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_MaiselKoZhang_2017_VNiTi__MO_744610363128_002 [2.906125762034208, 4.745683496893825] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.53062881 0. 0. ] [-7.26531441 12.58389368 0. ] [ 0. 0. 23.72841748]] Unrelaxed Cell Vector: [14.53062881017104, -7.26531440508552, 12.58389368257017, 0.0, 0.0, 23.728417484469126] Unrelaxed Cell Energy: -1216.4814047573507 Energy of Unrelaxed Cell With Vacancy: -1216.4814047573507 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:54 -1210.113070* 0.1404 FIRE: 1 13:21:54 -1210.115909* 0.1322 FIRE: 2 13:21:54 -1210.121039* 0.1165 FIRE: 3 13:21:54 -1210.127490* 0.0944 FIRE: 4 13:21:54 -1210.134104* 0.0675 FIRE: 5 13:21:54 -1210.139805* 0.0410 FIRE: 6 13:21:54 -1210.143860* 0.0342 FIRE: 7 13:21:54 -1210.146067* 0.0261 FIRE: 8 13:21:54 -1210.146750* 0.0324 FIRE: 9 13:21:54 -1210.146832* 0.0314 FIRE: 10 13:21:54 -1210.146990* 0.0297 FIRE: 11 13:21:54 -1210.147211* 0.0270 FIRE: 12 13:21:54 -1210.147478* 0.0236 FIRE: 13 13:21:54 -1210.147770* 0.0196 FIRE: 14 13:21:54 -1210.148067* 0.0156 FIRE: 15 13:21:54 -1210.148347* 0.0125 FIRE: 16 13:21:54 -1210.148618* 0.0090 FIRE: 17 13:21:54 -1210.148851* 0.0061 FIRE: 18 13:21:54 -1210.149023* 0.0088 FIRE: 19 13:21:54 -1210.149131* 0.0146 FIRE: 20 13:21:54 -1210.149200* 0.0189 FIRE: 21 13:21:54 -1210.149275* 0.0209 FIRE: 22 13:21:54 -1210.149394* 0.0202 FIRE: 23 13:21:54 -1210.149566* 0.0165 FIRE: 24 13:21:54 -1210.149747* 0.0098 FIRE: 25 13:21:54 -1210.149849* 0.0044 FIRE: 26 13:21:54 -1210.149798* 0.0077 FIRE: 27 13:21:54 -1210.149807* 0.0074 FIRE: 28 13:21:54 -1210.149822* 0.0066 FIRE: 29 13:21:54 -1210.149841* 0.0055 FIRE: 30 13:21:54 -1210.149862* 0.0042 FIRE: 31 13:21:54 -1210.149880* 0.0028 FIRE: 32 13:21:54 -1210.149894* 0.0017 FIRE: 33 13:21:54 -1210.149902* 0.0014 FIRE: 34 13:21:54 -1210.149906* 0.0022 FIRE: 35 13:21:54 -1210.149908* 0.0028 FIRE: 36 13:21:54 -1210.149908* 0.0027 FIRE: 37 13:21:54 -1210.149909* 0.0026 FIRE: 38 13:21:54 -1210.149911* 0.0025 FIRE: 39 13:21:54 -1210.149913* 0.0023 FIRE: 40 13:21:54 -1210.149915* 0.0020 FIRE: 41 13:21:54 -1210.149917* 0.0018 FIRE: 42 13:21:54 -1210.149919* 0.0015 FIRE: 43 13:21:54 -1210.149921* 0.0012 FIRE: 44 13:21:54 -1210.149923* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.163091 Iterations: 221 Function evaluations: 452 Current VFE: 1.1630911389092944 Energy of Supercell: -1216.4814047573507 Unrelaxed Cell Volume: 4338.78593837747 Current Relaxed Cell Volume: 4328.744147008332 Current Relaxation Volume: 10.041791369138082 Current Cell: [[ 1.45995024e+01 0.00000000e+00 0.00000000e+00] [-7.29975138e+00 1.26435402e+01 0.00000000e+00] [ 6.00524202e-05 5.90112800e-05 2.34506653e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:00 -1210.452388* 0.0288 FIRE: 1 13:22:00 -1210.452457* 0.0276 FIRE: 2 13:22:00 -1210.452583* 0.0253 FIRE: 3 13:22:00 -1210.452748* 0.0220 FIRE: 4 13:22:00 -1210.452925* 0.0180 FIRE: 5 13:22:00 -1210.453091* 0.0136 FIRE: 6 13:22:00 -1210.453229* 0.0093 FIRE: 7 13:22:00 -1210.453330* 0.0081 FIRE: 8 13:22:00 -1210.453400* 0.0090 FIRE: 9 13:22:00 -1210.453438* 0.0088 FIRE: 10 13:22:00 -1210.453447* 0.0072 FIRE: 11 13:22:01 -1210.453450* 0.0071 FIRE: 12 13:22:01 -1210.453456* 0.0067 FIRE: 13 13:22:01 -1210.453465* 0.0062 FIRE: 14 13:22:01 -1210.453475* 0.0056 FIRE: 15 13:22:01 -1210.453486* 0.0048 FIRE: 16 13:22:01 -1210.453498* 0.0040 FIRE: 17 13:22:01 -1210.453508* 0.0031 FIRE: 18 13:22:01 -1210.453517* 0.0020 FIRE: 19 13:22:01 -1210.453524* 0.0014 FIRE: 20 13:22:01 -1210.453528* 0.0011 FIRE: 21 13:22:01 -1210.453529* 0.0019 FIRE: 22 13:22:01 -1210.453529* 0.0019 FIRE: 23 13:22:01 -1210.453529* 0.0018 FIRE: 24 13:22:01 -1210.453529* 0.0018 FIRE: 25 13:22:01 -1210.453530* 0.0017 FIRE: 26 13:22:01 -1210.453530* 0.0016 FIRE: 27 13:22:01 -1210.453531* 0.0014 FIRE: 28 13:22:01 -1210.453532* 0.0013 FIRE: 29 13:22:01 -1210.453532* 0.0011 FIRE: 30 13:22:01 -1210.453533* 0.0009 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.161941 Iterations: 178 Function evaluations: 384 Current VFE: 1.161941431419109 Energy of Supercell: -1216.4814047573507 Unrelaxed Cell Volume: 4338.78593837747 Current Relaxed Cell Volume: 4328.693845758952 Current Relaxation Volume: 10.092092618518109 Current Cell: [[ 1.45997562e+01 0.00000000e+00 0.00000000e+00] [-7.29987791e+00 1.26437600e+01 0.00000000e+00] [ 6.02155288e-05 6.01974232e-05 2.34495776e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:06 -1210.453538* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.161941 Iterations: 247 Function evaluations: 490 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:11 -1210.453538* 0.0010 FIRE: 1 13:22:11 -1210.453538* 0.0009 FIRE: 2 13:22:11 -1210.453538* 0.0009 FIRE: 3 13:22:11 -1210.453539* 0.0007 FIRE: 4 13:22:11 -1210.453539* 0.0006 FIRE: 5 13:22:11 -1210.453540* 0.0004 FIRE: 6 13:22:11 -1210.453540* 0.0004 FIRE: 7 13:22:11 -1210.453540* 0.0005 FIRE: 8 13:22:11 -1210.453541* 0.0006 FIRE: 9 13:22:11 -1210.453541* 0.0006 FIRE: 10 13:22:11 -1210.453541* 0.0005 FIRE: 11 13:22:11 -1210.453541* 0.0003 FIRE: 12 13:22:11 -1210.453542* 0.0001 FIRE: 13 13:22:11 -1210.453542* 0.0001 FIRE: 14 13:22:11 -1210.453542* 0.0001 FIRE: 15 13:22:11 -1210.453542* 0.0001 FIRE: 16 13:22:11 -1210.453542* 0.0001 FIRE: 17 13:22:11 -1210.453542* 0.0001 FIRE: 18 13:22:11 -1210.453542* 0.0001 FIRE: 19 13:22:11 -1210.453542* 0.0000 FIRE: 20 13:22:11 -1210.453542* 0.0000 Optimization terminated successfully. Current function value: 1.161938 Iterations: 374 Function evaluations: 719 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.1619375015020523 Vacancy Formation Energy (unrelaxed): 1.502409049416201 Unrelaxed Cell Volume: 4338.78593837747 Relaxed Cell Volume: 4328.693845758952 Relaxation Volume: 10.092092618518109 Relaxed Cell Vector: [14.599764552186965, -7.299881467781769, 12.643765717630728, -7.30033334996399e-06, 4.290447911469733e-05, 23.44953792537777] Unrelaxed Cell Vector: [14.53062881017104, -7.26531440508552, 12.58389368257017, 0.0, 0.0, 23.728417484469126] Relaxed Cell: [[ 1.45997646e+01 0.00000000e+00 0.00000000e+00] [-7.29988147e+00 1.26437657e+01 0.00000000e+00] [-7.30033335e-06 4.29044791e-05 2.34495379e+01]] Unrelaxed Cell: [[14.53062881 0. 0. ] [-7.26531441 12.58389368 0. ] [ 0. 0. 23.72841748]] Supercell Size: 6 Unrelaxed Cell: [[17.43675457 0. 0. ] [-8.71837729 15.10067242 0. ] [ 0. 0. 28.47410098]] Unrelaxed Cell Vector: [17.43675457220525, -8.718377286102625, 15.100672419084205, 0.0, 0.0, 28.47410098136295] Unrelaxed Cell Energy: -2102.079867420681 Energy of Unrelaxed Cell With Vacancy: -2102.079867420681 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:16 -2095.711533* 0.1404 FIRE: 1 13:22:16 -2095.714374* 0.1322 FIRE: 2 13:22:16 -2095.719522* 0.1165 FIRE: 3 13:22:16 -2095.726035* 0.0944 FIRE: 4 13:22:16 -2095.732789* 0.0675 FIRE: 5 13:22:16 -2095.738748* 0.0414 FIRE: 6 13:22:16 -2095.743210* 0.0352 FIRE: 7 13:22:16 -2095.745968* 0.0265 FIRE: 8 13:22:16 -2095.747342* 0.0328 FIRE: 9 13:22:16 -2095.747465* 0.0412 FIRE: 10 13:22:16 -2095.747577* 0.0401 FIRE: 11 13:22:16 -2095.747790* 0.0379 FIRE: 12 13:22:16 -2095.748086* 0.0346 FIRE: 13 13:22:16 -2095.748438* 0.0305 FIRE: 14 13:22:16 -2095.748815* 0.0255 FIRE: 15 13:22:16 -2095.749186* 0.0199 FIRE: 16 13:22:16 -2095.749522* 0.0139 FIRE: 17 13:22:16 -2095.749824* 0.0080 FIRE: 18 13:22:16 -2095.750052* 0.0059 FIRE: 19 13:22:16 -2095.750179* 0.0078 FIRE: 20 13:22:16 -2095.750213* 0.0139 FIRE: 21 13:22:16 -2095.750220* 0.0137 FIRE: 22 13:22:16 -2095.750234* 0.0133 FIRE: 23 13:22:16 -2095.750253* 0.0128 FIRE: 24 13:22:16 -2095.750278* 0.0120 FIRE: 25 13:22:17 -2095.750307* 0.0111 FIRE: 26 13:22:17 -2095.750339* 0.0101 FIRE: 27 13:22:17 -2095.750373* 0.0089 FIRE: 28 13:22:17 -2095.750410* 0.0075 FIRE: 29 13:22:17 -2095.750450* 0.0058 FIRE: 30 13:22:17 -2095.750491* 0.0039 FIRE: 31 13:22:17 -2095.750531* 0.0023 FIRE: 32 13:22:17 -2095.750568* 0.0023 FIRE: 33 13:22:17 -2095.750604* 0.0030 FIRE: 34 13:22:17 -2095.750640* 0.0036 FIRE: 35 13:22:17 -2095.750682* 0.0041 FIRE: 36 13:22:17 -2095.750732* 0.0041 FIRE: 37 13:22:17 -2095.750790* 0.0037 FIRE: 38 13:22:17 -2095.750846* 0.0026 FIRE: 39 13:22:17 -2095.750886* 0.0017 FIRE: 40 13:22:17 -2095.750899* 0.0036 FIRE: 41 13:22:17 -2095.750900* 0.0034 FIRE: 42 13:22:17 -2095.750902* 0.0031 FIRE: 43 13:22:17 -2095.750904* 0.0027 FIRE: 44 13:22:17 -2095.750906* 0.0022 FIRE: 45 13:22:17 -2095.750908* 0.0015 FIRE: 46 13:22:17 -2095.750910* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.946948 Iterations: 203 Function evaluations: 434 Current VFE: 0.9469479987637897 Energy of Supercell: -2102.079867420681 Unrelaxed Cell Volume: 7497.422101516275 Current Relaxed Cell Volume: 7486.722959442954 Current Relaxation Volume: 10.699142073321127 Current Cell: [[ 1.75245891e+01 0.00000000e+00 0.00000000e+00] [-8.76229460e+00 1.51767390e+01 0.00000000e+00] [ 2.57589131e-05 1.29455422e-04 2.81491610e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:23 -2096.266994* 0.0282 FIRE: 1 13:22:23 -2096.267062* 0.0270 FIRE: 2 13:22:23 -2096.267187* 0.0248 FIRE: 3 13:22:23 -2096.267351* 0.0217 FIRE: 4 13:22:23 -2096.267528* 0.0180 FIRE: 5 13:22:23 -2096.267697* 0.0138 FIRE: 6 13:22:23 -2096.267840* 0.0097 FIRE: 7 13:22:23 -2096.267947* 0.0085 FIRE: 8 13:22:23 -2096.268026* 0.0093 FIRE: 9 13:22:23 -2096.268073* 0.0090 FIRE: 10 13:22:24 -2096.268091* 0.0072 FIRE: 11 13:22:24 -2096.268095* 0.0071 FIRE: 12 13:22:24 -2096.268101* 0.0068 FIRE: 13 13:22:24 -2096.268110* 0.0063 FIRE: 14 13:22:24 -2096.268120* 0.0057 FIRE: 15 13:22:24 -2096.268132* 0.0050 FIRE: 16 13:22:24 -2096.268143* 0.0042 FIRE: 17 13:22:24 -2096.268154* 0.0033 FIRE: 18 13:22:24 -2096.268164* 0.0022 FIRE: 19 13:22:24 -2096.268173* 0.0015 FIRE: 20 13:22:24 -2096.268178* 0.0012 FIRE: 21 13:22:24 -2096.268181* 0.0019 FIRE: 22 13:22:24 -2096.268181* 0.0027 FIRE: 23 13:22:24 -2096.268181* 0.0027 FIRE: 24 13:22:24 -2096.268182* 0.0026 FIRE: 25 13:22:24 -2096.268182* 0.0025 FIRE: 26 13:22:24 -2096.268183* 0.0023 FIRE: 27 13:22:24 -2096.268185* 0.0021 FIRE: 28 13:22:24 -2096.268186* 0.0019 FIRE: 29 13:22:24 -2096.268187* 0.0017 FIRE: 30 13:22:24 -2096.268188* 0.0014 FIRE: 31 13:22:24 -2096.268190* 0.0011 FIRE: 32 13:22:24 -2096.268191* 0.0008 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.945748 Iterations: 321 Function evaluations: 604 Current VFE: 0.945748154564626 Energy of Supercell: -2102.079867420681 Unrelaxed Cell Volume: 7497.422101516275 Current Relaxed Cell Volume: 7486.674702951306 Current Relaxation Volume: 10.747398564968535 Current Cell: [[ 1.75247719e+01 0.00000000e+00 0.00000000e+00] [-8.76238663e+00 1.51768971e+01 0.00000000e+00] [ 4.34124047e-05 6.23155546e-06 2.81483928e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:43 -2096.268194* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.945748 Iterations: 205 Function evaluations: 418 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:48 -2096.268194* 0.0008 FIRE: 1 13:22:48 -2096.268194* 0.0008 FIRE: 2 13:22:48 -2096.268194* 0.0008 FIRE: 3 13:22:49 -2096.268195* 0.0007 FIRE: 4 13:22:49 -2096.268195* 0.0006 FIRE: 5 13:22:49 -2096.268196* 0.0005 FIRE: 6 13:22:49 -2096.268196* 0.0004 FIRE: 7 13:22:49 -2096.268197* 0.0005 FIRE: 8 13:22:49 -2096.268198* 0.0005 FIRE: 9 13:22:49 -2096.268198* 0.0005 FIRE: 10 13:22:49 -2096.268199* 0.0004 FIRE: 11 13:22:49 -2096.268200* 0.0003 FIRE: 12 13:22:49 -2096.268200* 0.0002 FIRE: 13 13:22:49 -2096.268200* 0.0001 FIRE: 14 13:22:49 -2096.268200* 0.0001 FIRE: 15 13:22:49 -2096.268200* 0.0001 FIRE: 16 13:22:49 -2096.268200* 0.0000 FIRE: 17 13:22:49 -2096.268200* 0.0000 FIRE: 18 13:22:49 -2096.268200* 0.0000 FIRE: 19 13:22:49 -2096.268200* 0.0000 FIRE: 20 13:22:49 -2096.268200* 0.0000 Optimization terminated successfully. Current function value: 0.945742 Iterations: 210 Function evaluations: 486 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.9457415750216569 Vacancy Formation Energy (unrelaxed): 1.5024090494148368 Unrelaxed Cell Volume: 7497.422101516275 Relaxed Cell Volume: 7486.674702951306 Relaxation Volume: 10.747398564968535 Relaxed Cell Vector: [17.524779951101394, -8.762390148591916, 15.176904111473355, 4.3238163799332125e-05, 6.397757188768396e-06, 28.14835725441952] Unrelaxed Cell Vector: [17.43675457220525, -8.718377286102625, 15.100672419084205, 0.0, 0.0, 28.47410098136295] Relaxed Cell: [[ 1.75247800e+01 0.00000000e+00 0.00000000e+00] [-8.76239015e+00 1.51769041e+01 0.00000000e+00] [ 4.32381638e-05 6.39775719e-06 2.81483573e+01]] Unrelaxed Cell: [[17.43675457 0. 0. ] [-8.71837729 15.10067242 0. ] [ 0. 0. 28.47410098]] Supercell Size: 7 Unrelaxed Cell: [[ 20.34288033 0. 0. ] [-10.17144017 17.61745116 0. ] [ 0. 0. 33.21978448]] Unrelaxed Cell Vector: [20.342880334239457, -10.171440167119728, 17.61745115559824, 0.0, 0.0, 33.21978447825678] Unrelaxed Cell Energy: -3338.0249746543795 Energy of Unrelaxed Cell With Vacancy: -3338.0249746543795 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:57 -3331.656640* 0.1404 FIRE: 1 13:22:57 -3331.659481* 0.1322 FIRE: 2 13:22:57 -3331.664629* 0.1165 FIRE: 3 13:22:57 -3331.671145* 0.0944 FIRE: 4 13:22:57 -3331.677910* 0.0675 FIRE: 5 13:22:57 -3331.683901* 0.0414 FIRE: 6 13:22:57 -3331.688439* 0.0353 FIRE: 7 13:22:57 -3331.691352* 0.0267 FIRE: 8 13:22:57 -3331.693015* 0.0330 FIRE: 9 13:22:57 -3331.693590* 0.0418 FIRE: 10 13:22:57 -3331.693713* 0.0407 FIRE: 11 13:22:57 -3331.693947* 0.0384 FIRE: 12 13:22:57 -3331.694272* 0.0352 FIRE: 13 13:22:57 -3331.694658* 0.0309 FIRE: 14 13:22:57 -3331.695072* 0.0259 FIRE: 15 13:22:57 -3331.695479* 0.0202 FIRE: 16 13:22:57 -3331.695846* 0.0141 FIRE: 17 13:22:57 -3331.696175* 0.0083 FIRE: 18 13:22:57 -3331.696420* 0.0048 FIRE: 19 13:22:57 -3331.696548* 0.0078 FIRE: 20 13:22:57 -3331.696567* 0.0139 FIRE: 21 13:22:57 -3331.696574* 0.0137 FIRE: 22 13:22:57 -3331.696588* 0.0133 FIRE: 23 13:22:57 -3331.696608* 0.0127 FIRE: 24 13:22:57 -3331.696634* 0.0119 FIRE: 25 13:22:57 -3331.696664* 0.0110 FIRE: 26 13:22:57 -3331.696697* 0.0099 FIRE: 27 13:22:57 -3331.696732* 0.0087 FIRE: 28 13:22:58 -3331.696771* 0.0072 FIRE: 29 13:22:58 -3331.696812* 0.0055 FIRE: 30 13:22:58 -3331.696854* 0.0036 FIRE: 31 13:22:58 -3331.696895* 0.0020 FIRE: 32 13:22:58 -3331.696933* 0.0019 FIRE: 33 13:22:58 -3331.696968* 0.0027 FIRE: 34 13:22:58 -3331.697006* 0.0040 FIRE: 35 13:22:58 -3331.697049* 0.0047 FIRE: 36 13:22:58 -3331.697103* 0.0046 FIRE: 37 13:22:58 -3331.697169* 0.0036 FIRE: 38 13:22:58 -3331.697238* 0.0024 FIRE: 39 13:22:58 -3331.697296* 0.0018 FIRE: 40 13:22:58 -3331.697333* 0.0035 FIRE: 41 13:22:58 -3331.697351* 0.0042 FIRE: 42 13:22:58 -3331.697360* 0.0030 FIRE: 43 13:22:58 -3331.697362* 0.0028 FIRE: 44 13:22:58 -3331.697366* 0.0025 FIRE: 45 13:22:58 -3331.697371* 0.0020 FIRE: 46 13:22:58 -3331.697376* 0.0014 FIRE: 47 13:22:58 -3331.697379* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.644652 Iterations: 218 Function evaluations: 447 Current VFE: 0.6446522261649079 Energy of Supercell: -3338.0249746543795 Unrelaxed Cell Volume: 11905.62861490779 Current Relaxed Cell Volume: 11893.996362310314 Current Relaxation Volume: 11.632252597475599 Current Cell: [[ 2.04484430e+01 0.00000000e+00 0.00000000e+00] [-1.02242222e+01 1.77088709e+01 0.00000000e+00] [ 1.36451900e-04 1.29961275e-05 3.28455610e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:04 -3332.514397* 0.0273 FIRE: 1 13:23:04 -3332.514464* 0.0262 FIRE: 2 13:23:04 -3332.514586* 0.0240 FIRE: 3 13:23:04 -3332.514746* 0.0210 FIRE: 4 13:23:04 -3332.514920* 0.0174 FIRE: 5 13:23:04 -3332.515085* 0.0133 FIRE: 6 13:23:04 -3332.515224* 0.0094 FIRE: 7 13:23:04 -3332.515328* 0.0082 FIRE: 8 13:23:04 -3332.515405* 0.0090 FIRE: 9 13:23:04 -3332.515451* 0.0088 FIRE: 10 13:23:04 -3332.515469* 0.0072 FIRE: 11 13:23:04 -3332.515472* 0.0070 FIRE: 12 13:23:04 -3332.515479* 0.0067 FIRE: 13 13:23:04 -3332.515487* 0.0062 FIRE: 14 13:23:04 -3332.515498* 0.0056 FIRE: 15 13:23:04 -3332.515509* 0.0049 FIRE: 16 13:23:04 -3332.515520* 0.0041 FIRE: 17 13:23:04 -3332.515531* 0.0032 FIRE: 18 13:23:04 -3332.515541* 0.0022 FIRE: 19 13:23:04 -3332.515550* 0.0015 FIRE: 20 13:23:04 -3332.515555* 0.0012 FIRE: 21 13:23:04 -3332.515558* 0.0019 FIRE: 22 13:23:04 -3332.515558* 0.0026 FIRE: 23 13:23:04 -3332.515559* 0.0026 FIRE: 24 13:23:04 -3332.515559* 0.0025 FIRE: 25 13:23:05 -3332.515560* 0.0024 FIRE: 26 13:23:05 -3332.515561* 0.0023 FIRE: 27 13:23:05 -3332.515562* 0.0021 FIRE: 28 13:23:05 -3332.515563* 0.0019 FIRE: 29 13:23:05 -3332.515565* 0.0017 FIRE: 30 13:23:05 -3332.515566* 0.0014 FIRE: 31 13:23:05 -3332.515567* 0.0011 FIRE: 32 13:23:05 -3332.515569* 0.0008 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.643479 Iterations: 185 Function evaluations: 394 Current VFE: 0.6434787999028231 Energy of Supercell: -3338.0249746543795 Unrelaxed Cell Volume: 11905.62861490779 Current Relaxed Cell Volume: 11893.956969440596 Current Relaxation Volume: 11.67164546719323 Current Cell: [[ 2.04485798e+01 0.00000000e+00 0.00000000e+00] [-1.02242905e+01 1.77089898e+01 0.00000000e+00] [ 1.38372955e-04 1.31418941e-05 3.28450119e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:11 -3332.515570* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.643479 Iterations: 195 Function evaluations: 413 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:19 -3332.515570* 0.0008 FIRE: 1 13:23:19 -3332.515570* 0.0008 FIRE: 2 13:23:19 -3332.515571* 0.0007 FIRE: 3 13:23:19 -3332.515571* 0.0007 FIRE: 4 13:23:19 -3332.515572* 0.0006 FIRE: 5 13:23:19 -3332.515573* 0.0005 FIRE: 6 13:23:19 -3332.515573* 0.0004 FIRE: 7 13:23:19 -3332.515574* 0.0005 FIRE: 8 13:23:19 -3332.515575* 0.0005 FIRE: 9 13:23:19 -3332.515576* 0.0005 FIRE: 10 13:23:19 -3332.515577* 0.0005 FIRE: 11 13:23:19 -3332.515578* 0.0004 FIRE: 12 13:23:19 -3332.515578* 0.0002 FIRE: 13 13:23:19 -3332.515579* 0.0001 FIRE: 14 13:23:19 -3332.515579* 0.0002 FIRE: 15 13:23:19 -3332.515579* 0.0002 FIRE: 16 13:23:19 -3332.515579* 0.0002 FIRE: 17 13:23:19 -3332.515579* 0.0001 FIRE: 18 13:23:19 -3332.515579* 0.0001 FIRE: 19 13:23:19 -3332.515579* 0.0001 FIRE: 20 13:23:19 -3332.515579* 0.0001 Optimization terminated successfully. Current function value: 0.643470 Iterations: 283 Function evaluations: 585 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.6434698841967474 Vacancy Formation Energy (unrelaxed): 1.5024090494157463 Unrelaxed Cell Volume: 11905.62861490779 Relaxed Cell Volume: 11893.956969440596 Relaxation Volume: 11.67164546719323 Relaxed Cell Vector: [20.44858750527049, -10.224294051239376, 17.708995933325355, 9.406000176419428e-07, 1.5670850290716272e-05, 32.8449829166466] Unrelaxed Cell Vector: [20.342880334239457, -10.171440167119728, 17.61745115559824, 0.0, 0.0, 33.21978447825678] Relaxed Cell: [[ 2.04485875e+01 0.00000000e+00 0.00000000e+00] [-1.02242941e+01 1.77089959e+01 0.00000000e+00] [ 9.40600018e-07 1.56708503e-05 3.28449829e+01]] Unrelaxed Cell: [[ 20.34288033 0. 0. ] [-10.17144017 17.61745116 0. ] [ 0. 0. 33.21978448]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.502409049416201, 1.5024090494148368, 1.5024090494157463] Formation Energy By Size: [1.1619375015020523, 0.9457415750216569, 0.6434698841967474] Relaxation Volume By Size: [10.092092618518109, 10.747398564968535, 11.67164546719323] [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: [1.50240905 1.50240905] Fitting Results: (array([1.50240905e+00, 4.04731878e-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: [1.1619375 0.94574158] Fitting Results: (array([ 0.64876915, 64.14604412]), 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: [10.09209262 10.74739856] Fitting Results: (array([ 11.6475441 , -194.43143466]), 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: [1.50240905 1.50240905] Fitting Results: (array([ 1.50240905e+00, -5.30515320e-10]), 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: [10.74739856 11.67164547] Fitting Results: (array([ 13.24359295, -539.17798813]), 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: [1.50240905 1.50240905 1.50240905] Fitting Results: (array([1.50240905e+00, 1.33210577e-10]), array([7.27167991e-25]), 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, 96.71082414]), 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: [10.09209262 10.74739856 11.67164547] Fitting Results: (array([ 12.36304892, -294.49894572]), array([0.09880447]), 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: [1.50240905 1.50240905 1.50240905] Fitting Results: (array([ 1.50240905e+00, -5.54659131e-09, 2.42130742e-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: [1.1619375 0.94574158 0.64346988] Fitting Results: (array([-4.15161364e-01, 7.78043418e+02, -2.90453030e+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: [10.09209262 10.74739856 11.67164547] Fitting Results: (array([ 14.91686998, -2388.14910541, 8925.25967383]), 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: [1.50240905 1.50240905 1.50240905] Fitting Results: (array([ 1.50240905e+00, -2.81874355e-09, 5.67616540e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.1619375 0.94574158 0.64346988] Fitting Results: (array([-2.65743683e-01, 4.50818697e+02, -6.80896372e+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: [10.09209262 10.74739856 11.67164547] Fitting Results: (array([ 1.44577281e+01, -1.38262831e+03, 2.09230970e+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: [1.50240905 1.50240905 1.50240905] Fitting Results: (array([ 1.50240905e+00, -1.91841576e-09, 1.83940196e-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: [1.1619375 0.94574158 0.64346988] Fitting Results: (array([-1.68450612e-01, 3.42817982e+02, -2.20649335e+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: [10.09209262 10.74739856 11.67164547] Fitting Results: (array([ 1.41587586e+01, -1.05075558e+03, 6.78027912e+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: [[1.502409049412963, 1.5024090494172933], [1.5024090494149047], [1.5024090494218323], [1.502409049420587], [1.5024090494197766]] Formation Energy Fits By Size: [[0.6487691485375977, 0.12937000058902742], [0.4159237717210674], [-0.41516136419576244], [-0.2657436832573369], [-0.16845061176680207]] Relaxation Volume Fits By Size: [[11.64754409580703, 13.24359295444153], [12.363048923595354], [14.916869983655118], [14.45772806926522], [14.158758584392507]] [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" 1.5024090494172933 "source-unit" "eV" "source-std-uncert-value" 8.915706075641783e-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" 2.906125762034208 "source-unit" "angstrom" } "host-b" { "source-value" 2.906125762034208 "source-unit" "angstrom" } "host-c" { "source-value" 4.745683496893825 "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" 4.865925619029371 "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" 2.906125762034208 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.906125762034208 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.745683496893825 "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" 0.12937000058902742 "source-unit" "eV" "source-std-uncert-value" 0.544531364857779 } "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" 2.906125762034208 "source-unit" "angstrom" } "host-b" { "source-value" 2.906125762034208 "source-unit" "angstrom" } "host-c" { "source-value" 4.745683496893825 "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" 4.865925619029371 "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" 2.906125762034208 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.906125762034208 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.745683496893825 "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" 13.24359295444153 "source-unit" "angstrom^3" "source-std-uncert-value" 1.6732781311442468 } "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" 2.906125762034208 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