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_PlummerTucker_2019_TiSiC__MO_751442731010_000 [2.91996691276425, 4.682392134243156] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.59983456 0. 0. ] [-7.29991728 12.64382762 0. ] [ 0. 0. 23.41196067]] Unrelaxed Cell Vector: [14.59983456382125, -7.299917281910625, 12.643827623319302, 0.0, 0.0, 23.41196067121578] Unrelaxed Cell Energy: -1217.50940676804 Energy of Unrelaxed Cell With Vacancy: -1217.50940676804 ========== 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 -1210.991187* 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 -1211.016933* 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 13:18:53 -1211.017044* 0.0017 FIRE: 42 13:18:53 -1211.017046* 0.0015 FIRE: 43 13:18:53 -1211.017048* 0.0013 FIRE: 44 13:18:53 -1211.017049* 0.0011 FIRE: 45 13:18:53 -1211.017051* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.618743 Iterations: 187 Function evaluations: 403 Current VFE: 1.6187428599862415 Energy of Supercell: -1217.50940676804 Unrelaxed Cell Volume: 4321.796235854019 Current Relaxed Cell Volume: 4315.130729205832 Current Relaxation Volume: 6.665506648187147 Current Cell: [[ 1.45919714e+01 0.00000000e+00 0.00000000e+00] [-7.29598574e+00 1.26370176e+01 0.00000000e+00] [ 1.04121625e-04 1.32145987e-05 2.34010530e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:18:59 -1211.020626* 0.0028 FIRE: 1 13:18:59 -1211.020627* 0.0026 FIRE: 2 13:18:59 -1211.020629* 0.0023 FIRE: 3 13:18:59 -1211.020631* 0.0018 FIRE: 4 13:18:59 -1211.020633* 0.0013 FIRE: 5 13:18:59 -1211.020635* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.618734 Iterations: 238 Function evaluations: 473 Current VFE: 1.6187342394430289 Energy of Supercell: -1217.50940676804 Unrelaxed Cell Volume: 4321.796235854019 Current Relaxed Cell Volume: 4315.118578546142 Current Relaxation Volume: 6.677657307876871 Current Cell: [[ 1.45919563e+01 0.00000000e+00 0.00000000e+00] [-7.29597805e+00 1.26370046e+01 0.00000000e+00] [ 3.26781242e-06 2.66979792e-05 2.34010353e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:07 -1211.020635* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.618734 Iterations: 186 Function evaluations: 407 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:12 -1211.020635* 0.0008 FIRE: 1 13:19:12 -1211.020635* 0.0007 FIRE: 2 13:19:12 -1211.020635* 0.0007 FIRE: 3 13:19:12 -1211.020636* 0.0006 FIRE: 4 13:19:12 -1211.020636* 0.0005 FIRE: 5 13:19:12 -1211.020636* 0.0004 FIRE: 6 13:19:12 -1211.020636* 0.0003 FIRE: 7 13:19:12 -1211.020636* 0.0001 FIRE: 8 13:19:13 -1211.020636* 0.0001 FIRE: 9 13:19:13 -1211.020636* 0.0001 FIRE: 10 13:19:13 -1211.020636* 0.0001 FIRE: 11 13:19:13 -1211.020636* 0.0001 FIRE: 12 13:19:13 -1211.020636* 0.0001 FIRE: 13 13:19:13 -1211.020636* 0.0001 FIRE: 14 13:19:13 -1211.020637* 0.0001 FIRE: 15 13:19:13 -1211.020637* 0.0001 FIRE: 16 13:19:13 -1211.020637* 0.0001 FIRE: 17 13:19:13 -1211.020637* 0.0001 FIRE: 18 13:19:13 -1211.020637* 0.0000 FIRE: 19 13:19:13 -1211.020637* 0.0000 FIRE: 20 13:19:13 -1211.020637* 0.0000 Optimization terminated successfully. Current function value: 1.618733 Iterations: 222 Function evaluations: 498 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.6187326029619271 Vacancy Formation Energy (unrelaxed): 1.6506945157786959 Unrelaxed Cell Volume: 4321.796235854019 Relaxed Cell Volume: 4315.118578546142 Relaxation Volume: 6.677657307876871 Relaxed Cell Vector: [14.591951380984849, -7.295975878268497, 12.63700049353482, 3.3428085078058824e-06, 2.668219742323288e-05, 23.40102081684021] Unrelaxed Cell Vector: [14.59983456382125, -7.299917281910625, 12.643827623319302, 0.0, 0.0, 23.41196067121578] Relaxed Cell: [[ 1.45919514e+01 0.00000000e+00 0.00000000e+00] [-7.29597588e+00 1.26370005e+01 0.00000000e+00] [ 3.34280851e-06 2.66821974e-05 2.34010208e+01]] Unrelaxed Cell: [[14.59983456 0. 0. ] [-7.29991728 12.64382762 0. ] [ 0. 0. 23.41196067]] Supercell Size: 6 Unrelaxed Cell: [[17.51980148 0. 0. ] [-8.75990074 15.17259315 0. ] [ 0. 0. 28.09435281]] Unrelaxed Cell Vector: [17.5198014765855, -8.75990073829275, 15.17259314798316, 0.0, 0.0, 28.09435280545894] Unrelaxed Cell Energy: -2103.8562548952177 Energy of Unrelaxed Cell With Vacancy: -2103.8562548952177 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:35 -2097.335523* 0.1244 FIRE: 1 13:19:36 -2097.338036* 0.1171 FIRE: 2 13:19:36 -2097.342518* 0.1029 FIRE: 3 13:19:36 -2097.348029* 0.0867 FIRE: 4 13:19:36 -2097.353483* 0.0705 FIRE: 5 13:19:36 -2097.357934* 0.0516 FIRE: 6 13:19:36 -2097.360834* 0.0310 FIRE: 7 13:19:36 -2097.362178* 0.0215 FIRE: 8 13:19:36 -2097.362364* 0.0368 FIRE: 9 13:19:36 -2097.362450* 0.0360 FIRE: 10 13:19:36 -2097.362615* 0.0344 FIRE: 11 13:19:36 -2097.362843* 0.0321 FIRE: 12 13:19:36 -2097.363117* 0.0291 FIRE: 13 13:19:36 -2097.363412* 0.0255 FIRE: 14 13:19:36 -2097.363706* 0.0214 FIRE: 15 13:19:36 -2097.363975* 0.0168 FIRE: 16 13:19:37 -2097.364221* 0.0115 FIRE: 17 13:19:37 -2097.364414* 0.0058 FIRE: 18 13:19:37 -2097.364526* 0.0054 FIRE: 19 13:19:37 -2097.364558* 0.0076 FIRE: 20 13:19:37 -2097.364563* 0.0075 FIRE: 21 13:19:37 -2097.364572* 0.0073 FIRE: 22 13:19:37 -2097.364585* 0.0070 FIRE: 23 13:19:37 -2097.364603* 0.0066 FIRE: 24 13:19:37 -2097.364623* 0.0061 FIRE: 25 13:19:37 -2097.364645* 0.0056 FIRE: 26 13:19:37 -2097.364668* 0.0049 FIRE: 27 13:19:37 -2097.364695* 0.0044 FIRE: 28 13:19:38 -2097.364724* 0.0043 FIRE: 29 13:19:38 -2097.364755* 0.0041 FIRE: 30 13:19:38 -2097.364786* 0.0039 FIRE: 31 13:19:38 -2097.364817* 0.0035 FIRE: 32 13:19:38 -2097.364847* 0.0031 FIRE: 33 13:19:38 -2097.364880* 0.0034 FIRE: 34 13:19:38 -2097.364917* 0.0035 FIRE: 35 13:19:38 -2097.364960* 0.0034 FIRE: 36 13:19:38 -2097.365009* 0.0031 FIRE: 37 13:19:38 -2097.365058* 0.0021 FIRE: 38 13:19:38 -2097.365097* 0.0013 FIRE: 39 13:19:38 -2097.365119* 0.0015 FIRE: 40 13:19:38 -2097.365126* 0.0024 FIRE: 41 13:19:38 -2097.365127* 0.0023 FIRE: 42 13:19:38 -2097.365129* 0.0020 FIRE: 43 13:19:38 -2097.365132* 0.0017 FIRE: 44 13:19:38 -2097.365134* 0.0013 FIRE: 45 13:19:38 -2097.365136* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.619004 Iterations: 201 Function evaluations: 426 Current VFE: 1.6190036622874686 Energy of Supercell: -2103.8562548952177 Unrelaxed Cell Volume: 7468.063895555737 Current Relaxed Cell Volume: 7461.393898669992 Current Relaxation Volume: 6.669996885744695 Current Cell: [[ 1.75143243e+01 0.00000000e+00 0.00000000e+00] [-8.75716183e+00 1.51678501e+01 0.00000000e+00] [ 4.89881777e-05 9.95065663e-05 2.80868187e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:10 -2097.367214* 0.0016 FIRE: 1 13:20:10 -2097.367214* 0.0015 FIRE: 2 13:20:10 -2097.367215* 0.0013 FIRE: 3 13:20:10 -2097.367216* 0.0010 FIRE: 4 13:20:10 -2097.367217* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.619001 Iterations: 365 Function evaluations: 654 Current VFE: 1.6190005001471945 Energy of Supercell: -2103.8562548952177 Unrelaxed Cell Volume: 7468.063895555737 Current Relaxed Cell Volume: 7461.389124172181 Current Relaxation Volume: 6.674771383555708 Current Cell: [[ 1.75143203e+01 0.00000000e+00 0.00000000e+00] [-8.75715990e+00 1.51678468e+01 0.00000000e+00] [-5.36791695e-07 6.40765357e-09 2.80868135e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:36 -2097.367217* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.619001 Iterations: 157 Function evaluations: 346 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:47 -2097.367217* 0.0007 FIRE: 1 13:20:47 -2097.367217* 0.0007 FIRE: 2 13:20:47 -2097.367217* 0.0006 FIRE: 3 13:20:47 -2097.367217* 0.0005 FIRE: 4 13:20:47 -2097.367217* 0.0004 FIRE: 5 13:20:47 -2097.367218* 0.0002 FIRE: 6 13:20:47 -2097.367218* 0.0002 FIRE: 7 13:20:47 -2097.367218* 0.0001 FIRE: 8 13:20:47 -2097.367218* 0.0002 FIRE: 9 13:20:47 -2097.367218* 0.0003 FIRE: 10 13:20:47 -2097.367218* 0.0003 FIRE: 11 13:20:48 -2097.367218* 0.0003 FIRE: 12 13:20:48 -2097.367218* 0.0002 FIRE: 13 13:20:48 -2097.367218* 0.0002 FIRE: 14 13:20:48 -2097.367218* 0.0002 FIRE: 15 13:20:48 -2097.367218* 0.0002 FIRE: 16 13:20:48 -2097.367218* 0.0001 FIRE: 17 13:20:48 -2097.367218* 0.0001 FIRE: 18 13:20:48 -2097.367218* 0.0000 FIRE: 19 13:20:48 -2097.367218* 0.0000 FIRE: 20 13:20:48 -2097.367218* 0.0001 Optimization terminated successfully. Current function value: 1.618999 Iterations: 202 Function evaluations: 486 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.6189991607716365 Vacancy Formation Energy (unrelaxed): 1.6506945157771042 Unrelaxed Cell Volume: 7468.063895555737 Relaxed Cell Volume: 7461.389124172181 Relaxation Volume: 6.674771383555708 Relaxed Cell Vector: [17.514317523372803, -8.757158658189784, 15.167843885499185, -5.408647289837156e-07, 6.5297721374637665e-09, 28.08680875281333] Unrelaxed Cell Vector: [17.5198014765855, -8.75990073829275, 15.17259314798316, 0.0, 0.0, 28.09435280545894] Relaxed Cell: [[ 1.75143175e+01 0.00000000e+00 0.00000000e+00] [-8.75715866e+00 1.51678439e+01 0.00000000e+00] [-5.40864729e-07 6.52977214e-09 2.80868088e+01]] Unrelaxed Cell: [[17.51980148 0. 0. ] [-8.75990074 15.17259315 0. ] [ 0. 0. 28.09435281]] Supercell Size: 7 Unrelaxed Cell: [[ 20.43976839 0. 0. ] [-10.21988419 17.70135867 0. ] [ 0. 0. 32.77674494]] Unrelaxed Cell Vector: [20.43976838934975, -10.219884194674876, 17.70135867264702, 0.0, 0.0, 32.77674493970209] Unrelaxed Cell Energy: -3340.8458121714393 Energy of Unrelaxed Cell With Vacancy: -3340.8458121714393 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:00 -3334.325080* 0.1244 FIRE: 1 13:21:00 -3334.327593* 0.1171 FIRE: 2 13:21:00 -3334.332075* 0.1029 FIRE: 3 13:21:00 -3334.337587* 0.0867 FIRE: 4 13:21:00 -3334.343042* 0.0705 FIRE: 5 13:21:00 -3334.347498* 0.0516 FIRE: 6 13:21:00 -3334.350419* 0.0310 FIRE: 7 13:21:00 -3334.351820* 0.0215 FIRE: 8 13:21:00 -3334.352137* 0.0368 FIRE: 9 13:21:00 -3334.352231* 0.0360 FIRE: 10 13:21:00 -3334.352410* 0.0344 FIRE: 11 13:21:00 -3334.352660* 0.0321 FIRE: 12 13:21:00 -3334.352961* 0.0291 FIRE: 13 13:21:00 -3334.353288* 0.0254 FIRE: 14 13:21:00 -3334.353617* 0.0213 FIRE: 15 13:21:00 -3334.353923* 0.0167 FIRE: 16 13:21:00 -3334.354210* 0.0114 FIRE: 17 13:21:00 -3334.354446* 0.0058 FIRE: 18 13:21:00 -3334.354601* 0.0054 FIRE: 19 13:21:00 -3334.354666* 0.0081 FIRE: 20 13:21:00 -3334.354670* 0.0130 FIRE: 21 13:21:00 -3334.354679* 0.0128 FIRE: 22 13:21:00 -3334.354695* 0.0124 FIRE: 23 13:21:00 -3334.354719* 0.0119 FIRE: 24 13:21:00 -3334.354749* 0.0111 FIRE: 25 13:21:00 -3334.354782* 0.0103 FIRE: 26 13:21:00 -3334.354819* 0.0092 FIRE: 27 13:21:00 -3334.354856* 0.0081 FIRE: 28 13:21:00 -3334.354896* 0.0067 FIRE: 29 13:21:00 -3334.354936* 0.0051 FIRE: 30 13:21:00 -3334.354974* 0.0044 FIRE: 31 13:21:00 -3334.355007* 0.0037 FIRE: 32 13:21:00 -3334.355034* 0.0028 FIRE: 33 13:21:00 -3334.355057* 0.0034 FIRE: 34 13:21:00 -3334.355081* 0.0043 FIRE: 35 13:21:00 -3334.355110* 0.0052 FIRE: 36 13:21:00 -3334.355149* 0.0054 FIRE: 37 13:21:00 -3334.355196* 0.0046 FIRE: 38 13:21:00 -3334.355242* 0.0029 FIRE: 39 13:21:00 -3334.355277* 0.0021 FIRE: 40 13:21:00 -3334.355296* 0.0020 FIRE: 41 13:21:00 -3334.355305* 0.0031 FIRE: 42 13:21:00 -3334.355307* 0.0030 FIRE: 43 13:21:00 -3334.355312* 0.0026 FIRE: 44 13:21:00 -3334.355317* 0.0021 FIRE: 45 13:21:00 -3334.355322* 0.0015 FIRE: 46 13:21:00 -3334.355327* 0.0008 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.619136 Iterations: 193 Function evaluations: 416 Current VFE: 1.6191360789043756 Energy of Supercell: -3340.8458121714393 Unrelaxed Cell Volume: 11859.008871183418 Current Relaxed Cell Volume: 11852.334264724372 Current Relaxation Volume: 6.674606459046117 Current Cell: [[ 2.04357360e+01 0.00000000e+00 0.00000000e+00] [-1.02178682e+01 1.76978668e+01 0.00000000e+00] [ 2.46661828e-05 1.09531238e-04 3.27712258e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:12 -3334.356638* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.619136 Iterations: 198 Function evaluations: 425 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:21 -3334.356638* 0.0010 FIRE: 1 13:21:21 -3334.356639* 0.0009 FIRE: 2 13:21:21 -3334.356640* 0.0007 FIRE: 3 13:21:21 -3334.356642* 0.0006 FIRE: 4 13:21:21 -3334.356643* 0.0005 FIRE: 5 13:21:21 -3334.356644* 0.0004 FIRE: 6 13:21:21 -3334.356645* 0.0002 FIRE: 7 13:21:21 -3334.356646* 0.0004 FIRE: 8 13:21:21 -3334.356647* 0.0005 FIRE: 9 13:21:21 -3334.356647* 0.0006 FIRE: 10 13:21:21 -3334.356648* 0.0005 FIRE: 11 13:21:21 -3334.356648* 0.0003 FIRE: 12 13:21:21 -3334.356648* 0.0002 FIRE: 13 13:21:21 -3334.356648* 0.0002 FIRE: 14 13:21:21 -3334.356648* 0.0002 FIRE: 15 13:21:21 -3334.356648* 0.0002 FIRE: 16 13:21:21 -3334.356649* 0.0002 FIRE: 17 13:21:21 -3334.356649* 0.0002 FIRE: 18 13:21:21 -3334.356649* 0.0002 FIRE: 19 13:21:21 -3334.356649* 0.0002 FIRE: 20 13:21:21 -3334.356649* 0.0002 Optimization terminated successfully. Current function value: 1.619126 Iterations: 340 Function evaluations: 660 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.619125500395512 Vacancy Formation Energy (unrelaxed): 1.6506945157734663 Unrelaxed Cell Volume: 11859.008871183418 Relaxed Cell Volume: 11852.334264724372 Relaxation Volume: 6.674606459046117 Relaxed Cell Vector: [20.43573539791558, -10.217867841164864, 17.69786546412719, -1.0467062114325575e-06, 9.583823381069278e-07, 32.77122461439052] Unrelaxed Cell Vector: [20.43976838934975, -10.219884194674876, 17.70135867264702, 0.0, 0.0, 32.77674493970209] Relaxed Cell: [[ 2.04357354e+01 0.00000000e+00 0.00000000e+00] [-1.02178678e+01 1.76978655e+01 0.00000000e+00] [-1.04670621e-06 9.58382338e-07 3.27712246e+01]] Unrelaxed Cell: [[ 20.43976839 0. 0. ] [-10.21988419 17.70135867 0. ] [ 0. 0. 32.77674494]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.6506945157786959, 1.6506945157771042, 1.6506945157734663] Formation Energy By Size: [1.6187326029619271, 1.6189991607716365, 1.619125500395512] Relaxation Volume By Size: [6.677657307876871, 6.674771383555708, 6.674606459046117] [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: [1.65069452 1.65069452] Fitting Results: (array([1.65069452e+00, 4.72187190e-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: [1.6187326 1.61899916] Fitting Results: (array([ 1.61936531, -0.07908858]), 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: [6.67765731 6.67477138] Fitting Results: (array([6.6708072 , 0.85626326]), 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: [1.65069452 1.65069452] Fitting Results: (array([1.65069452e+00, 2.12224448e-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, -0.07370276]), 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: [6.67477138 6.67460646] Fitting Results: (array([6.67432596, 0.09621202]), 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: [1.65069452 1.65069452 1.65069452] Fitting Results: (array([1.65069452e+00, 9.51179728e-10]), array([2.26348255e-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, -0.07752527]), array([2.41146604e-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: [6.67765731 6.67477138 6.67460646] Fitting Results: (array([6.67238465, 0.63564775]), array([4.8024459e-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: [1.65069452 1.65069452 1.65069452] Fitting Results: (array([ 1.65069452e+00, 1.09720257e-08, -4.27190053e-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, -0.04481709, -0.13943543]), 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: [6.67765731 6.67477138 6.67460646] Fitting Results: (array([ 6.67801498, -3.98015297, 19.67722252]), 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: [1.65069452 1.65069452 1.65069452] Fitting Results: (array([ 1.65069452e+00, 6.15929757e-09, -1.00144301e-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, -0.0605259 , -0.32687239]), 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: [6.67765731 6.67477138 6.67460646] Fitting Results: (array([ 6.67700272, -1.76331479, 46.12845467]), 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: [1.65069452 1.65069452 1.65069452] Fitting Results: (array([ 1.65069452e+00, 4.57085380e-09, -3.24524764e-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, -0.0657106 , -1.05925334]), 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: [6.67765731 6.67477138 6.67460646] Fitting Results: (array([ 6.67634359, -1.03164603, 149.48255387]), 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: [[1.6506945157749182, 1.650694515767279], [1.6506945157714938], [1.6506945157592696], [1.6506945157614674], [1.650694515762899]] Formation Energy Fits By Size: [[1.61936531160915, 1.61934037723612], [1.6193541335902661], [1.619314236361168], [1.6193214093344168], [1.6193260800038776]] Relaxation Volume Fits By Size: [[6.670807201795871, 6.674325957517995], [6.672384651441831], [6.678014975613773], [6.677002720738376], [6.6763435926797685]] [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" 1.650694515767279 "source-unit" "eV" "source-std-uncert-value" 1.0578508863548754e-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" 2.91996691276425 "source-unit" "angstrom" } "host-b" { "source-value" 2.91996691276425 "source-unit" "angstrom" } "host-c" { "source-value" 4.682392134243156 "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" 4.870037627072215 "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" 2.91996691276425 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.91996691276425 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.682392134243156 "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" 1.61934037723612 "source-unit" "eV" "source-std-uncert-value" 2.8200180726949462e-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" 2.91996691276425 "source-unit" "angstrom" } "host-b" { "source-value" 2.91996691276425 "source-unit" "angstrom" } "host-c" { "source-value" 4.682392134243156 "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" 4.870037627072215 "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" 2.91996691276425 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.91996691276425 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.682392134243156 "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" 6.674325957517995 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004039830569605873 } "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" 2.91996691276425 "source-unit" "angstrom" } "host-b" { "source-value" 2.91996691276425 "source-unit" "angstrom" } "host-c" { "source-value" 4.682392134243156 "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" ] } } ]