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_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 [2.9104839405510563, 4.752800372609985] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.5524197 0. 0. ] [-7.27620985 12.60276515 0. ] [ 0. 0. 23.76400186]] Unrelaxed Cell Vector: [14.552419702755282, -7.276209851377641, 12.60276514911926, 0.0, 0.0, 23.764001863049927] Unrelaxed Cell Energy: -1208.0216064853262 Energy of Unrelaxed Cell With Vacancy: -1208.0216064853262 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:39 -1201.297917* 0.1818 FIRE: 1 13:20:39 -1201.304035* 0.1702 FIRE: 2 13:20:39 -1201.314623* 0.1478 FIRE: 3 13:20:39 -1201.326910* 0.1165 FIRE: 4 13:20:39 -1201.337894* 0.0800 FIRE: 5 13:20:39 -1201.345352* 0.0507 FIRE: 6 13:20:39 -1201.348707* 0.0421 FIRE: 7 13:20:39 -1201.349178* 0.0524 FIRE: 8 13:20:39 -1201.349400* 0.0513 FIRE: 9 13:20:39 -1201.349824* 0.0490 FIRE: 10 13:20:39 -1201.350414* 0.0457 FIRE: 11 13:20:39 -1201.351120* 0.0414 FIRE: 12 13:20:39 -1201.351884* 0.0361 FIRE: 13 13:20:39 -1201.352642* 0.0302 FIRE: 14 13:20:39 -1201.353336* 0.0236 FIRE: 15 13:20:39 -1201.353970* 0.0167 FIRE: 16 13:20:39 -1201.354458* 0.0107 FIRE: 17 13:20:39 -1201.354728* 0.0140 FIRE: 18 13:20:39 -1201.354778* 0.0209 FIRE: 19 13:20:39 -1201.354790* 0.0208 FIRE: 20 13:20:39 -1201.354813* 0.0205 FIRE: 21 13:20:39 -1201.354847* 0.0200 FIRE: 22 13:20:39 -1201.354889* 0.0194 FIRE: 23 13:20:39 -1201.354939* 0.0186 FIRE: 24 13:20:39 -1201.354994* 0.0178 FIRE: 25 13:20:39 -1201.355053* 0.0168 FIRE: 26 13:20:39 -1201.355120* 0.0155 FIRE: 27 13:20:39 -1201.355192* 0.0140 FIRE: 28 13:20:39 -1201.355268* 0.0122 FIRE: 29 13:20:39 -1201.355344* 0.0101 FIRE: 30 13:20:39 -1201.355416* 0.0077 FIRE: 31 13:20:39 -1201.355484* 0.0054 FIRE: 32 13:20:39 -1201.355550* 0.0059 FIRE: 33 13:20:39 -1201.355619* 0.0064 FIRE: 34 13:20:40 -1201.355697* 0.0064 FIRE: 35 13:20:40 -1201.355785* 0.0056 FIRE: 36 13:20:40 -1201.355870* 0.0041 FIRE: 37 13:20:40 -1201.355930* 0.0033 FIRE: 38 13:20:40 -1201.355945* 0.0026 FIRE: 39 13:20:40 -1201.355947* 0.0025 FIRE: 40 13:20:40 -1201.355950* 0.0024 FIRE: 41 13:20:40 -1201.355954* 0.0022 FIRE: 42 13:20:40 -1201.355958* 0.0020 FIRE: 43 13:20:40 -1201.355962* 0.0018 FIRE: 44 13:20:40 -1201.355966* 0.0015 FIRE: 45 13:20:40 -1201.355968* 0.0013 FIRE: 46 13:20:40 -1201.355970* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.769248 Iterations: 212 Function evaluations: 445 Current VFE: 1.7692475163260042 Energy of Supercell: -1208.0216064853262 Unrelaxed Cell Volume: 4358.335238674292 Current Relaxed Cell Volume: 4350.65632479549 Current Relaxation Volume: 7.678913878801723 Current Cell: [[ 1.45781061e+01 0.00000000e+00 0.00000000e+00] [-7.28905300e+00 1.26250105e+01 0.00000000e+00] [-9.71339103e-05 2.43066680e-04 2.36386093e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:55 -1201.420273* 0.0153 FIRE: 1 13:20:55 -1201.420292* 0.0146 FIRE: 2 13:20:55 -1201.420327* 0.0132 FIRE: 3 13:20:55 -1201.420371* 0.0112 FIRE: 4 13:20:55 -1201.420417* 0.0088 FIRE: 5 13:20:55 -1201.420459* 0.0062 FIRE: 6 13:20:56 -1201.420492* 0.0041 FIRE: 7 13:20:56 -1201.420516* 0.0050 FIRE: 8 13:20:56 -1201.420533* 0.0055 FIRE: 9 13:20:56 -1201.420545* 0.0051 FIRE: 10 13:20:56 -1201.420551* 0.0039 FIRE: 11 13:20:56 -1201.420552* 0.0038 FIRE: 12 13:20:56 -1201.420553* 0.0036 FIRE: 13 13:20:56 -1201.420556* 0.0033 FIRE: 14 13:20:56 -1201.420559* 0.0030 FIRE: 15 13:20:56 -1201.420562* 0.0025 FIRE: 16 13:20:56 -1201.420565* 0.0021 FIRE: 17 13:20:56 -1201.420568* 0.0016 FIRE: 18 13:20:56 -1201.420570* 0.0010 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.768948 Iterations: 312 Function evaluations: 591 Current VFE: 1.76894819901554 Energy of Supercell: -1208.0216064853262 Unrelaxed Cell Volume: 4358.335238674292 Current Relaxed Cell Volume: 4350.630277935015 Current Relaxation Volume: 7.70496073927643 Current Cell: [[ 1.45782384e+01 0.00000000e+00 0.00000000e+00] [-7.28911908e+00 1.26251249e+01 0.00000000e+00] [-1.57772467e-04 4.87131446e-05 2.36380392e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:25 -1201.420572* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.768948 Iterations: 280 Function evaluations: 534 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:41 -1201.420572* 0.0010 FIRE: 1 13:21:41 -1201.420572* 0.0009 FIRE: 2 13:21:41 -1201.420573* 0.0009 FIRE: 3 13:21:41 -1201.420573* 0.0008 FIRE: 4 13:21:41 -1201.420574* 0.0007 FIRE: 5 13:21:41 -1201.420575* 0.0006 FIRE: 6 13:21:41 -1201.420575* 0.0005 FIRE: 7 13:21:41 -1201.420576* 0.0004 FIRE: 8 13:21:41 -1201.420576* 0.0003 FIRE: 9 13:21:41 -1201.420577* 0.0004 FIRE: 10 13:21:41 -1201.420577* 0.0004 FIRE: 11 13:21:41 -1201.420577* 0.0004 FIRE: 12 13:21:41 -1201.420577* 0.0004 FIRE: 13 13:21:41 -1201.420577* 0.0004 FIRE: 14 13:21:41 -1201.420577* 0.0003 FIRE: 15 13:21:41 -1201.420577* 0.0003 FIRE: 16 13:21:41 -1201.420577* 0.0003 FIRE: 17 13:21:41 -1201.420577* 0.0002 FIRE: 18 13:21:41 -1201.420577* 0.0002 FIRE: 19 13:21:41 -1201.420577* 0.0001 FIRE: 20 13:21:41 -1201.420577* 0.0001 Optimization terminated successfully. Current function value: 1.768943 Iterations: 371 Function evaluations: 692 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7689428444016357 Vacancy Formation Energy (unrelaxed): 1.8916033064901967 Unrelaxed Cell Volume: 4358.335238674292 Relaxed Cell Volume: 4350.630277935015 Relaxation Volume: 7.70496073927643 Relaxed Cell Vector: [14.578235698474579, -7.289117866086676, 12.625122370205354, 9.927346680851054e-07, -3.0228158935372106e-08, 23.638045062967123] Unrelaxed Cell Vector: [14.552419702755282, -7.276209851377641, 12.60276514911926, 0.0, 0.0, 23.764001863049927] Relaxed Cell: [[ 1.45782357e+01 0.00000000e+00 0.00000000e+00] [-7.28911787e+00 1.26251224e+01 0.00000000e+00] [ 9.92734668e-07 -3.02281589e-08 2.36380451e+01]] Unrelaxed Cell: [[14.5524197 0. 0. ] [-7.27620985 12.60276515 0. ] [ 0. 0. 23.76400186]] Supercell Size: 6 Unrelaxed Cell: [[17.46290364 0. 0. ] [-8.73145182 15.12331818 0. ] [ 0. 0. 28.51680224]] Unrelaxed Cell Vector: [17.462903643306337, -8.731451821653168, 15.123318178943114, 0.0, 0.0, 28.51680223565991] Unrelaxed Cell Energy: -2087.4613360067374 Energy of Unrelaxed Cell With Vacancy: -2087.4613360067374 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:02 -2080.737646* 0.1818 FIRE: 1 13:22:02 -2080.743765* 0.1702 FIRE: 2 13:22:02 -2080.754359* 0.1478 FIRE: 3 13:22:02 -2080.766668* 0.1165 FIRE: 4 13:22:02 -2080.777711* 0.0789 FIRE: 5 13:22:02 -2080.785297* 0.0497 FIRE: 6 13:22:02 -2080.788891* 0.0422 FIRE: 7 13:22:02 -2080.789727* 0.0547 FIRE: 8 13:22:02 -2080.789963* 0.0536 FIRE: 9 13:22:03 -2080.790417* 0.0513 FIRE: 10 13:22:03 -2080.791049* 0.0480 FIRE: 11 13:22:03 -2080.791810* 0.0436 FIRE: 12 13:22:03 -2080.792638* 0.0384 FIRE: 13 13:22:03 -2080.793470* 0.0324 FIRE: 14 13:22:03 -2080.794243* 0.0258 FIRE: 15 13:22:03 -2080.794970* 0.0180 FIRE: 16 13:22:03 -2080.795562* 0.0129 FIRE: 17 13:22:03 -2080.795945* 0.0138 FIRE: 18 13:22:03 -2080.796104* 0.0207 FIRE: 19 13:22:03 -2080.796117* 0.0205 FIRE: 20 13:22:03 -2080.796142* 0.0202 FIRE: 21 13:22:03 -2080.796179* 0.0197 FIRE: 22 13:22:03 -2080.796226* 0.0191 FIRE: 23 13:22:04 -2080.796282* 0.0184 FIRE: 24 13:22:04 -2080.796344* 0.0175 FIRE: 25 13:22:04 -2080.796411* 0.0165 FIRE: 26 13:22:04 -2080.796488* 0.0153 FIRE: 27 13:22:04 -2080.796574* 0.0138 FIRE: 28 13:22:04 -2080.796667* 0.0120 FIRE: 29 13:22:04 -2080.796762* 0.0099 FIRE: 30 13:22:04 -2080.796858* 0.0075 FIRE: 31 13:22:04 -2080.796951* 0.0058 FIRE: 32 13:22:04 -2080.797044* 0.0059 FIRE: 33 13:22:04 -2080.797141* 0.0062 FIRE: 34 13:22:04 -2080.797244* 0.0059 FIRE: 35 13:22:04 -2080.797352* 0.0049 FIRE: 36 13:22:04 -2080.797455* 0.0036 FIRE: 37 13:22:04 -2080.797530* 0.0036 FIRE: 38 13:22:04 -2080.797564* 0.0034 FIRE: 39 13:22:04 -2080.797566* 0.0045 FIRE: 40 13:22:05 -2080.797570* 0.0044 FIRE: 41 13:22:05 -2080.797579* 0.0042 FIRE: 42 13:22:05 -2080.797591* 0.0038 FIRE: 43 13:22:05 -2080.797604* 0.0034 FIRE: 44 13:22:05 -2080.797617* 0.0029 FIRE: 45 13:22:05 -2080.797628* 0.0025 FIRE: 46 13:22:05 -2080.797639* 0.0024 FIRE: 47 13:22:05 -2080.797647* 0.0022 FIRE: 48 13:22:05 -2080.797655* 0.0020 FIRE: 49 13:22:05 -2080.797663* 0.0019 FIRE: 50 13:22:05 -2080.797669* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.726067 Iterations: 225 Function evaluations: 451 Current VFE: 1.7260667925447706 Energy of Supercell: -2087.4613360067374 Unrelaxed Cell Volume: 7531.2032924291825 Current Relaxed Cell Volume: 7523.452379079213 Current Relaxation Volume: 7.750913349969778 Current Cell: [[ 1.74978770e+01 0.00000000e+00 0.00000000e+00] [-8.74893860e+00 1.51536066e+01 0.00000000e+00] [ 1.02441287e-04 1.54569084e-05 2.83736892e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:38 -2080.903183* 0.0150 FIRE: 1 13:22:38 -2080.903203* 0.0143 FIRE: 2 13:22:38 -2080.903238* 0.0128 FIRE: 3 13:22:38 -2080.903282* 0.0109 FIRE: 4 13:22:38 -2080.903328* 0.0085 FIRE: 5 13:22:38 -2080.903368* 0.0059 FIRE: 6 13:22:38 -2080.903399* 0.0046 FIRE: 7 13:22:38 -2080.903421* 0.0057 FIRE: 8 13:22:38 -2080.903437* 0.0061 FIRE: 9 13:22:38 -2080.903450* 0.0056 FIRE: 10 13:22:38 -2080.903458* 0.0042 FIRE: 11 13:22:38 -2080.903461* 0.0032 FIRE: 12 13:22:38 -2080.903462* 0.0031 FIRE: 13 13:22:38 -2080.903464* 0.0030 FIRE: 14 13:22:38 -2080.903467* 0.0028 FIRE: 15 13:22:38 -2080.903471* 0.0025 FIRE: 16 13:22:38 -2080.903474* 0.0022 FIRE: 17 13:22:38 -2080.903478* 0.0018 FIRE: 18 13:22:38 -2080.903481* 0.0013 FIRE: 19 13:22:38 -2080.903484* 0.0008 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.725765 Iterations: 196 Function evaluations: 412 Current VFE: 1.7257651993049876 Energy of Supercell: -2087.4613360067374 Unrelaxed Cell Volume: 7531.2032924291825 Current Relaxed Cell Volume: 7523.429465789752 Current Relaxation Volume: 7.773826639430808 Current Cell: [[ 1.74979768e+01 0.00000000e+00 0.00000000e+00] [-8.74898863e+00 1.51536921e+01 0.00000000e+00] [ 1.04237872e-04 1.55883338e-05 2.83732810e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:05 -2080.903484* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.725765 Iterations: 214 Function evaluations: 437 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:32 -2080.903484* 0.0008 FIRE: 1 13:23:32 -2080.903485* 0.0008 FIRE: 2 13:23:32 -2080.903485* 0.0007 FIRE: 3 13:23:32 -2080.903486* 0.0006 FIRE: 4 13:23:32 -2080.903486* 0.0006 FIRE: 5 13:23:32 -2080.903487* 0.0005 FIRE: 6 13:23:32 -2080.903488* 0.0004 FIRE: 7 13:23:32 -2080.903489* 0.0004 FIRE: 8 13:23:32 -2080.903489* 0.0003 FIRE: 9 13:23:32 -2080.903490* 0.0002 FIRE: 10 13:23:32 -2080.903490* 0.0003 FIRE: 11 13:23:32 -2080.903490* 0.0004 FIRE: 12 13:23:32 -2080.903490* 0.0004 FIRE: 13 13:23:32 -2080.903490* 0.0004 FIRE: 14 13:23:32 -2080.903490* 0.0004 FIRE: 15 13:23:32 -2080.903490* 0.0003 FIRE: 16 13:23:32 -2080.903490* 0.0003 FIRE: 17 13:23:32 -2080.903490* 0.0003 FIRE: 18 13:23:32 -2080.903490* 0.0002 FIRE: 19 13:23:33 -2080.903490* 0.0002 FIRE: 20 13:23:33 -2080.903490* 0.0001 Optimization terminated successfully. Current function value: 1.725759 Iterations: 278 Function evaluations: 589 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7257592321066113 Vacancy Formation Energy (unrelaxed): 1.8916033064929252 Unrelaxed Cell Volume: 7531.2032924291825 Relaxed Cell Volume: 7523.429465789752 Relaxation Volume: 7.773826639430808 Relaxed Cell Vector: [17.497970406704717, -8.748984989623695, 15.153686511487134, 2.015383608156112e-06, 2.3761317150756898e-05, 28.37330183791969] Unrelaxed Cell Vector: [17.462903643306337, -8.731451821653168, 15.123318178943114, 0.0, 0.0, 28.51680223565991] Relaxed Cell: [[ 1.74979704e+01 0.00000000e+00 0.00000000e+00] [-8.74898499e+00 1.51536865e+01 0.00000000e+00] [ 2.01538361e-06 2.37613172e-05 2.83733018e+01]] Unrelaxed Cell: [[17.46290364 0. 0. ] [-8.73145182 15.12331818 0. ] [ 0. 0. 28.51680224]] Supercell Size: 7 Unrelaxed Cell: [[ 20.37338758 0. 0. ] [-10.18669379 17.64387121 0. ] [ 0. 0. 33.26960261]] Unrelaxed Cell Vector: [20.373387583857394, -10.186693791928697, 17.643871208766967, 0.0, 0.0, 33.2696026082699] Unrelaxed Cell Energy: -3314.811288195949 Energy of Unrelaxed Cell With Vacancy: -3314.811288195949 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:24:05 -3308.087598* 0.1818 FIRE: 1 13:24:05 -3308.093717* 0.1702 FIRE: 2 13:24:05 -3308.104311* 0.1478 FIRE: 3 13:24:06 -3308.116620* 0.1165 FIRE: 4 13:24:06 -3308.127669* 0.0789 FIRE: 5 13:24:06 -3308.135279* 0.0497 FIRE: 6 13:24:06 -3308.138937* 0.0422 FIRE: 7 13:24:06 -3308.139897* 0.0547 FIRE: 8 13:24:06 -3308.140140* 0.0536 FIRE: 9 13:24:06 -3308.140607* 0.0513 FIRE: 10 13:24:06 -3308.141260* 0.0480 FIRE: 11 13:24:06 -3308.142047* 0.0437 FIRE: 12 13:24:06 -3308.142907* 0.0385 FIRE: 13 13:24:06 -3308.143776* 0.0326 FIRE: 14 13:24:06 -3308.144593* 0.0260 FIRE: 15 13:24:06 -3308.145374* 0.0207 FIRE: 16 13:24:06 -3308.146036* 0.0160 FIRE: 17 13:24:06 -3308.146505* 0.0136 FIRE: 18 13:24:06 -3308.146766* 0.0205 FIRE: 19 13:24:06 -3308.146892* 0.0257 FIRE: 20 13:24:06 -3308.146917* 0.0254 FIRE: 21 13:24:07 -3308.146964* 0.0248 FIRE: 22 13:24:07 -3308.147033* 0.0240 FIRE: 23 13:24:07 -3308.147119* 0.0229 FIRE: 24 13:24:07 -3308.147218* 0.0216 FIRE: 25 13:24:07 -3308.147326* 0.0200 FIRE: 26 13:24:07 -3308.147438* 0.0182 FIRE: 27 13:24:07 -3308.147559* 0.0161 FIRE: 28 13:24:07 -3308.147686* 0.0135 FIRE: 29 13:24:07 -3308.147808* 0.0104 FIRE: 30 13:24:07 -3308.147919* 0.0081 FIRE: 31 13:24:07 -3308.148012* 0.0062 FIRE: 32 13:24:07 -3308.148091* 0.0065 FIRE: 33 13:24:07 -3308.148166* 0.0074 FIRE: 34 13:24:07 -3308.148252* 0.0077 FIRE: 35 13:24:07 -3308.148358* 0.0082 FIRE: 36 13:24:07 -3308.148478* 0.0073 FIRE: 37 13:24:07 -3308.148586* 0.0055 FIRE: 38 13:24:08 -3308.148645* 0.0034 FIRE: 39 13:24:08 -3308.148645* 0.0042 FIRE: 40 13:24:08 -3308.148650* 0.0040 FIRE: 41 13:24:08 -3308.148660* 0.0037 FIRE: 42 13:24:08 -3308.148673* 0.0034 FIRE: 43 13:24:08 -3308.148688* 0.0030 FIRE: 44 13:24:08 -3308.148703* 0.0026 FIRE: 45 13:24:08 -3308.148715* 0.0021 FIRE: 46 13:24:08 -3308.148726* 0.0019 FIRE: 47 13:24:08 -3308.148736* 0.0019 FIRE: 48 13:24:08 -3308.148746* 0.0021 FIRE: 49 13:24:08 -3308.148756* 0.0021 FIRE: 50 13:24:08 -3308.148769* 0.0018 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.665667 Iterations: 208 Function evaluations: 434 Current VFE: 1.6656669321828304 Energy of Supercell: -3314.811288195949 Unrelaxed Cell Volume: 11959.271894922247 Current Relaxed Cell Volume: 11951.41769707838 Current Relaxation Volume: 7.854197843867951 Current Cell: [[ 2.04166572e+01 0.00000000e+00 0.00000000e+00] [-1.02083280e+01 1.76813438e+01 0.00000000e+00] [ 1.26885894e-04 -6.18043779e-05 3.31069764e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:24:46 -3308.313535* 0.0145 FIRE: 1 13:24:46 -3308.313555* 0.0138 FIRE: 2 13:24:47 -3308.313591* 0.0124 FIRE: 3 13:24:47 -3308.313637* 0.0105 FIRE: 4 13:24:47 -3308.313684* 0.0082 FIRE: 5 13:24:47 -3308.313725* 0.0058 FIRE: 6 13:24:47 -3308.313759* 0.0046 FIRE: 7 13:24:47 -3308.313783* 0.0057 FIRE: 8 13:24:47 -3308.313804* 0.0062 FIRE: 9 13:24:47 -3308.313821* 0.0058 FIRE: 10 13:24:47 -3308.313835* 0.0044 FIRE: 11 13:24:47 -3308.313843* 0.0029 FIRE: 12 13:24:47 -3308.313846* 0.0028 FIRE: 13 13:24:47 -3308.313847* 0.0027 FIRE: 14 13:24:47 -3308.313850* 0.0026 FIRE: 15 13:24:47 -3308.313854* 0.0024 FIRE: 16 13:24:47 -3308.313858* 0.0021 FIRE: 17 13:24:47 -3308.313863* 0.0018 FIRE: 18 13:24:47 -3308.313867* 0.0016 FIRE: 19 13:24:47 -3308.313870* 0.0014 FIRE: 20 13:24:47 -3308.313874* 0.0011 FIRE: 21 13:24:47 -3308.313876* 0.0007 Relaxation Completed. Steps: 21 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.665325 Iterations: 316 Function evaluations: 587 Current VFE: 1.6653250358622245 Energy of Supercell: -3314.811288195949 Unrelaxed Cell Volume: 11959.271894922247 Current Relaxed Cell Volume: 11951.398028184927 Current Relaxation Volume: 7.873866737319986 Current Cell: [[ 2.04167323e+01 0.00000000e+00 0.00000000e+00] [-1.02083657e+01 1.76814092e+01 0.00000000e+00] [ 3.54260803e-05 -9.58725952e-05 3.31066776e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:25:34 -3308.313877* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.665325 Iterations: 272 Function evaluations: 528 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:26:12 -3308.313877* 0.0007 FIRE: 1 13:26:12 -3308.313877* 0.0007 FIRE: 2 13:26:13 -3308.313878* 0.0006 FIRE: 3 13:26:13 -3308.313878* 0.0005 FIRE: 4 13:26:13 -3308.313879* 0.0004 FIRE: 5 13:26:13 -3308.313879* 0.0004 FIRE: 6 13:26:13 -3308.313880* 0.0003 FIRE: 7 13:26:13 -3308.313880* 0.0003 FIRE: 8 13:26:13 -3308.313881* 0.0003 FIRE: 9 13:26:13 -3308.313882* 0.0003 FIRE: 10 13:26:13 -3308.313882* 0.0002 FIRE: 11 13:26:13 -3308.313883* 0.0002 FIRE: 12 13:26:13 -3308.313883* 0.0004 FIRE: 13 13:26:13 -3308.313883* 0.0005 FIRE: 14 13:26:13 -3308.313883* 0.0004 FIRE: 15 13:26:13 -3308.313883* 0.0003 FIRE: 16 13:26:13 -3308.313883* 0.0003 FIRE: 17 13:26:14 -3308.313883* 0.0003 FIRE: 18 13:26:14 -3308.313883* 0.0002 FIRE: 19 13:26:14 -3308.313884* 0.0002 FIRE: 20 13:26:14 -3308.313884* 0.0002 Optimization terminated successfully. Current function value: 1.665318 Iterations: 274 Function evaluations: 578 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.6653182042532535 Vacancy Formation Energy (unrelaxed): 1.8916033064911062 Unrelaxed Cell Volume: 11959.271894922247 Relaxed Cell Volume: 11951.398028184927 Relaxation Volume: 7.873866737319986 Relaxed Cell Vector: [20.41672911557054, -10.208364371827185, 17.681405739141045, 5.168625393974638e-05, -7.1451594223738306e-06, 33.10668890676966] Unrelaxed Cell Vector: [20.373387583857394, -10.186693791928697, 17.643871208766967, 0.0, 0.0, 33.2696026082699] Relaxed Cell: [[ 2.04167291e+01 0.00000000e+00 0.00000000e+00] [-1.02083644e+01 1.76814057e+01 0.00000000e+00] [ 5.16862539e-05 -7.14515942e-06 3.31066889e+01]] Unrelaxed Cell: [[ 20.37338758 0. 0. ] [-10.18669379 17.64387121 0. ] [ 0. 0. 33.26960261]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8916033064901967, 1.8916033064929252, 1.8916033064911062] Formation Energy By Size: [1.7689428444016357, 1.7257592321066113, 1.6653182042532535] Relaxation Volume By Size: [7.70496073927643, 7.773826639430808, 7.873866737319986] [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: [1.89160331 1.89160331] Fitting Results: (array([ 1.89160331e+00, -8.09556923e-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: [1.76894284 1.72575923] Fitting Results: (array([ 1.66644108, 12.81272013]), 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: [7.70496074 7.77382664] Fitting Results: (array([ 7.86842266, -20.43273961]), 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: [1.89160331 1.89160331] Fitting Results: (array([1.89160331e+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: [1.72575923 1.6653182 ] Fitting Results: (array([ 1.56252087, 35.25948718]), 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: [7.77382664 7.87386674] Fitting Results: (array([ 8.04401368, -58.36039978]), 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: [1.89160331 1.89160331 1.89160331] Fitting Results: (array([ 1.89160331e+00, -2.66583126e-10]), array([2.90938178e-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: [1.76894284 1.72575923 1.6653182 ] Fitting Results: (array([ 1.6198539 , 19.32820836]), array([0.00041887]), 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: [7.70496074 7.77382664 7.87386674] Fitting Results: (array([ 7.94713968, -31.44177368]), array([0.00119588]), 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: [1.89160331 1.89160331 1.89160331] Fitting Results: (array([ 1.89160331e+00, 1.10944066e-08, -4.84320569e-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: [1.76894284 1.72575923 1.6653182 ] Fitting Results: (array([ 1.45357225, 155.64770724, -581.13191478]), 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: [7.70496074 7.77382664 7.87386674] Fitting Results: (array([ 8.22810103, -261.77693146, 981.92197281]), 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: [1.89160331 1.89160331 1.89160331] Fitting Results: (array([ 1.89160331e+00, 5.63804546e-09, -1.13537159e-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: [1.76894284 1.72575923 1.6653182 ] Fitting Results: (array([ 1.4834674 , 90.17731816, -1362.32220569]), 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: [7.70496074 7.77382664 7.87386674] Fitting Results: (array([ 8.17758805, -151.15348784, 2301.87686099]), 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: [1.89160331 1.89160331 1.89160331] Fitting Results: (array([ 1.89160331e+00, 3.83717021e-09, -3.67925277e-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: [1.76894284 1.72575923 1.6653182 ] Fitting Results: (array([ 1.50293358e+00, 6.85687772e+01, -4.41470246e+03]), 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: [7.70496074 7.77382664 7.87386674] Fitting Results: (array([ 8.1446966 , -114.64215426, 7459.39646821]), 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: [[1.8916033064966733, 1.8916033064880124], [1.8916033064927908], [1.8916033064789322], [1.891603306481424], [1.891603306483047]] Formation Energy Fits By Size: [[1.6664410833497096, 1.562520865542031], [1.6198539020463614], [1.4535722500984973], [1.4834674049303203], [1.5029335846890053]] Relaxation Volume Fits By Size: [[7.868422656126384, 8.044013675462212], [7.947139683723238], [8.228101034443315], [8.177588046490992], [8.144696599393303]] [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" 1.8916033064880124 "source-unit" "eV" "source-std-uncert-value" 6.831608970975717e-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" 2.9104839405510563 "source-unit" "angstrom" } "host-b" { "source-value" 2.910483940551056 "source-unit" "angstrom" } "host-c" { "source-value" 4.752800372609985 "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" 4.832086425941207 "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" 2.9104839405510563 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.910483940551056 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.752800372609985 "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" 1.562520865542031 "source-unit" "eV" "source-std-uncert-value" 0.10894861565772132 } "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" 2.9104839405510563 "source-unit" "angstrom" } "host-b" { "source-value" 2.910483940551056 "source-unit" "angstrom" } "host-c" { "source-value" 4.752800372609985 "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" 4.832086425941207 "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" 2.9104839405510563 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.910483940551056 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.752800372609985 "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" 8.044013675462212 "source-unit" "angstrom^3" "source-std-uncert-value" 0.18408742379520693 } "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" 2.9104839405510563 "source-unit" "angstrom" } "host-b" { "source-value" 2.910483940551056 "source-unit" "angstrom" } "host-c" { "source-value" 4.752800372609985 "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" ] } } ]