: 4397.648922987353 Relaxation Volume: 3.575956867665809 Relaxed Cell Vector: [14.721421459025544, -7.360710825694428, 12.74912476475265, 3.7869128992221647e-07, 1.8743749010269634e-08, 23.430975766323044] Unrelaxed Cell Vector: [14.59999993443491, -7.299999967217455, 12.64397083847177, 0.0, 0.0, 23.841700056022255] Relaxed Cell: [[ 1.47214215e+01 0.00000000e+00 0.00000000e+00] [-7.36071083e+00 1.27491248e+01 0.00000000e+00] [ 3.78691290e-07 1.87437490e-08 2.34309758e+01]] Unrelaxed Cell: [[14.59999993 0. 0. ] [-7.29999997 12.64397084 0. ] [ 0. 0. 23.84170006]] Supercell Size: 6 Unrelaxed Cell: [[17.51999992 0. 0. ] [-8.75999996 15.17276501 0. ] [ 0. 0. 28.61004007]] Unrelaxed Cell Vector: [17.519999921321894, -8.759999960660947, 15.172765006166124, 0.0, 0.0, 28.610040067226706] Unrelaxed Cell Energy: -2103.8400000111633 Energy of Unrelaxed Cell With Vacancy: -2103.8400000111633 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:19 -2097.082182* 0.4127 FIRE: 1 13:20:19 -2097.093354* 0.3875 FIRE: 2 13:20:19 -2097.112926* 0.3387 FIRE: 3 13:20:19 -2097.136137* 0.2701 FIRE: 4 13:20:19 -2097.157560* 0.1863 FIRE: 5 13:20:19 -2097.172623* 0.0937 FIRE: 6 13:20:19 -2097.179041* 0.0493 FIRE: 7 13:20:19 -2097.178060* 0.0783 FIRE: 8 13:20:19 -2097.178313* 0.0767 FIRE: 9 13:20:19 -2097.178800* 0.0736 FIRE: 10 13:20:19 -2097.179485* 0.0690 FIRE: 11 13:20:19 -2097.180316* 0.0630 FIRE: 12 13:20:19 -2097.181234* 0.0558 FIRE: 13 13:20:19 -2097.182171* 0.0474 FIRE: 14 13:20:19 -2097.183062* 0.0381 FIRE: 15 13:20:19 -2097.183923* 0.0269 FIRE: 16 13:20:19 -2097.184650* 0.0177 FIRE: 17 13:20:19 -2097.185128* 0.0153 FIRE: 18 13:20:19 -2097.185288* 0.0153 FIRE: 19 13:20:20 -2097.185296* 0.0152 FIRE: 20 13:20:20 -2097.185313* 0.0149 FIRE: 21 13:20:20 -2097.185337* 0.0145 FIRE: 22 13:20:20 -2097.185368* 0.0140 FIRE: 23 13:20:20 -2097.185404* 0.0134 FIRE: 24 13:20:20 -2097.185446* 0.0126 FIRE: 25 13:20:20 -2097.185490* 0.0118 FIRE: 26 13:20:20 -2097.185542* 0.0107 FIRE: 27 13:20:20 -2097.185600* 0.0095 FIRE: 28 13:20:20 -2097.185662* 0.0080 FIRE: 29 13:20:20 -2097.185727* 0.0063 FIRE: 30 13:20:20 -2097.185791* 0.0050 FIRE: 31 13:20:20 -2097.185852* 0.0048 FIRE: 32 13:20:20 -2097.185909* 0.0052 FIRE: 33 13:20:20 -2097.185964* 0.0057 FIRE: 34 13:20:20 -2097.186020* 0.0054 FIRE: 35 13:20:20 -2097.186077* 0.0045 FIRE: 36 13:20:20 -2097.186131* 0.0037 FIRE: 37 13:20:20 -2097.186170* 0.0029 FIRE: 38 13:20:20 -2097.186181* 0.0030 FIRE: 39 13:20:20 -2097.186182* 0.0029 FIRE: 40 13:20:20 -2097.186185* 0.0027 FIRE: 41 13:20:20 -2097.186189* 0.0025 FIRE: 42 13:20:20 -2097.186194* 0.0022 FIRE: 43 13:20:20 -2097.186199* 0.0018 FIRE: 44 13:20:20 -2097.186204* 0.0015 FIRE: 45 13:20:20 -2097.186210* 0.0016 FIRE: 46 13:20:20 -2097.186216* 0.0016 FIRE: 47 13:20:20 -2097.186222* 0.0015 FIRE: 48 13:20:20 -2097.186228* 0.0014 FIRE: 49 13:20:20 -2097.186234* 0.0011 FIRE: 50 13:20:21 -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: 201 Function evaluations: 434 Current VFE: 0.6316929592280758 Energy of Supercell: -2103.8400000111633 Unrelaxed Cell Volume: 7605.316592389479 Current Relaxed Cell Volume: 7602.324113742826 Current Relaxation Volume: 2.9924786466535807 Current Cell: [[ 1.76682131e+01 0.00000000e+00 0.00000000e+00] [-8.83410651e+00 1.53011215e+01 0.00000000e+00] [ 1.36387738e-04 -8.07939345e-05 2.81209825e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:32 -2098.338307* 0.0336 FIRE: 1 13:20:32 -2098.338454* 0.0320 FIRE: 2 13:20:32 -2098.338712* 0.0288 FIRE: 3 13:20:32 -2098.339020* 0.0243 FIRE: 4 13:20:32 -2098.339310* 0.0187 FIRE: 5 13:20:32 -2098.339530* 0.0126 FIRE: 6 13:20:32 -2098.339659* 0.0103 FIRE: 7 13:20:32 -2098.339713* 0.0104 FIRE: 8 13:20:32 -2098.339729* 0.0132 FIRE: 9 13:20:32 -2098.339736* 0.0129 FIRE: 10 13:20:32 -2098.339750* 0.0124 FIRE: 11 13:20:32 -2098.339769* 0.0115 FIRE: 12 13:20:32 -2098.339792* 0.0104 FIRE: 13 13:20:32 -2098.339816* 0.0091 FIRE: 14 13:20:32 -2098.339840* 0.0076 FIRE: 15 13:20:32 -2098.339862* 0.0060 FIRE: 16 13:20:32 -2098.339882* 0.0041 FIRE: 17 13:20:32 -2098.339898* 0.0030 FIRE: 18 13:20:32 -2098.339908* 0.0027 FIRE: 19 13:20:32 -2098.339912* 0.0034 FIRE: 20 13:20:32 -2098.339915* 0.0038 FIRE: 21 13:20:32 -2098.339916* 0.0038 FIRE: 22 13:20:32 -2098.339917* 0.0036 FIRE: 23 13:20:32 -2098.339919* 0.0034 FIRE: 24 13:20:32 -2098.339922* 0.0032 FIRE: 25 13:20:32 -2098.339925* 0.0030 FIRE: 26 13:20:32 -2098.339929* 0.0028 FIRE: 27 13:20:32 -2098.339932* 0.0025 FIRE: 28 13:20:32 -2098.339936* 0.0022 FIRE: 29 13:20:32 -2098.339940* 0.0019 FIRE: 30 13:20:32 -2098.339943* 0.0015 FIRE: 31 13:20:32 -2098.339946* 0.0012 FIRE: 32 13:20:32 -2098.339948* 0.0014 FIRE: 33 13:20:32 -2098.339950* 0.0018 FIRE: 34 13:20:32 -2098.339953* 0.0021 FIRE: 35 13:20:32 -2098.339956* 0.0022 FIRE: 36 13:20:32 -2098.339959* 0.0020 FIRE: 37 13:20:33 -2098.339964* 0.0015 FIRE: 38 13:20:33 -2098.339967* 0.0007 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.630031 Iterations: 341 Function evaluations: 633 Current VFE: 0.6300307903261455 Energy of Supercell: -2103.8400000111633 Unrelaxed Cell Volume: 7605.316592389479 Current Relaxed Cell Volume: 7602.266598462125 Current Relaxation Volume: 3.0499939273540804 Current Cell: [[ 1.76683766e+01 0.00000000e+00 0.00000000e+00] [-8.83418840e+00 1.53012631e+01 0.00000000e+00] [ 2.82964895e-05 -1.10362539e-04 2.81202492e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:06 -2098.339969* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.630031 Iterations: 332 Function evaluations: 615 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:37 -2098.339969* 0.0007 FIRE: 1 13:21:37 -2098.339969* 0.0007 FIRE: 2 13:21:37 -2098.339970* 0.0006 FIRE: 3 13:21:38 -2098.339970* 0.0005 FIRE: 4 13:21:38 -2098.339970* 0.0004 FIRE: 5 13:21:38 -2098.339971* 0.0003 FIRE: 6 13:21:38 -2098.339971* 0.0003 FIRE: 7 13:21:38 -2098.339971* 0.0003 FIRE: 8 13:21:38 -2098.339971* 0.0003 FIRE: 9 13:21:38 -2098.339972* 0.0004 FIRE: 10 13:21:38 -2098.339972* 0.0004 FIRE: 11 13:21:38 -2098.339972* 0.0003 FIRE: 12 13:21:38 -2098.339972* 0.0002 FIRE: 13 13:21:38 -2098.339972* 0.0001 FIRE: 14 13:21:38 -2098.339972* 0.0001 FIRE: 15 13:21:38 -2098.339972* 0.0001 FIRE: 16 13:21:38 -2098.339972* 0.0001 FIRE: 17 13:21:38 -2098.339972* 0.0001 FIRE: 18 13:21:38 -2098.339972* 0.0001 FIRE: 19 13:21:38 -2098.339972* 0.0000 FIRE: 20 13:21:38 -2098.339972* 0.0000 Optimization terminated successfully. Current function value: 0.630028 Iterations: 365 Function evaluations: 703 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.6300276179617867 Vacancy Formation Energy (unrelaxed): 1.887818338350371 Unrelaxed Cell Volume: 7605.316592389479 Relaxed Cell Volume: 7602.266598462125 Relaxation Volume: 3.0499939273540804 Relaxed Cell Vector: [17.668375383777047, -8.834187505730734, 15.30126217700822, 1.6376002779622703e-07, 8.605185972533841e-07, 28.120251267701093] Unrelaxed Cell Vector: [17.519999921321894, -8.759999960660947, 15.172765006166124, 0.0, 0.0, 28.610040067226706] Relaxed Cell: [[ 1.76683754e+01 0.00000000e+00 0.00000000e+00] [-8.83418751e+00 1.53012622e+01 0.00000000e+00] [ 1.63760028e-07 8.60518597e-07 2.81202513e+01]] Unrelaxed Cell: [[17.51999992 0. 0. ] [-8.75999996 15.17276501 0. ] [ 0. 0. 28.61004007]] Supercell Size: 7 Unrelaxed Cell: [[ 20.43999991 0. 0. ] [-10.21999995 17.70155917 0. ] [ 0. 0. 33.37838008]] Unrelaxed Cell Vector: [20.439999908208875, -10.219999954104438, 17.701559173860478, 0.0, 0.0, 33.37838007843116] Unrelaxed Cell Energy: -3340.820000017813 Energy of Unrelaxed Cell With Vacancy: -3340.820000017813 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:57 -3334.062182* 0.4127 FIRE: 1 13:21:57 -3334.073354* 0.3875 FIRE: 2 13:21:57 -3334.092926* 0.3387 FIRE: 3 13:21:57 -3334.116137* 0.2701 FIRE: 4 13:21:57 -3334.137560* 0.1863 FIRE: 5 13:21:57 -3334.152623* 0.0937 FIRE: 6 13:21:57 -3334.159045* 0.0494 FIRE: 7 13:21:57 -3334.158081* 0.0783 FIRE: 8 13:21:57 -3334.158337* 0.0767 FIRE: 9 13:21:57 -3334.158828* 0.0736 FIRE: 10 13:21:57 -3334.159520* 0.0690 FIRE: 11 13:21:57 -3334.160362* 0.0630 FIRE: 12 13:21:57 -3334.161294* 0.0558 FIRE: 13 13:21:57 -3334.162249* 0.0474 FIRE: 14 13:21:57 -3334.163163* 0.0381 FIRE: 15 13:21:57 -3334.164055* 0.0269 FIRE: 16 13:21:57 -3334.164825* 0.0180 FIRE: 17 13:21:57 -3334.165362* 0.0159 FIRE: 18 13:21:57 -3334.165601* 0.0152 FIRE: 19 13:21:57 -3334.165579* 0.0281 FIRE: 20 13:21:57 -3334.165597* 0.0278 FIRE: 21 13:21:57 -3334.165634* 0.0272 FIRE: 22 13:21:57 -3334.165687* 0.0262 FIRE: 23 13:21:57 -3334.165754* 0.0250 FIRE: 24 13:21:57 -3334.165831* 0.0235 FIRE: 25 13:21:57 -3334.165915* 0.0218 FIRE: 26 13:21:57 -3334.166002* 0.0198 FIRE: 27 13:21:58 -3334.166097* 0.0173 FIRE: 28 13:21:58 -3334.166196* 0.0144 FIRE: 29 13:21:58 -3334.166292* 0.0110 FIRE: 30 13:21:58 -3334.166376* 0.0072 FIRE: 31 13:21:58 -3334.166443* 0.0046 FIRE: 32 13:21:58 -3334.166490* 0.0060 FIRE: 33 13:21:58 -3334.166525* 0.0071 FIRE: 34 13:21:58 -3334.166562* 0.0082 FIRE: 35 13:21:58 -3334.166613* 0.0099 FIRE: 36 13:21:58 -3334.166679* 0.0102 FIRE: 37 13:21:58 -3334.166746* 0.0087 FIRE: 38 13:21:58 -3334.166785* 0.0054 FIRE: 39 13:21:58 -3334.166776* 0.0047 FIRE: 40 13:21:58 -3334.166779* 0.0045 FIRE: 41 13:21:58 -3334.166785* 0.0041 FIRE: 42 13:21:58 -3334.166794* 0.0036 FIRE: 43 13:21:58 -3334.166803* 0.0029 FIRE: 44 13:21:58 -3334.166813* 0.0021 FIRE: 45 13:21:58 -3334.166821* 0.0016 FIRE: 46 13:21:58 -3334.166829* 0.0016 FIRE: 47 13:21:58 -3334.166836* 0.0018 FIRE: 48 13:21:58 -3334.166842* 0.0018 FIRE: 49 13:21:58 -3334.166848* 0.0019 FIRE: 50 13:21:59 -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: 206 Function evaluations: 435 Current VFE: -0.0525549871927069 Energy of Supercell: -3340.820000017813 Unrelaxed Cell Volume: 12076.961070322184 Current Relaxed Cell Volume: 12074.688721540135 Current Relaxation Volume: 2.2723487820494483 Current Cell: [[ 2.06145611e+01 0.00000000e+00 0.00000000e+00] [-1.03072805e+01 1.78527337e+01 0.00000000e+00] [-9.78174166e-05 1.46304619e-04 3.28093121e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:07 -3336.002555* 0.0333 FIRE: 1 13:22:07 -3336.002702* 0.0317 FIRE: 2 13:22:07 -3336.002960* 0.0285 FIRE: 3 13:22:07 -3336.003267* 0.0240 FIRE: 4 13:22:07 -3336.003555* 0.0185 FIRE: 5 13:22:07 -3336.003772* 0.0123 FIRE: 6 13:22:07 -3336.003898* 0.0107 FIRE: 7 13:22:07 -3336.003950* 0.0106 FIRE: 8 13:22:08 -3336.003966* 0.0133 FIRE: 9 13:22:08 -3336.003973* 0.0130 FIRE: 10 13:22:08 -3336.003987* 0.0124 FIRE: 11 13:22:08 -3336.004006* 0.0116 FIRE: 12 13:22:08 -3336.004029* 0.0105 FIRE: 13 13:22:08 -3336.004054* 0.0091 FIRE: 14 13:22:08 -3336.004078* 0.0076 FIRE: 15 13:22:08 -3336.004101* 0.0060 FIRE: 16 13:22:08 -3336.004121* 0.0041 FIRE: 17 13:22:08 -3336.004137* 0.0029 FIRE: 18 13:22:08 -3336.004147* 0.0029 FIRE: 19 13:22:08 -3336.004153* 0.0036 FIRE: 20 13:22:08 -3336.004156* 0.0040 FIRE: 21 13:22:08 -3336.004161* 0.0047 FIRE: 22 13:22:08 -3336.004170* 0.0048 FIRE: 23 13:22:08 -3336.004183* 0.0041 FIRE: 24 13:22:08 -3336.004196* 0.0031 FIRE: 25 13:22:08 -3336.004205* 0.0032 FIRE: 26 13:22:08 -3336.004208* 0.0031 FIRE: 27 13:22:08 -3336.004209* 0.0029 FIRE: 28 13:22:08 -3336.004211* 0.0026 FIRE: 29 13:22:08 -3336.004214* 0.0022 FIRE: 30 13:22:08 -3336.004216* 0.0017 FIRE: 31 13:22:08 -3336.004218* 0.0011 FIRE: 32 13:22:09 -3336.004220* 0.0004 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.054221 Iterations: 179 Function evaluations: 392 Current VFE: -0.054221313689140516 Energy of Supercell: -3340.820000017813 Unrelaxed Cell Volume: 12076.961070322184 Current Relaxed Cell Volume: 12074.63640976543 Current Relaxation Volume: 2.3246605567546794 Current Cell: [[ 2.06146851e+01 0.00000000e+00 0.00000000e+00] [-1.03073436e+01 1.78528405e+01 0.00000000e+00] [-1.00002376e-04 1.46398237e-04 3.28087762e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:33 -3336.004221* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.054221 Iterations: 277 Function evaluations: 528 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:07 -3336.004221* 0.0005 FIRE: 1 13:23:07 -3336.004222* 0.0004 FIRE: 2 13:23:07 -3336.004222* 0.0004 FIRE: 3 13:23:07 -3336.004222* 0.0004 FIRE: 4 13:23:07 -3336.004223* 0.0003 FIRE: 5 13:23:07 -3336.004224* 0.0002 FIRE: 6 13:23:07 -3336.004224* 0.0002 FIRE: 7 13:23:07 -3336.004225* 0.0002 FIRE: 8 13:23:07 -3336.004225* 0.0002 FIRE: 9 13:23:08 -3336.004226* 0.0002 FIRE: 10 13:23:08 -3336.004226* 0.0002 FIRE: 11 13:23:08 -3336.004226* 0.0002 FIRE: 12 13:23:08 -3336.004226* 0.0002 FIRE: 13 13:23:08 -3336.004226* 0.0002 FIRE: 14 13:23:08 -3336.004226* 0.0002 FIRE: 15 13:23:08 -3336.004226* 0.0001 FIRE: 16 13:23:08 -3336.004226* 0.0001 FIRE: 17 13:23:08 -3336.004226* 0.0001 FIRE: 18 13:23:08 -3336.004226* 0.0001 FIRE: 19 13:23:08 -3336.004227* 0.0001 FIRE: 20 13:23:08 -3336.004227* 0.0001 Optimization terminated successfully. Current function value: -0.054227 Iterations: 330 Function evaluations: 643 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -0.05422654289759521 Vacancy Formation Energy (unrelaxed): 1.88781833835219 Unrelaxed Cell Volume: 12076.961070322184 Relaxed Cell Volume: 12074.63640976543 Relaxation Volume: 2.3246605567546794 Relaxed Cell Vector: [20.614681813151442, -10.307340791592495, 17.852839012718874, 2.7765102230308544e-07, -3.78060353403642e-07, 32.808780944149824] Unrelaxed Cell Vector: [20.439999908208875, -10.219999954104438, 17.701559173860478, 0.0, 0.0, 33.37838007843116] Relaxed Cell: [[ 2.06146818e+01 0.00000000e+00 0.00000000e+00] [-1.03073408e+01 1.78528390e+01 0.00000000e+00] [ 2.77651022e-07 -3.78060353e-07 3.28087809e+01]] Unrelaxed Cell: [[ 20.43999991 0. 0. ] [-10.21999995 17.70155917 0. ] [ 0. 0. 33.37838008]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8878183383519627, 1.887818338350371, 1.88781833835219] Formation Energy By Size: [1.1208556324245365, 0.6300276179617867, -0.05422654289759521] Relaxation Volume By Size: [3.575956867665809, 3.0499939273540804, 2.3246605567546794] [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: [1.88781834 1.88781834] Fitting Results: (array([1.88781834e+00, 4.72187191e-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 0.63002762] Fitting Results: (array([-4.41866876e-02, 1.45630290e+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: [3.57595687 3.04999393] Fitting Results: (array([ 2.32751736, 156.05493833]), 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: [1.88781834 1.88781834] Fitting Results: (array([ 1.88781834e+00, -1.06121383e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ 0.63002762 -0.05422654] Fitting Results: (array([ -1.2179974, 399.1734037]), 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: [3.04999393 2.32466056] Fitting Results: (array([ 1.0910227 , 423.13778552]), 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: [1.88781834 1.88781834 1.88781834] Fitting Results: (array([1.88781834e+00, 2.71829370e-11]), array([1.95479767e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ 1.12085563 0.63002762 -0.05422654] Fitting Results: (array([ -0.57040318, 219.22472649]), 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: [3.57595687 3.04999393 2.32466056] Fitting Results: (array([ 1.77319981, 233.57947192]), array([0.05930192]), 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: [1.88781834 1.88781834 1.88781834] Fitting Results: (array([ 1.88781834e+00, -9.28532630e-09, 3.96993560e-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 0.63002762 -0.05422654] Fitting Results: (array([-2.44860540e+00, 1.75899525e+03, -6.56406309e+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: [3.57595687 3.04999393 2.32466056] Fitting Results: (array([-2.05302352e-01, 1.85557697e+03, -6.91459782e+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: [1.88781834 1.88781834 1.88781834] Fitting Results: (array([ 1.88781834e+00, -4.81279223e-09, 9.30654692e-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 0.63002762 -0.05422654] Fitting Results: (array([-2.11093047e+00, 1.01948714e+03, -1.53878469e+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: [3.57595687 3.04999393 2.32466056] Fitting Results: (array([ 1.50405134e-01, 1.07657757e+03, -1.62095901e+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: [1.88781834 1.88781834 1.88781834] Fitting Results: (array([ 1.88781834e+00, -3.33662969e-09, 3.01585304e-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 0.63002762 -0.05422654] Fitting Results: (array([-1.89105400e+00, 7.75412043e+02, -4.98654174e+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: [3.57595687 3.04999393 2.32466056] Fitting Results: (array([ 3.82023465e-01, 8.19468357e+02, -5.25283352e+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: [[1.887818338348185, 1.8878183383552838], [1.8878183383513678], [1.887818338362726], [1.8878183383606841], [1.8878183383593554]] Formation Energy Fits By Size: [[-0.04418668761891274, -1.217997399162371], [-0.5704031793480812], [-2.448605403199864], [-2.110930466550038], [-1.89105399981802]] Relaxation Volume Fits By Size: [[2.3275173609918163, 1.091022698097431], [1.7731998060816572], [-0.20530235171119676], [0.15040513404831704], [0.3820234647864345]] [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" 1.8878183383552838 "source-unit" "eV" "source-std-uncert-value" 5.229208454698731e-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" 2.919999986886982 "source-unit" "angstrom" } "host-b" { "source-value" 2.919999986886982 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340011204451 "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" 4.8700000000258745 "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" 2.919999986886982 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.919999986886982 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.768340011204451 "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" -1.217997399162371 "source-unit" "eV" "source-std-uncert-value" 1.2306080040486032 } "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" 2.919999986886982 "source-unit" "angstrom" } "host-b" { "source-value" 2.919999986886982 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340011204451 "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" 4.8700000000258745 "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" 2.919999986886982 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.919999986886982 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.768340011204451 "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" 1.091022698097431 "source-unit" "angstrom^3" "source-std-uncert-value" 1.2963256186501624 } "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" 2.919999986886982 "source-unit" "angstrom" } "host-b" { "source-value" 2.919999986886982 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340011204451 "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" ] } } ]