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_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002 [2.906125765526667, 4.745683502596989] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.53062883 0. 0. ] [-7.26531441 12.5838937 0. ] [ 0. 0. 23.72841751]] Unrelaxed Cell Vector: [14.530628827633334, -7.265314413816667, 12.583893697692963, 0.0, 0.0, 23.728417512984944] Unrelaxed Cell Energy: -1216.4814047566242 Energy of Unrelaxed Cell With Vacancy: -1216.4814047566242 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:31 -1210.113070* 0.1404 FIRE: 1 13:21:31 -1210.115909* 0.1322 FIRE: 2 13:21:31 -1210.121039* 0.1165 FIRE: 3 13:21:31 -1210.127490* 0.0944 FIRE: 4 13:21:31 -1210.134104* 0.0675 FIRE: 5 13:21:31 -1210.139805* 0.0410 FIRE: 6 13:21:31 -1210.143860* 0.0342 FIRE: 7 13:21:31 -1210.146067* 0.0261 FIRE: 8 13:21:31 -1210.146749* 0.0324 FIRE: 9 13:21:31 -1210.146832* 0.0314 FIRE: 10 13:21:31 -1210.146990* 0.0297 FIRE: 11 13:21:31 -1210.147211* 0.0270 FIRE: 12 13:21:31 -1210.147478* 0.0236 FIRE: 13 13:21:31 -1210.147770* 0.0196 FIRE: 14 13:21:31 -1210.148067* 0.0156 FIRE: 15 13:21:31 -1210.148347* 0.0125 FIRE: 16 13:21:31 -1210.148618* 0.0090 FIRE: 17 13:21:31 -1210.148851* 0.0061 FIRE: 18 13:21:31 -1210.149023* 0.0088 FIRE: 19 13:21:31 -1210.149131* 0.0146 FIRE: 20 13:21:31 -1210.149200* 0.0189 FIRE: 21 13:21:31 -1210.149275* 0.0209 FIRE: 22 13:21:31 -1210.149394* 0.0202 FIRE: 23 13:21:31 -1210.149566* 0.0165 FIRE: 24 13:21:31 -1210.149747* 0.0098 FIRE: 25 13:21:31 -1210.149849* 0.0044 FIRE: 26 13:21:31 -1210.149798* 0.0077 FIRE: 27 13:21:31 -1210.149807* 0.0074 FIRE: 28 13:21:31 -1210.149822* 0.0066 FIRE: 29 13:21:31 -1210.149841* 0.0055 FIRE: 30 13:21:31 -1210.149862* 0.0042 FIRE: 31 13:21:31 -1210.149880* 0.0028 FIRE: 32 13:21:31 -1210.149894* 0.0017 FIRE: 33 13:21:31 -1210.149902* 0.0014 FIRE: 34 13:21:31 -1210.149906* 0.0022 FIRE: 35 13:21:31 -1210.149908* 0.0028 FIRE: 36 13:21:31 -1210.149908* 0.0027 FIRE: 37 13:21:31 -1210.149909* 0.0026 FIRE: 38 13:21:31 -1210.149911* 0.0025 FIRE: 39 13:21:31 -1210.149913* 0.0023 FIRE: 40 13:21:31 -1210.149915* 0.0020 FIRE: 41 13:21:31 -1210.149917* 0.0018 FIRE: 42 13:21:31 -1210.149919* 0.0015 FIRE: 43 13:21:31 -1210.149921* 0.0012 FIRE: 44 13:21:31 -1210.149923* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.163091 Iterations: 204 Function evaluations: 429 Current VFE: 1.1630911390320762 Energy of Supercell: -1216.4814047566242 Unrelaxed Cell Volume: 4338.785954019976 Current Relaxed Cell Volume: 4328.744125446271 Current Relaxation Volume: 10.041828573705061 Current Cell: [[ 1.45995026e+01 0.00000000e+00 0.00000000e+00] [-7.29975065e+00 1.26435400e+01 0.00000000e+00] [ 6.00527995e-05 5.90104589e-05 2.34506654e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:36 -1210.452388* 0.0288 FIRE: 1 13:21:36 -1210.452457* 0.0276 FIRE: 2 13:21:36 -1210.452583* 0.0253 FIRE: 3 13:21:36 -1210.452748* 0.0220 FIRE: 4 13:21:36 -1210.452925* 0.0180 FIRE: 5 13:21:36 -1210.453091* 0.0136 FIRE: 6 13:21:37 -1210.453229* 0.0093 FIRE: 7 13:21:37 -1210.453330* 0.0081 FIRE: 8 13:21:37 -1210.453400* 0.0090 FIRE: 9 13:21:37 -1210.453438* 0.0088 FIRE: 10 13:21:37 -1210.453447* 0.0072 FIRE: 11 13:21:37 -1210.453450* 0.0071 FIRE: 12 13:21:37 -1210.453456* 0.0067 FIRE: 13 13:21:37 -1210.453465* 0.0062 FIRE: 14 13:21:37 -1210.453475* 0.0056 FIRE: 15 13:21:37 -1210.453486* 0.0048 FIRE: 16 13:21:37 -1210.453498* 0.0040 FIRE: 17 13:21:37 -1210.453508* 0.0031 FIRE: 18 13:21:37 -1210.453517* 0.0020 FIRE: 19 13:21:37 -1210.453524* 0.0014 FIRE: 20 13:21:37 -1210.453528* 0.0011 FIRE: 21 13:21:37 -1210.453529* 0.0019 FIRE: 22 13:21:37 -1210.453529* 0.0019 FIRE: 23 13:21:37 -1210.453529* 0.0018 FIRE: 24 13:21:37 -1210.453529* 0.0018 FIRE: 25 13:21:37 -1210.453530* 0.0017 FIRE: 26 13:21:37 -1210.453530* 0.0016 FIRE: 27 13:21:37 -1210.453531* 0.0014 FIRE: 28 13:21:37 -1210.453532* 0.0013 FIRE: 29 13:21:37 -1210.453532* 0.0011 FIRE: 30 13:21:37 -1210.453533* 0.0009 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.161941 Iterations: 171 Function evaluations: 373 Current VFE: 1.1619414314479855 Energy of Supercell: -1216.4814047566242 Unrelaxed Cell Volume: 4338.785954019976 Current Relaxed Cell Volume: 4328.693948642153 Current Relaxation Volume: 10.092005377822716 Current Cell: [[ 1.45997566e+01 0.00000000e+00 0.00000000e+00] [-7.29987801e+00 1.26437600e+01 0.00000000e+00] [ 6.02156030e-05 6.01921126e-05 2.34495776e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:39 -1210.453538* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.161941 Iterations: 240 Function evaluations: 476 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:45 -1210.453538* 0.0010 FIRE: 1 13:21:45 -1210.453538* 0.0009 FIRE: 2 13:21:45 -1210.453538* 0.0009 FIRE: 3 13:21:45 -1210.453539* 0.0007 FIRE: 4 13:21:45 -1210.453539* 0.0006 FIRE: 5 13:21:45 -1210.453540* 0.0004 FIRE: 6 13:21:45 -1210.453540* 0.0004 FIRE: 7 13:21:45 -1210.453540* 0.0005 FIRE: 8 13:21:45 -1210.453541* 0.0006 FIRE: 9 13:21:45 -1210.453541* 0.0006 FIRE: 10 13:21:45 -1210.453541* 0.0005 FIRE: 11 13:21:45 -1210.453541* 0.0003 FIRE: 12 13:21:45 -1210.453542* 0.0001 FIRE: 13 13:21:45 -1210.453542* 0.0001 FIRE: 14 13:21:45 -1210.453542* 0.0001 FIRE: 15 13:21:45 -1210.453542* 0.0001 FIRE: 16 13:21:45 -1210.453542* 0.0001 FIRE: 17 13:21:45 -1210.453542* 0.0001 FIRE: 18 13:21:45 -1210.453542* 0.0001 FIRE: 19 13:21:45 -1210.453542* 0.0000 FIRE: 20 13:21:45 -1210.453542* 0.0000 Optimization terminated successfully. Current function value: 1.161937 Iterations: 401 Function evaluations: 748 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.1619374995975704 Vacancy Formation Energy (unrelaxed): 1.5024090706906463 Unrelaxed Cell Volume: 4338.785954019976 Relaxed Cell Volume: 4328.693948642153 Relaxation Volume: 10.092005377822716 Relaxed Cell Vector: [14.599764303650419, -7.299882376359001, 12.643767043387182, 9.562073615821095e-08, -4.2850306843120236e-07, 23.44953776927667] Unrelaxed Cell Vector: [14.530628827633334, -7.265314413816667, 12.583893697692963, 0.0, 0.0, 23.728417512984944] Relaxed Cell: [[ 1.45997643e+01 0.00000000e+00 0.00000000e+00] [-7.29988238e+00 1.26437670e+01 0.00000000e+00] [ 9.56207362e-08 -4.28503068e-07 2.34495378e+01]] Unrelaxed Cell: [[14.53062883 0. 0. ] [-7.26531441 12.5838937 0. ] [ 0. 0. 23.72841751]] Supercell Size: 6 Unrelaxed Cell: [[17.43675459 0. 0. ] [-8.7183773 15.10067244 0. ] [ 0. 0. 28.47410102]] Unrelaxed Cell Vector: [17.43675459316, -8.71837729658, 15.100672437231555, 0.0, 0.0, 28.47410101558193] Unrelaxed Cell Energy: -2102.079867419344 Energy of Unrelaxed Cell With Vacancy: -2102.079867419344 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:51 -2095.711533* 0.1404 FIRE: 1 13:21:51 -2095.714374* 0.1322 FIRE: 2 13:21:51 -2095.719522* 0.1165 FIRE: 3 13:21:51 -2095.726035* 0.0944 FIRE: 4 13:21:51 -2095.732789* 0.0675 FIRE: 5 13:21:51 -2095.738748* 0.0414 FIRE: 6 13:21:51 -2095.743210* 0.0352 FIRE: 7 13:21:51 -2095.745968* 0.0265 FIRE: 8 13:21:51 -2095.747342* 0.0328 FIRE: 9 13:21:51 -2095.747465* 0.0412 FIRE: 10 13:21:51 -2095.747577* 0.0401 FIRE: 11 13:21:51 -2095.747790* 0.0379 FIRE: 12 13:21:51 -2095.748086* 0.0346 FIRE: 13 13:21:51 -2095.748438* 0.0305 FIRE: 14 13:21:51 -2095.748815* 0.0255 FIRE: 15 13:21:51 -2095.749186* 0.0199 FIRE: 16 13:21:51 -2095.749522* 0.0139 FIRE: 17 13:21:51 -2095.749824* 0.0080 FIRE: 18 13:21:51 -2095.750052* 0.0059 FIRE: 19 13:21:51 -2095.750179* 0.0078 FIRE: 20 13:21:51 -2095.750213* 0.0139 FIRE: 21 13:21:51 -2095.750220* 0.0137 FIRE: 22 13:21:51 -2095.750234* 0.0133 FIRE: 23 13:21:51 -2095.750253* 0.0128 FIRE: 24 13:21:51 -2095.750278* 0.0120 FIRE: 25 13:21:51 -2095.750307* 0.0111 FIRE: 26 13:21:51 -2095.750339* 0.0101 FIRE: 27 13:21:51 -2095.750373* 0.0089 FIRE: 28 13:21:51 -2095.750410* 0.0075 FIRE: 29 13:21:51 -2095.750450* 0.0058 FIRE: 30 13:21:51 -2095.750491* 0.0039 FIRE: 31 13:21:51 -2095.750531* 0.0023 FIRE: 32 13:21:51 -2095.750568* 0.0023 FIRE: 33 13:21:51 -2095.750604* 0.0030 FIRE: 34 13:21:51 -2095.750640* 0.0036 FIRE: 35 13:21:51 -2095.750682* 0.0041 FIRE: 36 13:21:51 -2095.750732* 0.0041 FIRE: 37 13:21:51 -2095.750790* 0.0037 FIRE: 38 13:21:51 -2095.750846* 0.0026 FIRE: 39 13:21:51 -2095.750886* 0.0017 FIRE: 40 13:21:51 -2095.750899* 0.0036 FIRE: 41 13:21:51 -2095.750900* 0.0034 FIRE: 42 13:21:51 -2095.750902* 0.0031 FIRE: 43 13:21:51 -2095.750904* 0.0027 FIRE: 44 13:21:51 -2095.750906* 0.0022 FIRE: 45 13:21:51 -2095.750908* 0.0015 FIRE: 46 13:21:51 -2095.750910* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.946948 Iterations: 219 Function evaluations: 454 Current VFE: 0.946947998756059 Energy of Supercell: -2102.079867419344 Unrelaxed Cell Volume: 7497.422128546525 Current Relaxed Cell Volume: 7486.723156689842 Current Relaxation Volume: 10.698971856682874 Current Cell: [[ 1.75245886e+01 0.00000000e+00 0.00000000e+00] [-8.76229431e+00 1.51767394e+01 0.00000000e+00] [ 1.29457115e-04 2.57563104e-05 2.81491616e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:56 -2096.266994* 0.0282 FIRE: 1 13:21:56 -2096.267062* 0.0270 FIRE: 2 13:21:56 -2096.267187* 0.0248 FIRE: 3 13:21:57 -2096.267351* 0.0217 FIRE: 4 13:21:57 -2096.267528* 0.0180 FIRE: 5 13:21:57 -2096.267697* 0.0138 FIRE: 6 13:21:57 -2096.267840* 0.0097 FIRE: 7 13:21:57 -2096.267947* 0.0085 FIRE: 8 13:21:57 -2096.268026* 0.0093 FIRE: 9 13:21:57 -2096.268073* 0.0090 FIRE: 10 13:21:57 -2096.268091* 0.0072 FIRE: 11 13:21:57 -2096.268095* 0.0071 FIRE: 12 13:21:57 -2096.268101* 0.0068 FIRE: 13 13:21:57 -2096.268110* 0.0063 FIRE: 14 13:21:57 -2096.268120* 0.0057 FIRE: 15 13:21:57 -2096.268132* 0.0050 FIRE: 16 13:21:57 -2096.268143* 0.0042 FIRE: 17 13:21:57 -2096.268154* 0.0033 FIRE: 18 13:21:57 -2096.268164* 0.0022 FIRE: 19 13:21:57 -2096.268173* 0.0015 FIRE: 20 13:21:57 -2096.268178* 0.0012 FIRE: 21 13:21:57 -2096.268181* 0.0019 FIRE: 22 13:21:57 -2096.268181* 0.0027 FIRE: 23 13:21:57 -2096.268181* 0.0027 FIRE: 24 13:21:57 -2096.268182* 0.0026 FIRE: 25 13:21:57 -2096.268182* 0.0025 FIRE: 26 13:21:57 -2096.268183* 0.0023 FIRE: 27 13:21:57 -2096.268185* 0.0021 FIRE: 28 13:21:57 -2096.268186* 0.0019 FIRE: 29 13:21:57 -2096.268187* 0.0017 FIRE: 30 13:21:57 -2096.268188* 0.0014 FIRE: 31 13:21:57 -2096.268190* 0.0011 FIRE: 32 13:21:57 -2096.268191* 0.0008 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.945748 Iterations: 305 Function evaluations: 574 Current VFE: 0.9457481549043223 Energy of Supercell: -2102.079867419344 Unrelaxed Cell Volume: 7497.422128546525 Current Relaxed Cell Volume: 7486.674586771857 Current Relaxation Volume: 10.747541774667297 Current Cell: [[ 1.75247716e+01 0.00000000e+00 0.00000000e+00] [-8.76238600e+00 1.51768973e+01 0.00000000e+00] [ 7.44765471e-06 4.58111510e-05 2.81483924e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:08 -2096.268194* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.945748 Iterations: 201 Function evaluations: 418 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:12 -2096.268194* 0.0008 FIRE: 1 13:22:12 -2096.268194* 0.0008 FIRE: 2 13:22:12 -2096.268194* 0.0008 FIRE: 3 13:22:12 -2096.268195* 0.0007 FIRE: 4 13:22:12 -2096.268195* 0.0006 FIRE: 5 13:22:12 -2096.268196* 0.0005 FIRE: 6 13:22:12 -2096.268196* 0.0004 FIRE: 7 13:22:12 -2096.268197* 0.0005 FIRE: 8 13:22:12 -2096.268198* 0.0005 FIRE: 9 13:22:12 -2096.268198* 0.0005 FIRE: 10 13:22:12 -2096.268199* 0.0004 FIRE: 11 13:22:12 -2096.268200* 0.0003 FIRE: 12 13:22:12 -2096.268200* 0.0002 FIRE: 13 13:22:12 -2096.268200* 0.0001 FIRE: 14 13:22:12 -2096.268200* 0.0001 FIRE: 15 13:22:12 -2096.268200* 0.0001 FIRE: 16 13:22:12 -2096.268200* 0.0000 FIRE: 17 13:22:12 -2096.268200* 0.0000 FIRE: 18 13:22:12 -2096.268200* 0.0000 FIRE: 19 13:22:12 -2096.268200* 0.0000 FIRE: 20 13:22:12 -2096.268200* 0.0000 Optimization terminated successfully. Current function value: 0.945742 Iterations: 206 Function evaluations: 490 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.9457415752203815 Vacancy Formation Energy (unrelaxed): 1.5024090706906463 Unrelaxed Cell Volume: 7497.422128546525 Relaxed Cell Volume: 7486.674586771857 Relaxation Volume: 10.747541774667297 Relaxed Cell Vector: [17.524779022736908, -8.762389255228111, 15.17690420342582, 7.623656323680558e-06, 4.574266595700501e-05, 28.148356990967187] Unrelaxed Cell Vector: [17.43675459316, -8.71837729658, 15.100672437231555, 0.0, 0.0, 28.47410101558193] Relaxed Cell: [[ 1.75247790e+01 0.00000000e+00 0.00000000e+00] [-8.76238926e+00 1.51769042e+01 0.00000000e+00] [ 7.62365632e-06 4.57426660e-05 2.81483570e+01]] Unrelaxed Cell: [[17.43675459 0. 0. ] [-8.7183773 15.10067244 0. ] [ 0. 0. 28.47410102]] Supercell Size: 7 Unrelaxed Cell: [[ 20.34288036 0. 0. ] [-10.17144018 17.61745118 0. ] [ 0. 0. 33.21978452]] Unrelaxed Cell Vector: [20.342880358686667, -10.171440179343334, 17.617451176770146, 0.0, 0.0, 33.21978451817892] Unrelaxed Cell Energy: -3338.024974652215 Energy of Unrelaxed Cell With Vacancy: -3338.024974652215 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:17 -3331.656640* 0.1404 FIRE: 1 13:22:17 -3331.659481* 0.1322 FIRE: 2 13:22:17 -3331.664629* 0.1165 FIRE: 3 13:22:17 -3331.671145* 0.0944 FIRE: 4 13:22:17 -3331.677910* 0.0675 FIRE: 5 13:22:17 -3331.683901* 0.0414 FIRE: 6 13:22:17 -3331.688439* 0.0353 FIRE: 7 13:22:18 -3331.691352* 0.0267 FIRE: 8 13:22:18 -3331.693015* 0.0330 FIRE: 9 13:22:18 -3331.693590* 0.0418 FIRE: 10 13:22:18 -3331.693713* 0.0407 FIRE: 11 13:22:18 -3331.693947* 0.0384 FIRE: 12 13:22:18 -3331.694272* 0.0352 FIRE: 13 13:22:18 -3331.694658* 0.0309 FIRE: 14 13:22:18 -3331.695072* 0.0259 FIRE: 15 13:22:18 -3331.695479* 0.0202 FIRE: 16 13:22:18 -3331.695846* 0.0141 FIRE: 17 13:22:18 -3331.696175* 0.0083 FIRE: 18 13:22:18 -3331.696420* 0.0048 FIRE: 19 13:22:18 -3331.696548* 0.0078 FIRE: 20 13:22:18 -3331.696567* 0.0139 FIRE: 21 13:22:18 -3331.696574* 0.0137 FIRE: 22 13:22:18 -3331.696588* 0.0133 FIRE: 23 13:22:18 -3331.696608* 0.0127 FIRE: 24 13:22:18 -3331.696634* 0.0119 FIRE: 25 13:22:18 -3331.696664* 0.0110 FIRE: 26 13:22:18 -3331.696697* 0.0099 FIRE: 27 13:22:18 -3331.696732* 0.0087 FIRE: 28 13:22:18 -3331.696771* 0.0072 FIRE: 29 13:22:18 -3331.696812* 0.0055 FIRE: 30 13:22:18 -3331.696854* 0.0036 FIRE: 31 13:22:18 -3331.696895* 0.0020 FIRE: 32 13:22:18 -3331.696933* 0.0019 FIRE: 33 13:22:18 -3331.696968* 0.0027 FIRE: 34 13:22:18 -3331.697006* 0.0040 FIRE: 35 13:22:18 -3331.697049* 0.0047 FIRE: 36 13:22:18 -3331.697103* 0.0046 FIRE: 37 13:22:18 -3331.697169* 0.0036 FIRE: 38 13:22:18 -3331.697238* 0.0024 FIRE: 39 13:22:18 -3331.697296* 0.0018 FIRE: 40 13:22:18 -3331.697333* 0.0035 FIRE: 41 13:22:18 -3331.697351* 0.0042 FIRE: 42 13:22:18 -3331.697360* 0.0030 FIRE: 43 13:22:18 -3331.697362* 0.0028 FIRE: 44 13:22:18 -3331.697366* 0.0025 FIRE: 45 13:22:18 -3331.697371* 0.0020 FIRE: 46 13:22:18 -3331.697376* 0.0014 FIRE: 47 13:22:18 -3331.697379* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.644652 Iterations: 229 Function evaluations: 458 Current VFE: 0.6446522260894199 Energy of Supercell: -3338.024974652215 Unrelaxed Cell Volume: 11905.628657830826 Current Relaxed Cell Volume: 11893.99620211054 Current Relaxation Volume: 11.632455720286089 Current Cell: [[ 2.04484427e+01 0.00000000e+00 0.00000000e+00] [-1.02242217e+01 1.77088712e+01 0.00000000e+00] [ 1.36270676e-04 1.31601530e-05 3.28455606e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:28 -3332.514397* 0.0273 FIRE: 1 13:22:28 -3332.514464* 0.0262 FIRE: 2 13:22:28 -3332.514586* 0.0240 FIRE: 3 13:22:28 -3332.514746* 0.0210 FIRE: 4 13:22:28 -3332.514920* 0.0174 FIRE: 5 13:22:28 -3332.515085* 0.0133 FIRE: 6 13:22:28 -3332.515224* 0.0094 FIRE: 7 13:22:28 -3332.515328* 0.0082 FIRE: 8 13:22:28 -3332.515405* 0.0090 FIRE: 9 13:22:28 -3332.515451* 0.0088 FIRE: 10 13:22:28 -3332.515469* 0.0072 FIRE: 11 13:22:28 -3332.515472* 0.0070 FIRE: 12 13:22:28 -3332.515479* 0.0067 FIRE: 13 13:22:28 -3332.515487* 0.0062 FIRE: 14 13:22:28 -3332.515498* 0.0056 FIRE: 15 13:22:28 -3332.515509* 0.0049 FIRE: 16 13:22:28 -3332.515520* 0.0041 FIRE: 17 13:22:28 -3332.515531* 0.0032 FIRE: 18 13:22:28 -3332.515541* 0.0022 FIRE: 19 13:22:28 -3332.515550* 0.0015 FIRE: 20 13:22:28 -3332.515555* 0.0012 FIRE: 21 13:22:28 -3332.515558* 0.0019 FIRE: 22 13:22:28 -3332.515558* 0.0026 FIRE: 23 13:22:28 -3332.515559* 0.0026 FIRE: 24 13:22:28 -3332.515559* 0.0025 FIRE: 25 13:22:28 -3332.515560* 0.0024 FIRE: 26 13:22:28 -3332.515561* 0.0023 FIRE: 27 13:22:28 -3332.515562* 0.0021 FIRE: 28 13:22:28 -3332.515563* 0.0019 FIRE: 29 13:22:28 -3332.515565* 0.0017 FIRE: 30 13:22:28 -3332.515566* 0.0014 FIRE: 31 13:22:28 -3332.515567* 0.0011 FIRE: 32 13:22:28 -3332.515569* 0.0008 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.643479 Iterations: 329 Function evaluations: 612 Current VFE: 0.6434787736052385 Energy of Supercell: -3338.024974652215 Unrelaxed Cell Volume: 11905.628657830826 Current Relaxed Cell Volume: 11893.957069710877 Current Relaxation Volume: 11.671588119948865 Current Cell: [[ 2.04485805e+01 0.00000000e+00 0.00000000e+00] [-1.02242910e+01 1.77089898e+01 0.00000000e+00] [ 1.13121857e-06 2.35159564e-05 3.28450112e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:41 -3332.515570* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.643479 Iterations: 210 Function evaluations: 434 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:47 -3332.515570* 0.0008 FIRE: 1 13:22:47 -3332.515570* 0.0008 FIRE: 2 13:22:47 -3332.515571* 0.0007 FIRE: 3 13:22:47 -3332.515571* 0.0007 FIRE: 4 13:22:47 -3332.515572* 0.0006 FIRE: 5 13:22:47 -3332.515573* 0.0005 FIRE: 6 13:22:47 -3332.515573* 0.0004 FIRE: 7 13:22:47 -3332.515574* 0.0005 FIRE: 8 13:22:47 -3332.515575* 0.0005 FIRE: 9 13:22:47 -3332.515576* 0.0005 FIRE: 10 13:22:47 -3332.515577* 0.0005 FIRE: 11 13:22:47 -3332.515578* 0.0004 FIRE: 12 13:22:47 -3332.515578* 0.0002 FIRE: 13 13:22:47 -3332.515579* 0.0001 FIRE: 14 13:22:47 -3332.515579* 0.0002 FIRE: 15 13:22:47 -3332.515579* 0.0002 FIRE: 16 13:22:47 -3332.515579* 0.0002 FIRE: 17 13:22:47 -3332.515579* 0.0001 FIRE: 18 13:22:47 -3332.515579* 0.0001 FIRE: 19 13:22:47 -3332.515579* 0.0001 FIRE: 20 13:22:47 -3332.515579* 0.0001 Optimization terminated successfully. Current function value: 0.643470 Iterations: 215 Function evaluations: 494 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.6434698844004743 Vacancy Formation Energy (unrelaxed): 1.5024090706906463 Unrelaxed Cell Volume: 11905.628657830826 Relaxed Cell Volume: 11893.957069710877 Relaxation Volume: 11.671588119948865 Relaxed Cell Vector: [20.448587179980326, -10.224293309384572, 17.708996333103535, 1.158877546812713e-06, 2.328809228892416e-05, 32.84498290660488] Unrelaxed Cell Vector: [20.342880358686667, -10.171440179343334, 17.617451176770146, 0.0, 0.0, 33.21978451817892] Relaxed Cell: [[ 2.04485872e+01 0.00000000e+00 0.00000000e+00] [-1.02242933e+01 1.77089963e+01 0.00000000e+00] [ 1.15887755e-06 2.32880923e-05 3.28449829e+01]] Unrelaxed Cell: [[ 20.34288036 0. 0. ] [-10.17144018 17.61745118 0. ] [ 0. 0. 33.21978452]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.5024090706906463, 1.5024090706906463, 1.5024090706906463] Formation Energy By Size: [1.1619374995975704, 0.9457415752203815, 0.6434698844004743] Relaxation Volume By Size: [10.092005377822716, 10.747541774667297, 11.671588119948865] [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: [1.50240907 1.50240907] Fitting Results: (array([ 1.50240907e+00, -9.31702010e-14]), 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: [1.1619375 0.94574158] Fitting Results: (array([ 0.64876915, 64.1460435 ]), 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: [10.09200538 10.74754177] Fitting Results: (array([ 11.64800386, -194.49981005]), 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: [1.50240907 1.50240907] Fitting Results: (array([ 1.50240907e+00, -1.83187563e-13]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.94574158 0.64346988] Fitting Results: (array([1.29370001e-01, 1.76336260e+02]), 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: [10.74754177 11.67158812] Fitting Results: (array([ 13.2431945 , -539.06098921]), 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: [1.50240907 1.50240907 1.50240907] Fitting Results: (array([1.50240907e+00, 8.09893969e-14]), array([1.08248825e-32]), 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: [1.1619375 0.94574158 0.64346988] Fitting Results: (array([ 0.41592377, 96.7108237 ]), array([0.01046373]), 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: [10.09200538 10.74754177 11.67158812] Fitting Results: (array([ 12.36312395, -294.51351362]), array([0.09869825]), 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: [1.50240907 1.50240907 1.50240907] Fitting Results: (array([ 1.50240907e+00, -6.12006476e-13, 2.95422819e-12]), 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: [1.1619375 0.94574158 0.64346988] Fitting Results: (array([-4.15161367e-01, 7.78043421e+02, -2.90453032e+03]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [10.09200538 10.74754177 11.67158812] Fitting Results: (array([ 14.91557179, -2387.03789278, 8920.46045582]), 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: [1.50240907 1.50240907 1.50240907] Fitting Results: (array([ 1.50240907e+00, -2.79181261e-13, 6.92546999e-12]), 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: [1.1619375 0.94574158 0.64346988] Fitting Results: (array([-2.65743685e-01, 4.50818698e+02, -6.80896376e+03]), 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: [10.09200538 10.74754177 11.67158812] Fitting Results: (array([ 1.44566768e+01, -1.38205778e+03, 2.09118464e+04]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.50240907 1.50240907 1.50240907] Fitting Results: (array([ 1.50240907e+00, -1.69322772e-13, 2.24424809e-11]), 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: [1.1619375 0.94574158 0.64346988] Fitting Results: (array([-1.68450613e-01, 3.42817983e+02, -2.20649337e+04]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [10.09200538 10.74754177 11.67158812] Fitting Results: (array([ 1.41578680e+01, -1.05036350e+03, 6.77663328e+04]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.5024090706906468, 1.5024090706906468], [1.5024090706906466], [1.5024090706906468], [1.5024090706906468], [1.5024090706906472]] Formation Energy Fits By Size: [[0.6487691516253423, 0.129370000801262], [0.41592377351972776], [-0.4151613669981761], [-0.26574368523254016], [-0.16845061320336896]] Relaxation Volume Fits By Size: [[11.648003858245021, 13.243194502475001], [12.363123950599718], [14.915571790780612], [14.45667676244468], [14.15786803701053]] [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" 1.5024090706906468 "source-unit" "eV" "source-std-uncert-value" 8.889204764273018e-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" 2.906125765526667 "source-unit" "angstrom" } "host-b" { "source-value" 2.906125765526667 "source-unit" "angstrom" } "host-c" { "source-value" 4.745683502596989 "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" 4.865925619026538 "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" 2.906125765526667 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.906125765526667 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.745683502596989 "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" 0.129370000801262 "source-unit" "eV" "source-std-uncert-value" 0.5445313678719941 } "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" 2.906125765526667 "source-unit" "angstrom" } "host-b" { "source-value" 2.906125765526667 "source-unit" "angstrom" } "host-c" { "source-value" 4.745683502596989 "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" 4.865925619026538 "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" 2.906125765526667 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.906125765526667 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.745683502596989 "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" 13.243194502475001 "source-unit" "angstrom^3" "source-std-uncert-value" 1.6723784192663638 } "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" 2.906125765526667 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