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 Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 [2.919966896703441, 4.682392136702135] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.59983448 0. 0. ] [-7.29991724 12.64382755 0. ] [ 0. 0. 23.41196068]] Unrelaxed Cell Vector: [14.599834483517204, -7.299917241758602, 12.643827553773958, 0.0, 0.0, 23.411960683510674] Unrelaxed Cell Energy: -1217.509406768061 Energy of Unrelaxed Cell With Vacancy: -1217.509406768061 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:18:52 -1210.988675* 0.1244 FIRE: 1 13:18:52 -1210.991188* 0.1171 FIRE: 2 13:18:52 -1210.995669* 0.1029 FIRE: 3 13:18:52 -1211.001174* 0.0867 FIRE: 4 13:18:52 -1211.006599* 0.0705 FIRE: 5 13:18:52 -1211.010966* 0.0516 FIRE: 6 13:18:52 -1211.013679* 0.0308 FIRE: 7 13:18:52 -1211.014702* 0.0213 FIRE: 8 13:18:52 -1211.014423* 0.0375 FIRE: 9 13:18:52 -1211.014503* 0.0367 FIRE: 10 13:18:52 -1211.014657* 0.0352 FIRE: 11 13:18:52 -1211.014871* 0.0329 FIRE: 12 13:18:52 -1211.015129* 0.0300 FIRE: 13 13:18:52 -1211.015409* 0.0265 FIRE: 14 13:18:52 -1211.015691* 0.0225 FIRE: 15 13:18:52 -1211.015954* 0.0180 FIRE: 16 13:18:52 -1211.016202* 0.0127 FIRE: 17 13:18:52 -1211.016407* 0.0067 FIRE: 18 13:18:52 -1211.016544* 0.0051 FIRE: 19 13:18:52 -1211.016607* 0.0069 FIRE: 20 13:18:52 -1211.016617* 0.0112 FIRE: 21 13:18:52 -1211.016624* 0.0111 FIRE: 22 13:18:52 -1211.016638* 0.0107 FIRE: 23 13:18:52 -1211.016658* 0.0103 FIRE: 24 13:18:52 -1211.016683* 0.0096 FIRE: 25 13:18:52 -1211.016712* 0.0089 FIRE: 26 13:18:52 -1211.016742* 0.0080 FIRE: 27 13:18:52 -1211.016773* 0.0070 FIRE: 28 13:18:52 -1211.016807* 0.0063 FIRE: 29 13:18:52 -1211.016840* 0.0058 FIRE: 30 13:18:52 -1211.016871* 0.0051 FIRE: 31 13:18:52 -1211.016897* 0.0043 FIRE: 32 13:18:52 -1211.016918* 0.0034 FIRE: 33 13:18:52 -1211.016934* 0.0035 FIRE: 34 13:18:52 -1211.016949* 0.0038 FIRE: 35 13:18:52 -1211.016968* 0.0044 FIRE: 36 13:18:52 -1211.016992* 0.0044 FIRE: 37 13:18:52 -1211.017018* 0.0037 FIRE: 38 13:18:52 -1211.017038* 0.0023 FIRE: 39 13:18:52 -1211.017042* 0.0018 FIRE: 40 13:18:52 -1211.017043* 0.0018 FIRE: 41 13:18:52 -1211.017044* 0.0017 FIRE: 42 13:18:52 -1211.017046* 0.0015 FIRE: 43 13:18:52 -1211.017048* 0.0013 FIRE: 44 13:18:52 -1211.017049* 0.0011 FIRE: 45 13:18:52 -1211.017051* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.618743 Iterations: 199 Function evaluations: 416 Current VFE: 1.6187428598757378 Energy of Supercell: -1217.509406768061 Unrelaxed Cell Volume: 4321.796190580937 Current Relaxed Cell Volume: 4315.130661138504 Current Relaxation Volume: 6.665529442432671 Current Cell: [[ 1.45919713e+01 0.00000000e+00 0.00000000e+00] [-7.29598580e+00 1.26370174e+01 0.00000000e+00] [ 1.31841350e-05 1.04101358e-04 2.34010531e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:00 -1211.020626* 0.0028 FIRE: 1 13:19:00 -1211.020627* 0.0026 FIRE: 2 13:19:00 -1211.020629* 0.0023 FIRE: 3 13:19:00 -1211.020631* 0.0018 FIRE: 4 13:19:00 -1211.020633* 0.0013 FIRE: 5 13:19:00 -1211.020635* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.618734 Iterations: 262 Function evaluations: 505 Current VFE: 1.6187342391776838 Energy of Supercell: -1217.509406768061 Unrelaxed Cell Volume: 4321.796190580937 Current Relaxed Cell Volume: 4315.118449082695 Current Relaxation Volume: 6.67774149824163 Current Cell: [[ 1.45919561e+01 0.00000000e+00 0.00000000e+00] [-7.29597809e+00 1.26370046e+01 0.00000000e+00] [ 2.16764676e-05 1.88731151e-06 2.34010348e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:05 -1211.020635* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.618734 Iterations: 201 Function evaluations: 417 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:08 -1211.020635* 0.0008 FIRE: 1 13:19:08 -1211.020635* 0.0007 FIRE: 2 13:19:08 -1211.020635* 0.0007 FIRE: 3 13:19:08 -1211.020636* 0.0006 FIRE: 4 13:19:08 -1211.020636* 0.0005 FIRE: 5 13:19:08 -1211.020636* 0.0004 FIRE: 6 13:19:08 -1211.020636* 0.0003 FIRE: 7 13:19:08 -1211.020636* 0.0001 FIRE: 8 13:19:08 -1211.020636* 0.0001 FIRE: 9 13:19:08 -1211.020636* 0.0001 FIRE: 10 13:19:08 -1211.020636* 0.0001 FIRE: 11 13:19:08 -1211.020636* 0.0001 FIRE: 12 13:19:08 -1211.020636* 0.0001 FIRE: 13 13:19:08 -1211.020636* 0.0001 FIRE: 14 13:19:08 -1211.020637* 0.0001 FIRE: 15 13:19:08 -1211.020637* 0.0001 FIRE: 16 13:19:08 -1211.020637* 0.0001 FIRE: 17 13:19:08 -1211.020637* 0.0001 FIRE: 18 13:19:08 -1211.020637* 0.0000 FIRE: 19 13:19:08 -1211.020637* 0.0000 FIRE: 20 13:19:08 -1211.020637* 0.0000 Optimization terminated successfully. Current function value: 1.618733 Iterations: 202 Function evaluations: 468 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.618732602757973 Vacancy Formation Energy (unrelaxed): 1.6506944704694888 Unrelaxed Cell Volume: 4321.796190580937 Relaxed Cell Volume: 4315.118449082695 Relaxation Volume: 6.67774149824163 Relaxed Cell Vector: [14.591951326686587, -7.295975543274656, 12.637000561637855, 2.1999407887429897e-05, 1.92788195278423e-06, 23.401021143444787] Unrelaxed Cell Vector: [14.599834483517204, -7.299917241758602, 12.643827553773958, 0.0, 0.0, 23.411960683510674] Relaxed Cell: [[ 1.45919513e+01 0.00000000e+00 0.00000000e+00] [-7.29597554e+00 1.26370006e+01 0.00000000e+00] [ 2.19994079e-05 1.92788195e-06 2.34010211e+01]] Unrelaxed Cell: [[14.59983448 0. 0. ] [-7.29991724 12.64382755 0. ] [ 0. 0. 23.41196068]] Supercell Size: 6 Unrelaxed Cell: [[17.51980138 0. 0. ] [-8.75990069 15.17259306 0. ] [ 0. 0. 28.09435282]] Unrelaxed Cell Vector: [17.519801380220645, -8.759900690110323, 15.172593064528751, 0.0, 0.0, 28.094352820212812] Unrelaxed Cell Energy: -2103.8562548951327 Energy of Unrelaxed Cell With Vacancy: -2103.8562548951327 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:27 -2097.335523* 0.1244 FIRE: 1 13:19:27 -2097.338036* 0.1171 FIRE: 2 13:19:27 -2097.342518* 0.1029 FIRE: 3 13:19:27 -2097.348029* 0.0867 FIRE: 4 13:19:27 -2097.353483* 0.0705 FIRE: 5 13:19:27 -2097.357934* 0.0516 FIRE: 6 13:19:27 -2097.360834* 0.0310 FIRE: 7 13:19:27 -2097.362178* 0.0215 FIRE: 8 13:19:27 -2097.362364* 0.0368 FIRE: 9 13:19:27 -2097.362450* 0.0360 FIRE: 10 13:19:27 -2097.362615* 0.0344 FIRE: 11 13:19:27 -2097.362843* 0.0321 FIRE: 12 13:19:27 -2097.363117* 0.0291 FIRE: 13 13:19:28 -2097.363412* 0.0255 FIRE: 14 13:19:28 -2097.363706* 0.0214 FIRE: 15 13:19:28 -2097.363975* 0.0168 FIRE: 16 13:19:28 -2097.364221* 0.0115 FIRE: 17 13:19:28 -2097.364414* 0.0058 FIRE: 18 13:19:28 -2097.364526* 0.0054 FIRE: 19 13:19:28 -2097.364558* 0.0076 FIRE: 20 13:19:28 -2097.364563* 0.0075 FIRE: 21 13:19:28 -2097.364572* 0.0073 FIRE: 22 13:19:28 -2097.364586* 0.0070 FIRE: 23 13:19:28 -2097.364603* 0.0066 FIRE: 24 13:19:28 -2097.364623* 0.0061 FIRE: 25 13:19:28 -2097.364645* 0.0056 FIRE: 26 13:19:28 -2097.364668* 0.0049 FIRE: 27 13:19:28 -2097.364695* 0.0044 FIRE: 28 13:19:28 -2097.364724* 0.0043 FIRE: 29 13:19:28 -2097.364755* 0.0041 FIRE: 30 13:19:28 -2097.364786* 0.0039 FIRE: 31 13:19:28 -2097.364817* 0.0035 FIRE: 32 13:19:28 -2097.364847* 0.0031 FIRE: 33 13:19:28 -2097.364880* 0.0034 FIRE: 34 13:19:28 -2097.364917* 0.0035 FIRE: 35 13:19:28 -2097.364960* 0.0034 FIRE: 36 13:19:28 -2097.365009* 0.0031 FIRE: 37 13:19:29 -2097.365058* 0.0021 FIRE: 38 13:19:29 -2097.365097* 0.0013 FIRE: 39 13:19:29 -2097.365119* 0.0015 FIRE: 40 13:19:29 -2097.365126* 0.0024 FIRE: 41 13:19:29 -2097.365127* 0.0023 FIRE: 42 13:19:29 -2097.365129* 0.0020 FIRE: 43 13:19:29 -2097.365132* 0.0017 FIRE: 44 13:19:29 -2097.365134* 0.0013 FIRE: 45 13:19:29 -2097.365136* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.619004 Iterations: 186 Function evaluations: 400 Current VFE: 1.6190036621287618 Energy of Supercell: -2103.8562548951327 Unrelaxed Cell Volume: 7468.063817323865 Current Relaxed Cell Volume: 7461.393767401485 Current Relaxation Volume: 6.670049922379803 Current Cell: [[ 1.75143242e+01 0.00000000e+00 0.00000000e+00] [-8.75716243e+00 1.51678500e+01 0.00000000e+00] [ 4.89556352e-05 9.94935596e-05 2.80868186e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:00 -2097.367214* 0.0016 FIRE: 1 13:20:00 -2097.367214* 0.0015 FIRE: 2 13:20:00 -2097.367215* 0.0013 FIRE: 3 13:20:00 -2097.367216* 0.0010 FIRE: 4 13:20:00 -2097.367217* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.619001 Iterations: 301 Function evaluations: 559 Current VFE: 1.6190005000212295 Energy of Supercell: -2103.8562548951327 Unrelaxed Cell Volume: 7468.063817323865 Current Relaxed Cell Volume: 7461.38934940761 Current Relaxation Volume: 6.674467916254798 Current Cell: [[ 1.75143207e+01 0.00000000e+00 0.00000000e+00] [-8.75716031e+00 1.51678465e+01 0.00000000e+00] [-2.13975780e-07 1.18433168e-07 2.80868140e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:24 -2097.367217* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.619001 Iterations: 146 Function evaluations: 327 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:30 -2097.367217* 0.0007 FIRE: 1 13:20:30 -2097.367217* 0.0007 FIRE: 2 13:20:30 -2097.367217* 0.0006 FIRE: 3 13:20:31 -2097.367217* 0.0005 FIRE: 4 13:20:31 -2097.367217* 0.0004 FIRE: 5 13:20:31 -2097.367218* 0.0002 FIRE: 6 13:20:31 -2097.367218* 0.0002 FIRE: 7 13:20:31 -2097.367218* 0.0001 FIRE: 8 13:20:31 -2097.367218* 0.0002 FIRE: 9 13:20:31 -2097.367218* 0.0003 FIRE: 10 13:20:31 -2097.367218* 0.0003 FIRE: 11 13:20:31 -2097.367218* 0.0003 FIRE: 12 13:20:31 -2097.367218* 0.0002 FIRE: 13 13:20:31 -2097.367218* 0.0002 FIRE: 14 13:20:31 -2097.367218* 0.0002 FIRE: 15 13:20:31 -2097.367218* 0.0002 FIRE: 16 13:20:31 -2097.367218* 0.0001 FIRE: 17 13:20:31 -2097.367218* 0.0001 FIRE: 18 13:20:31 -2097.367218* 0.0000 FIRE: 19 13:20:31 -2097.367218* 0.0000 FIRE: 20 13:20:31 -2097.367218* 0.0001 Optimization terminated successfully. Current function value: 1.618999 Iterations: 188 Function evaluations: 456 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.6189991606979675 Vacancy Formation Energy (unrelaxed): 1.6506944704697162 Unrelaxed Cell Volume: 7468.063817323865 Relaxed Cell Volume: 7461.38934940761 Relaxation Volume: 6.674467916254798 Relaxed Cell Vector: [17.514317151584137, -8.757158487102728, 15.167844037708203, -2.189822088207667e-07, 1.1878668019843264e-07, 28.086809177685915] Unrelaxed Cell Vector: [17.519801380220645, -8.759900690110323, 15.172593064528751, 0.0, 0.0, 28.094352820212812] Relaxed Cell: [[ 1.75143172e+01 0.00000000e+00 0.00000000e+00] [-8.75715849e+00 1.51678440e+01 0.00000000e+00] [-2.18982209e-07 1.18786680e-07 2.80868092e+01]] Unrelaxed Cell: [[17.51980138 0. 0. ] [-8.75990069 15.17259306 0. ] [ 0. 0. 28.09435282]] Supercell Size: 7 Unrelaxed Cell: [[ 20.43976828 0. 0. ] [-10.21988414 17.70135858 0. ] [ 0. 0. 32.77674496]] Unrelaxed Cell Vector: [20.439768276924084, -10.219884138462042, 17.701358575283543, 0.0, 0.0, 32.776744956914946] Unrelaxed Cell Energy: -3340.84581217138 Energy of Unrelaxed Cell With Vacancy: -3340.84581217138 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:39 -3334.325080* 0.1244 FIRE: 1 13:20:39 -3334.327593* 0.1171 FIRE: 2 13:20:39 -3334.332075* 0.1029 FIRE: 3 13:20:39 -3334.337587* 0.0867 FIRE: 4 13:20:39 -3334.343042* 0.0705 FIRE: 5 13:20:39 -3334.347498* 0.0516 FIRE: 6 13:20:39 -3334.350419* 0.0310 FIRE: 7 13:20:40 -3334.351820* 0.0215 FIRE: 8 13:20:40 -3334.352137* 0.0368 FIRE: 9 13:20:40 -3334.352231* 0.0360 FIRE: 10 13:20:40 -3334.352410* 0.0344 FIRE: 11 13:20:40 -3334.352660* 0.0321 FIRE: 12 13:20:40 -3334.352961* 0.0291 FIRE: 13 13:20:40 -3334.353288* 0.0254 FIRE: 14 13:20:40 -3334.353617* 0.0213 FIRE: 15 13:20:40 -3334.353923* 0.0167 FIRE: 16 13:20:40 -3334.354210* 0.0114 FIRE: 17 13:20:40 -3334.354446* 0.0058 FIRE: 18 13:20:40 -3334.354601* 0.0054 FIRE: 19 13:20:40 -3334.354666* 0.0081 FIRE: 20 13:20:40 -3334.354670* 0.0130 FIRE: 21 13:20:40 -3334.354679* 0.0128 FIRE: 22 13:20:40 -3334.354695* 0.0124 FIRE: 23 13:20:40 -3334.354719* 0.0119 FIRE: 24 13:20:40 -3334.354749* 0.0111 FIRE: 25 13:20:40 -3334.354782* 0.0103 FIRE: 26 13:20:40 -3334.354819* 0.0092 FIRE: 27 13:20:40 -3334.354856* 0.0081 FIRE: 28 13:20:40 -3334.354896* 0.0067 FIRE: 29 13:20:40 -3334.354936* 0.0051 FIRE: 30 13:20:40 -3334.354974* 0.0044 FIRE: 31 13:20:40 -3334.355007* 0.0037 FIRE: 32 13:20:40 -3334.355034* 0.0028 FIRE: 33 13:20:40 -3334.355057* 0.0034 FIRE: 34 13:20:40 -3334.355081* 0.0043 FIRE: 35 13:20:40 -3334.355110* 0.0052 FIRE: 36 13:20:40 -3334.355150* 0.0054 FIRE: 37 13:20:40 -3334.355196* 0.0046 FIRE: 38 13:20:40 -3334.355242* 0.0029 FIRE: 39 13:20:40 -3334.355277* 0.0021 FIRE: 40 13:20:40 -3334.355296* 0.0020 FIRE: 41 13:20:40 -3334.355305* 0.0031 FIRE: 42 13:20:40 -3334.355307* 0.0030 FIRE: 43 13:20:40 -3334.355312* 0.0026 FIRE: 44 13:20:40 -3334.355317* 0.0021 FIRE: 45 13:20:40 -3334.355322* 0.0015 FIRE: 46 13:20:40 -3334.355327* 0.0008 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.619136 Iterations: 189 Function evaluations: 407 Current VFE: 1.6191360787306621 Energy of Supercell: -3340.84581217138 Unrelaxed Cell Volume: 11859.008746954081 Current Relaxed Cell Volume: 11852.334757688723 Current Relaxation Volume: 6.673989265358614 Current Cell: [[ 2.04357363e+01 0.00000000e+00 0.00000000e+00] [-1.02178689e+01 1.76978669e+01 0.00000000e+00] [ 2.50222443e-05 1.09134441e-04 3.27712264e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:54 -3334.356638* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.619136 Iterations: 225 Function evaluations: 456 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:03 -3334.356638* 0.0010 FIRE: 1 13:21:03 -3334.356639* 0.0009 FIRE: 2 13:21:03 -3334.356640* 0.0007 FIRE: 3 13:21:03 -3334.356642* 0.0006 FIRE: 4 13:21:03 -3334.356643* 0.0005 FIRE: 5 13:21:03 -3334.356644* 0.0004 FIRE: 6 13:21:03 -3334.356645* 0.0002 FIRE: 7 13:21:03 -3334.356646* 0.0004 FIRE: 8 13:21:03 -3334.356647* 0.0005 FIRE: 9 13:21:03 -3334.356647* 0.0006 FIRE: 10 13:21:03 -3334.356648* 0.0005 FIRE: 11 13:21:03 -3334.356648* 0.0003 FIRE: 12 13:21:03 -3334.356648* 0.0002 FIRE: 13 13:21:04 -3334.356648* 0.0002 FIRE: 14 13:21:04 -3334.356648* 0.0002 FIRE: 15 13:21:04 -3334.356648* 0.0002 FIRE: 16 13:21:04 -3334.356649* 0.0002 FIRE: 17 13:21:04 -3334.356649* 0.0002 FIRE: 18 13:21:04 -3334.356649* 0.0002 FIRE: 19 13:21:04 -3334.356649* 0.0002 FIRE: 20 13:21:04 -3334.356649* 0.0002 Optimization terminated successfully. Current function value: 1.619126 Iterations: 308 Function evaluations: 638 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.6191255004123377 Vacancy Formation Energy (unrelaxed): 1.650694470466533 Unrelaxed Cell Volume: 11859.008746954081 Relaxed Cell Volume: 11852.334757688723 Relaxation Volume: 6.673989265358614 Relaxed Cell Vector: [20.435734579292763, -10.21786782770156, 17.697865783723024, -1.4384754099293454e-06, 9.201510088908918e-07, 32.771223958981] Unrelaxed Cell Vector: [20.439768276924084, -10.219884138462042, 17.701358575283543, 0.0, 0.0, 32.776744956914946] Relaxed Cell: [[ 2.04357346e+01 0.00000000e+00 0.00000000e+00] [-1.02178678e+01 1.76978658e+01 0.00000000e+00] [-1.43847541e-06 9.20151009e-07 3.27712240e+01]] Unrelaxed Cell: [[ 20.43976828 0. 0. ] [-10.21988414 17.70135858 0. ] [ 0. 0. 32.77674496]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.6506944704694888, 1.6506944704697162, 1.650694470466533] Formation Energy By Size: [1.618732602757973, 1.6189991606979675, 1.6191255004123377] Relaxation Volume By Size: [6.67774149824163, 6.674467916254798, 6.673989265358614] [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: [1.65069447 1.65069447] Fitting Results: (array([ 1.65069447e+00, -6.75484822e-11]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.6187326 1.61899916] Fitting Results: (array([ 1.61936531, -0.07908862]), 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: [6.6777415 6.67446792] Fitting Results: (array([6.66997124, 0.97128257]), 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: [1.65069447 1.65069447] Fitting Results: (array([1.65069447e+00, 1.85680363e-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: [1.61899916 1.6191255 ] Fitting Results: (array([ 1.61934038, -0.07370281]), 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: [6.67446792 6.67398927] Fitting Results: (array([6.67317518, 0.27923061]), 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: [1.65069447 1.65069447 1.65069447] Fitting Results: (array([1.65069447e+00, 4.91120791e-10]), array([3.07899452e-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: [1.6187326 1.61899916 1.6191255 ] Fitting Results: (array([ 1.61935413, -0.07752531]), array([2.41145338e-11]), 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: [6.6777415 6.67446792 6.67398927] Fitting Results: (array([6.67140756, 0.7704048 ]), array([3.98156806e-07]), 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: [1.65069447 1.65069447 1.65069447] Fitting Results: (array([ 1.65069447e+00, 1.21785843e-08, -4.98238191e-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: [1.6187326 1.61899916 1.6191255 ] Fitting Results: (array([ 1.61931424, -0.04481722, -0.13943506]), 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: [6.6777415 6.67446792 6.67398927] Fitting Results: (array([ 6.67653416, -3.43243544, 17.91676627]), 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: [1.65069447 1.65069447 1.65069447] Fitting Results: (array([ 1.65069447e+00, 6.56542705e-09, -1.16799806e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.6187326 1.61899916 1.6191255 ] Fitting Results: (array([ 1.61932141, -0.06052599, -0.32687153]), 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: [6.6777415 6.67446792 6.67398927] Fitting Results: (array([ 6.67561246, -1.41393047, 42.00149384]), 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: [1.65069447 1.65069447 1.65069447] Fitting Results: (array([ 1.65069447e+00, 4.71280116e-09, -3.78498120e-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: [1.6187326 1.61899916 1.6191255 ] Fitting Results: (array([ 1.61932608, -0.06571068, -1.05925056]), 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: [6.6777415 6.67446792 6.67398927] Fitting Results: (array([ 6.67501231, -0.7477217 , 136.10884237]), 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: [[1.6506944704700288, 1.6506944704611197], [1.6506944704660347], [1.6506944704517779], [1.6506944704543414], [1.650694470456011]] Formation Energy Fits By Size: [[1.619365311714444, 1.6193403774068573], [1.6193541337248987], [1.6193142366005167], [1.6193214095549395], [1.6193260802121412]] Relaxation Volume Fits By Size: [[6.669971237701458, 6.673175181944633], [6.671407558125833], [6.676534155747958], [6.675612463980534], [6.675012305937279]] [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" 1.6506944704611197 "source-unit" "eV" "source-std-uncert-value" 1.0578318324409825e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.919966896703441 "source-unit" "angstrom" } "host-b" { "source-value" 2.919966896703441 "source-unit" "angstrom" } "host-c" { "source-value" 4.682392136702135 "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" 4.870037627072218 "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" 2.919966896703441 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.919966896703441 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.682392136702135 "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" 1.6193403774068573 "source-unit" "eV" "source-std-uncert-value" 2.820004565089929e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.919966896703441 "source-unit" "angstrom" } "host-b" { "source-value" 2.919966896703441 "source-unit" "angstrom" } "host-c" { "source-value" 4.682392136702135 "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" 4.870037627072218 "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" 2.919966896703441 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.919966896703441 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.682392136702135 "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" 6.673175181944633 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004270654510548841 } "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" 2.919966896703441 "source-unit" "angstrom" } "host-b" { "source-value" 2.919966896703441 "source-unit" "angstrom" } "host-c" { "source-value" 4.682392136702135 "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" ] } } ]