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_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 [2.919999994395766, 4.768340023466246] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.59999997 0. 0. ] [-7.29999999 12.64397087 0. ] [ 0. 0. 23.84170012]] Unrelaxed Cell Vector: [14.59999997197883, -7.299999985989415, 12.64397087098576, 0.0, 0.0, 23.84170011733123] Unrelaxed Cell Energy: -1217.499940539401 Energy of Unrelaxed Cell With Vacancy: -1217.499940539401 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:45 -1211.016363* 0.3238 FIRE: 1 13:19:45 -1211.031784* 0.2963 FIRE: 2 13:19:45 -1211.056961* 0.2439 FIRE: 3 13:19:45 -1211.082878* 0.1716 FIRE: 4 13:19:45 -1211.100915* 0.0867 FIRE: 5 13:19:45 -1211.106897* 0.0837 FIRE: 6 13:19:45 -1211.107219* 0.0814 FIRE: 7 13:19:45 -1211.107832* 0.0770 FIRE: 8 13:19:45 -1211.108675* 0.0704 FIRE: 9 13:19:45 -1211.109670* 0.0620 FIRE: 10 13:19:45 -1211.110726* 0.0520 FIRE: 11 13:19:45 -1211.111752* 0.0408 FIRE: 12 13:19:45 -1211.112673* 0.0334 FIRE: 13 13:19:45 -1211.113505* 0.0266 FIRE: 14 13:19:45 -1211.114168* 0.0258 FIRE: 15 13:19:45 -1211.114629* 0.0269 FIRE: 16 13:19:45 -1211.114927* 0.0256 FIRE: 17 13:19:45 -1211.115137* 0.0292 FIRE: 18 13:19:45 -1211.115304* 0.0299 FIRE: 19 13:19:45 -1211.115382* 0.0245 FIRE: 20 13:19:45 -1211.115409* 0.0239 FIRE: 21 13:19:45 -1211.115459* 0.0226 FIRE: 22 13:19:45 -1211.115529* 0.0208 FIRE: 23 13:19:45 -1211.115612* 0.0185 FIRE: 24 13:19:45 -1211.115701* 0.0157 FIRE: 25 13:19:45 -1211.115790* 0.0125 FIRE: 26 13:19:45 -1211.115870* 0.0091 FIRE: 27 13:19:45 -1211.115944* 0.0068 FIRE: 28 13:19:45 -1211.116002* 0.0054 FIRE: 29 13:19:45 -1211.116039* 0.0061 FIRE: 30 13:19:45 -1211.116054* 0.0065 FIRE: 31 13:19:45 -1211.116055* 0.0064 FIRE: 32 13:19:45 -1211.116058* 0.0062 FIRE: 33 13:19:45 -1211.116062* 0.0060 FIRE: 34 13:19:45 -1211.116068* 0.0057 FIRE: 35 13:19:45 -1211.116074* 0.0053 FIRE: 36 13:19:45 -1211.116081* 0.0049 FIRE: 37 13:19:45 -1211.116088* 0.0044 FIRE: 38 13:19:45 -1211.116096* 0.0038 FIRE: 39 13:19:45 -1211.116103* 0.0031 FIRE: 40 13:19:45 -1211.116111* 0.0023 FIRE: 41 13:19:45 -1211.116117* 0.0016 FIRE: 42 13:19:45 -1211.116122* 0.0016 FIRE: 43 13:19:45 -1211.116125* 0.0026 FIRE: 44 13:19:45 -1211.116128* 0.0032 FIRE: 45 13:19:45 -1211.116131* 0.0035 FIRE: 46 13:19:45 -1211.116136* 0.0033 FIRE: 47 13:19:45 -1211.116142* 0.0024 FIRE: 48 13:19:45 -1211.116148* 0.0017 FIRE: 49 13:19:45 -1211.116151* 0.0012 FIRE: 50 13:19:45 -1211.116150* 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.473513 Iterations: 204 Function evaluations: 424 Current VFE: 1.4735132290002184 Energy of Supercell: -1217.499940539401 Unrelaxed Cell Volume: 4401.224913808289 Current Relaxed Cell Volume: 4402.0971542918805 Current Relaxation Volume: -0.8722404835916677 Current Cell: [[ 1.46299182e+01 0.00000000e+00 0.00000000e+00] [-7.31495915e+00 1.26698808e+01 0.00000000e+00] [ 2.37290284e-05 8.35741054e-05 2.37489928e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:49 -1211.156428* 0.0117 FIRE: 1 13:19:49 -1211.156444* 0.0108 FIRE: 2 13:19:49 -1211.156471* 0.0091 FIRE: 3 13:19:49 -1211.156502* 0.0069 FIRE: 4 13:19:49 -1211.156528* 0.0046 FIRE: 5 13:19:49 -1211.156545* 0.0031 FIRE: 6 13:19:49 -1211.156553* 0.0039 FIRE: 7 13:19:49 -1211.156556* 0.0041 FIRE: 8 13:19:49 -1211.156556* 0.0040 FIRE: 9 13:19:49 -1211.156557* 0.0039 FIRE: 10 13:19:49 -1211.156559* 0.0036 FIRE: 11 13:19:49 -1211.156561* 0.0033 FIRE: 12 13:19:49 -1211.156564* 0.0030 FIRE: 13 13:19:49 -1211.156566* 0.0026 FIRE: 14 13:19:49 -1211.156568* 0.0021 FIRE: 15 13:19:49 -1211.156569* 0.0016 FIRE: 16 13:19:49 -1211.156571* 0.0010 FIRE: 17 13:19:49 -1211.156571* 0.0010 FIRE: 18 13:19:49 -1211.156572* 0.0015 FIRE: 19 13:19:49 -1211.156572* 0.0015 FIRE: 20 13:19:49 -1211.156572* 0.0015 FIRE: 21 13:19:49 -1211.156572* 0.0014 FIRE: 22 13:19:49 -1211.156572* 0.0014 FIRE: 23 13:19:49 -1211.156572* 0.0013 FIRE: 24 13:19:49 -1211.156573* 0.0012 FIRE: 25 13:19:49 -1211.156573* 0.0010 FIRE: 26 13:19:49 -1211.156573* 0.0009 Relaxation Completed. Steps: 26 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.473367 Iterations: 314 Function evaluations: 580 Current VFE: 1.4733672238073723 Energy of Supercell: -1217.499940539401 Unrelaxed Cell Volume: 4401.224913808289 Current Relaxed Cell Volume: 4402.1000292351155 Current Relaxation Volume: -0.8751154268265964 Current Cell: [[ 1.46300135e+01 0.00000000e+00 0.00000000e+00] [-7.31500676e+00 1.26699636e+01 0.00000000e+00] [ 3.77670785e-05 6.72901659e-06 2.37486985e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:56 -1211.156574* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.473367 Iterations: 201 Function evaluations: 419 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:01 -1211.156574* 0.0009 FIRE: 1 13:20:01 -1211.156574* 0.0009 FIRE: 2 13:20:01 -1211.156574* 0.0008 FIRE: 3 13:20:01 -1211.156574* 0.0006 FIRE: 4 13:20:01 -1211.156575* 0.0005 FIRE: 5 13:20:01 -1211.156575* 0.0006 FIRE: 6 13:20:01 -1211.156575* 0.0006 FIRE: 7 13:20:01 -1211.156576* 0.0006 FIRE: 8 13:20:01 -1211.156576* 0.0005 FIRE: 9 13:20:01 -1211.156576* 0.0004 FIRE: 10 13:20:01 -1211.156576* 0.0001 FIRE: 11 13:20:01 -1211.156576* 0.0002 FIRE: 12 13:20:01 -1211.156576* 0.0002 FIRE: 13 13:20:02 -1211.156576* 0.0002 FIRE: 14 13:20:02 -1211.156576* 0.0001 FIRE: 15 13:20:02 -1211.156576* 0.0001 FIRE: 16 13:20:02 -1211.156576* 0.0001 FIRE: 17 13:20:02 -1211.156576* 0.0001 FIRE: 18 13:20:02 -1211.156576* 0.0001 FIRE: 19 13:20:02 -1211.156576* 0.0001 FIRE: 20 13:20:02 -1211.156576* 0.0001 Optimization terminated successfully. Current function value: 1.473364 Iterations: 280 Function evaluations: 583 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.4733642927706114 Vacancy Formation Energy (unrelaxed): 1.6135773995388263 Unrelaxed Cell Volume: 4401.224913808289 Relaxed Cell Volume: 4402.1000292351155 Relaxation Volume: -0.8751154268265964 Relaxed Cell Vector: [14.630022770294016, -7.315011102111041, 12.669971306642847, 1.18507105882209e-06, 1.0278030478536689e-05, 23.748660929500318] Unrelaxed Cell Vector: [14.59999997197883, -7.299999985989415, 12.64397087098576, 0.0, 0.0, 23.84170011733123] Relaxed Cell: [[ 1.46300228e+01 0.00000000e+00 0.00000000e+00] [-7.31501110e+00 1.26699713e+01 0.00000000e+00] [ 1.18507106e-06 1.02780305e-05 2.37486609e+01]] Unrelaxed Cell: [[14.59999997 0. 0. ] [-7.29999999 12.64397087 0. ] [ 0. 0. 23.84170012]] Supercell Size: 6 Unrelaxed Cell: [[17.51999997 0. 0. ] [-8.75999998 15.17276505 0. ] [ 0. 0. 28.61004014]] Unrelaxed Cell Vector: [17.519999966374595, -8.759999983187297, 15.17276504518291, 0.0, 0.0, 28.610040140797476] Unrelaxed Cell Energy: -2103.839897252094 Energy of Unrelaxed Cell With Vacancy: -2103.839897252094 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:24 -2097.356320* 0.3238 FIRE: 1 13:20:24 -2097.371755* 0.2959 FIRE: 2 13:20:24 -2097.397055* 0.2428 FIRE: 3 13:20:24 -2097.423289* 0.1697 FIRE: 4 13:20:24 -2097.441787* 0.0840 FIRE: 5 13:20:24 -2097.448091* 0.0668 FIRE: 6 13:20:24 -2097.448389* 0.0651 FIRE: 7 13:20:24 -2097.448955* 0.0616 FIRE: 8 13:20:24 -2097.449734* 0.0566 FIRE: 9 13:20:24 -2097.450654* 0.0501 FIRE: 10 13:20:24 -2097.451633* 0.0445 FIRE: 11 13:20:24 -2097.452587* 0.0386 FIRE: 12 13:20:24 -2097.453450* 0.0322 FIRE: 13 13:20:24 -2097.454240* 0.0250 FIRE: 14 13:20:24 -2097.454894* 0.0246 FIRE: 15 13:20:24 -2097.455390* 0.0261 FIRE: 16 13:20:24 -2097.455769* 0.0254 FIRE: 17 13:20:24 -2097.456105* 0.0217 FIRE: 18 13:20:24 -2097.456431* 0.0210 FIRE: 19 13:20:24 -2097.456676* 0.0170 FIRE: 20 13:20:24 -2097.456672* 0.0101 FIRE: 21 13:20:24 -2097.456688* 0.0099 FIRE: 22 13:20:24 -2097.456721* 0.0096 FIRE: 23 13:20:24 -2097.456766* 0.0091 FIRE: 24 13:20:24 -2097.456821* 0.0085 FIRE: 25 13:20:24 -2097.456883* 0.0077 FIRE: 26 13:20:24 -2097.456946* 0.0069 FIRE: 27 13:20:24 -2097.457008* 0.0063 FIRE: 28 13:20:24 -2097.457070* 0.0055 FIRE: 29 13:20:24 -2097.457127* 0.0047 FIRE: 30 13:20:24 -2097.457174* 0.0036 FIRE: 31 13:20:24 -2097.457206* 0.0023 FIRE: 32 13:20:24 -2097.457220* 0.0020 FIRE: 33 13:20:24 -2097.457218* 0.0032 FIRE: 34 13:20:25 -2097.457219* 0.0031 FIRE: 35 13:20:25 -2097.457221* 0.0031 FIRE: 36 13:20:25 -2097.457225* 0.0029 FIRE: 37 13:20:25 -2097.457229* 0.0028 FIRE: 38 13:20:25 -2097.457233* 0.0026 FIRE: 39 13:20:25 -2097.457238* 0.0024 FIRE: 40 13:20:25 -2097.457243* 0.0021 FIRE: 41 13:20:25 -2097.457247* 0.0018 FIRE: 42 13:20:25 -2097.457252* 0.0015 FIRE: 43 13:20:25 -2097.457256* 0.0013 FIRE: 44 13:20:25 -2097.457260* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.442631 Iterations: 201 Function evaluations: 423 Current VFE: 1.4426311009779056 Energy of Supercell: -2103.839897252094 Unrelaxed Cell Volume: 7605.31665106073 Current Relaxed Cell Volume: 7606.243257798243 Current Relaxation Volume: -0.9266067375128841 Current Cell: [[ 1.75555216e+01 0.00000000e+00 0.00000000e+00] [-8.77776066e+00 1.52035276e+01 0.00000000e+00] [ 8.80271408e-06 7.40477817e-05 2.84978508e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:53 -2097.527266* 0.0112 FIRE: 1 13:20:53 -2097.527282* 0.0104 FIRE: 2 13:20:54 -2097.527309* 0.0088 FIRE: 3 13:20:54 -2097.527338* 0.0067 FIRE: 4 13:20:54 -2097.527364* 0.0046 FIRE: 5 13:20:54 -2097.527381* 0.0032 FIRE: 6 13:20:54 -2097.527389* 0.0035 FIRE: 7 13:20:54 -2097.527391* 0.0036 FIRE: 8 13:20:54 -2097.527392* 0.0035 FIRE: 9 13:20:54 -2097.527393* 0.0034 FIRE: 10 13:20:54 -2097.527395* 0.0032 FIRE: 11 13:20:54 -2097.527397* 0.0030 FIRE: 12 13:20:54 -2097.527400* 0.0027 FIRE: 13 13:20:54 -2097.527402* 0.0023 FIRE: 14 13:20:54 -2097.527404* 0.0019 FIRE: 15 13:20:54 -2097.527406* 0.0015 FIRE: 16 13:20:54 -2097.527407* 0.0009 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.442490 Iterations: 205 Function evaluations: 420 Current VFE: 1.4424899316800293 Energy of Supercell: -2103.839897252094 Unrelaxed Cell Volume: 7605.31665106073 Current Relaxed Cell Volume: 7606.244316637025 Current Relaxation Volume: -0.9276655762951123 Current Cell: [[ 1.75555865e+01 0.00000000e+00 0.00000000e+00] [-8.77779308e+00 1.52035827e+01 0.00000000e+00] [ 9.06015174e-06 7.37016630e-05 2.84976461e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:19 -2097.527408* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.442490 Iterations: 196 Function evaluations: 421 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:44 -2097.527408* 0.0009 FIRE: 1 13:21:44 -2097.527408* 0.0009 FIRE: 2 13:21:44 -2097.527408* 0.0008 FIRE: 3 13:21:44 -2097.527409* 0.0007 FIRE: 4 13:21:44 -2097.527410* 0.0006 FIRE: 5 13:21:44 -2097.527411* 0.0005 FIRE: 6 13:21:44 -2097.527412* 0.0005 FIRE: 7 13:21:44 -2097.527413* 0.0004 FIRE: 8 13:21:44 -2097.527414* 0.0004 FIRE: 9 13:21:44 -2097.527415* 0.0003 FIRE: 10 13:21:44 -2097.527416* 0.0002 FIRE: 11 13:21:44 -2097.527416* 0.0002 FIRE: 12 13:21:44 -2097.527416* 0.0002 FIRE: 13 13:21:44 -2097.527416* 0.0002 FIRE: 14 13:21:44 -2097.527416* 0.0002 FIRE: 15 13:21:44 -2097.527416* 0.0002 FIRE: 16 13:21:45 -2097.527416* 0.0002 FIRE: 17 13:21:45 -2097.527416* 0.0002 FIRE: 18 13:21:45 -2097.527416* 0.0001 FIRE: 19 13:21:45 -2097.527416* 0.0001 FIRE: 20 13:21:45 -2097.527417* 0.0001 Optimization terminated successfully. Current function value: 1.442481 Iterations: 295 Function evaluations: 602 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.4424809666147667 Vacancy Formation Energy (unrelaxed): 1.613577399537462 Unrelaxed Cell Volume: 7605.31665106073 Relaxed Cell Volume: 7606.244316637025 Relaxation Volume: -0.9276655762951123 Relaxed Cell Vector: [17.55559441392048, -8.77779708273992, 15.203591210959388, 1.3261580350050481e-05, 9.337618432448754e-07, 28.49762424601775] Unrelaxed Cell Vector: [17.519999966374595, -8.759999983187297, 15.17276504518291, 0.0, 0.0, 28.610040140797476] Relaxed Cell: [[ 1.75555944e+01 0.00000000e+00 0.00000000e+00] [-8.77779708e+00 1.52035912e+01 0.00000000e+00] [ 1.32615804e-05 9.33761843e-07 2.84976242e+01]] Unrelaxed Cell: [[17.51999997 0. 0. ] [-8.75999998 15.17276505 0. ] [ 0. 0. 28.61004014]] Supercell Size: 7 Unrelaxed Cell: [[ 20.43999996 0. 0. ] [-10.21999998 17.70155922 0. ] [ 0. 0. 33.37838016]] Unrelaxed Cell Vector: [20.43999996077036, -10.21999998038518, 17.701559219380062, 0.0, 0.0, 33.378380164263724] Unrelaxed Cell Energy: -3340.819836840498 Energy of Unrelaxed Cell With Vacancy: -3340.819836840498 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:14 -3334.336260* 0.3238 FIRE: 1 13:22:14 -3334.351697* 0.2959 FIRE: 2 13:22:14 -3334.377017* 0.2428 FIRE: 3 13:22:14 -3334.403310* 0.1696 FIRE: 4 13:22:14 -3334.421907* 0.0838 FIRE: 5 13:22:14 -3334.428326* 0.0635 FIRE: 6 13:22:14 -3334.428622* 0.0618 FIRE: 7 13:22:14 -3334.429187* 0.0585 FIRE: 8 13:22:15 -3334.429966* 0.0546 FIRE: 9 13:22:15 -3334.430885* 0.0502 FIRE: 10 13:22:15 -3334.431864* 0.0450 FIRE: 11 13:22:15 -3334.432820* 0.0390 FIRE: 12 13:22:15 -3334.433684* 0.0326 FIRE: 13 13:22:15 -3334.434476* 0.0252 FIRE: 14 13:22:15 -3334.435130* 0.0239 FIRE: 15 13:22:15 -3334.435620* 0.0255 FIRE: 16 13:22:15 -3334.435990* 0.0249 FIRE: 17 13:22:15 -3334.436317* 0.0214 FIRE: 18 13:22:15 -3334.436648* 0.0209 FIRE: 19 13:22:15 -3334.436938* 0.0167 FIRE: 20 13:22:15 -3334.437042* 0.0101 FIRE: 21 13:22:15 -3334.437063* 0.0099 FIRE: 22 13:22:15 -3334.437103* 0.0096 FIRE: 23 13:22:15 -3334.437159* 0.0091 FIRE: 24 13:22:15 -3334.437227* 0.0084 FIRE: 25 13:22:15 -3334.437301* 0.0077 FIRE: 26 13:22:15 -3334.437377* 0.0068 FIRE: 27 13:22:15 -3334.437448* 0.0062 FIRE: 28 13:22:15 -3334.437517* 0.0055 FIRE: 29 13:22:15 -3334.437577* 0.0046 FIRE: 30 13:22:16 -3334.437619* 0.0035 FIRE: 31 13:22:16 -3334.437637* 0.0022 FIRE: 32 13:22:16 -3334.437634* 0.0026 FIRE: 33 13:22:16 -3334.437635* 0.0026 FIRE: 34 13:22:16 -3334.437637* 0.0025 FIRE: 35 13:22:16 -3334.437640* 0.0023 FIRE: 36 13:22:16 -3334.437644* 0.0021 FIRE: 37 13:22:16 -3334.437648* 0.0018 FIRE: 38 13:22:16 -3334.437653* 0.0016 FIRE: 39 13:22:16 -3334.437657* 0.0015 FIRE: 40 13:22:16 -3334.437662* 0.0014 FIRE: 41 13:22:16 -3334.437667* 0.0013 FIRE: 42 13:22:16 -3334.437671* 0.0012 FIRE: 43 13:22:16 -3334.437674* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.400608 Iterations: 212 Function evaluations: 435 Current VFE: 1.40060759734979 Energy of Supercell: -3340.819836840498 Unrelaxed Cell Volume: 12076.961163489957 Current Relaxed Cell Volume: 12077.983797457468 Current Relaxation Volume: -1.0226339675100462 Current Cell: [[ 2.04812347e+01 0.00000000e+00 0.00000000e+00] [-1.02406174e+01 1.77372698e+01 0.00000000e+00] [ 7.75239092e-05 2.04738736e-05 3.32469290e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:58 -3334.549229* 0.0114 FIRE: 1 13:22:59 -3334.549246* 0.0105 FIRE: 2 13:22:59 -3334.549273* 0.0090 FIRE: 3 13:22:59 -3334.549305* 0.0069 FIRE: 4 13:22:59 -3334.549332* 0.0047 FIRE: 5 13:22:59 -3334.549350* 0.0033 FIRE: 6 13:22:59 -3334.549360* 0.0036 FIRE: 7 13:22:59 -3334.549364* 0.0038 FIRE: 8 13:22:59 -3334.549367* 0.0038 FIRE: 9 13:22:59 -3334.549368* 0.0037 FIRE: 10 13:22:59 -3334.549370* 0.0034 FIRE: 11 13:22:59 -3334.549372* 0.0031 FIRE: 12 13:22:59 -3334.549375* 0.0027 FIRE: 13 13:22:59 -3334.549378* 0.0022 FIRE: 14 13:23:00 -3334.549381* 0.0017 FIRE: 15 13:23:00 -3334.549383* 0.0012 FIRE: 16 13:23:00 -3334.549386* 0.0008 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.400451 Iterations: 193 Function evaluations: 406 Current VFE: 1.4004513433019383 Energy of Supercell: -3340.819836840498 Unrelaxed Cell Volume: 12076.961163489957 Current Relaxed Cell Volume: 12077.985694554423 Current Relaxation Volume: -1.0245310644659185 Current Cell: [[ 2.04812882e+01 0.00000000e+00 0.00000000e+00] [-1.02406443e+01 1.77373156e+01 0.00000000e+00] [ 7.78941883e-05 2.07335715e-05 3.32467617e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:34 -3334.549386* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.400451 Iterations: 232 Function evaluations: 459 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:24:00 -3334.549386* 0.0008 FIRE: 1 13:24:00 -3334.549386* 0.0007 FIRE: 2 13:24:00 -3334.549387* 0.0007 FIRE: 3 13:24:00 -3334.549388* 0.0005 FIRE: 4 13:24:00 -3334.549389* 0.0004 FIRE: 5 13:24:00 -3334.549390* 0.0004 FIRE: 6 13:24:00 -3334.549391* 0.0004 FIRE: 7 13:24:00 -3334.549393* 0.0004 FIRE: 8 13:24:00 -3334.549394* 0.0004 FIRE: 9 13:24:01 -3334.549395* 0.0004 FIRE: 10 13:24:01 -3334.549396* 0.0004 FIRE: 11 13:24:01 -3334.549397* 0.0003 FIRE: 12 13:24:01 -3334.549398* 0.0002 FIRE: 13 13:24:01 -3334.549398* 0.0003 FIRE: 14 13:24:01 -3334.549398* 0.0003 FIRE: 15 13:24:01 -3334.549398* 0.0002 FIRE: 16 13:24:01 -3334.549398* 0.0002 FIRE: 17 13:24:01 -3334.549398* 0.0002 FIRE: 18 13:24:01 -3334.549398* 0.0001 FIRE: 19 13:24:01 -3334.549398* 0.0001 FIRE: 20 13:24:01 -3334.549399* 0.0001 Optimization terminated successfully. Current function value: 1.400439 Iterations: 246 Function evaluations: 538 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.4004385462744722 Vacancy Formation Energy (unrelaxed): 1.613577399537462 Unrelaxed Cell Volume: 12076.961163489957 Relaxed Cell Volume: 12077.985694554423 Relaxation Volume: -1.0245310644659185 Relaxed Cell Vector: [20.481290077514824, -10.240645312684908, 17.73731804307903, 2.573540115676173e-06, 2.7978680673227217e-05, 33.24675972535575] Unrelaxed Cell Vector: [20.43999996077036, -10.21999998038518, 17.701559219380062, 0.0, 0.0, 33.378380164263724] Relaxed Cell: [[ 2.04812901e+01 0.00000000e+00 0.00000000e+00] [-1.02406453e+01 1.77373180e+01 0.00000000e+00] [ 2.57354012e-06 2.79786807e-05 3.32467597e+01]] Unrelaxed Cell: [[ 20.43999996 0. 0. ] [-10.21999998 17.70155922 0. ] [ 0. 0. 33.37838016]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.6135773995388263, 1.613577399537462, 1.613577399537462] Formation Energy By Size: [1.4733642927706114, 1.4424809666147667, 1.4004385462744722] Relaxation Volume By Size: [-0.8751154268265964, -0.9276655762951123, -1.0245310644659185] [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: [1.6135774 1.6135774] Fitting Results: (array([1.61357740e+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: [1.47336429 1.44248097] Fitting Results: (array([1.40005882, 9.16318468]), 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: [-0.87511543 -0.92766558] Fitting Results: (array([-0.99984985, 15.59180259]), 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: [1.6135774 1.6135774] Fitting Results: (array([1.61357740e+00, 3.20193846e-19]), 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: [1.44248097 1.40043855] Fitting Results: (array([ 1.32893333, 24.52629006]), 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: [-0.92766558 -1.02453106] Fitting Results: (array([-1.18927867, 56.50842746]), 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: [1.6135774 1.6135774 1.6135774] Fitting Results: (array([1.61357740e+00, 2.87264033e-10]), array([1.36190109e-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: [1.47336429 1.44248097 1.40043855] Fitting Results: (array([ 1.36817343, 13.62254099]), array([0.00019622]), 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: [-0.87511543 -0.92766558 -1.02453106] Fitting Results: (array([-1.08477033, 27.46842549]), array([0.0013918]), 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: [1.6135774 1.6135774 1.6135774] Fitting Results: (array([ 1.61357740e+00, -2.17077398e-09, 1.04786501e-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: [1.47336429 1.44248097 1.40043855] Fitting Results: (array([ 1.25436628, 106.9228734 , -397.7406113 ]), 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: [-0.87511543 -0.92766558 -1.02453106] Fitting Results: (array([ -1.3878734 , 275.95560349, -1059.30428684]), 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: [1.6135774 1.6135774 1.6135774] Fitting Results: (array([ 1.61357740e+00, -9.90248036e-10, 2.45646426e-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: [1.47336429 1.44248097 1.40043855] Fitting Results: (array([ 1.27482724, 62.11336988, -932.40597032]), 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: [-0.87511543 -0.92766558 -1.02453106] Fitting Results: (array([-1.33337963e+00, 1.56614259e+02, -2.48328085e+03]), 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: [1.6135774 1.6135774 1.6135774] Fitting Results: (array([ 1.61357740e+00, -6.00614737e-10, 7.96034797e-08]), 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: [1.47336429 1.44248097 1.40043855] Fitting Results: (array([ 1.28815036e+00, 4.73239665e+01, -3.02152818e+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: [-0.87511543 -0.92766558 -1.02453106] Fitting Results: (array([-1.29789611e+00, 1.17225578e+02, -8.04724904e+03]), 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: [[1.6135773995355887, 1.613577399537462], [1.6135773995364286], [1.6135773995394262], [1.6135773995388876], [1.613577399538537]] Formation Energy Fits By Size: [[1.4000588153017937, 1.3289333274279869], [1.3681734317953964], [1.2543662836893195], [1.2748272441966528], [1.2881503641975944]] Relaxation Volume Fits By Size: [[-0.9998498475430739, -1.189278666394219], [-1.0847703270615974], [-1.387873395834935], [-1.3333796314007162], [-1.2978961083960219]] [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" 1.613577399537462 "source-unit" "eV" "source-std-uncert-value" 1.2797027466149453e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.919999994395766 "source-unit" "angstrom" } "host-b" { "source-value" 2.919999994395766 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340023466246 "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" 4.869999762157688 "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" 2.919999994395766 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.919999994395766 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.768340023466246 "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" 1.3289333274279869 "source-unit" "eV" "source-std-uncert-value" 0.07456704483676586 } "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" 2.919999994395766 "source-unit" "angstrom" } "host-b" { "source-value" 2.919999994395766 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340023466246 "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" 4.869999762157688 "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" 2.919999994395766 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.919999994395766 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.768340023466246 "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" -1.189278666394219 "source-unit" "angstrom^3" "source-std-uncert-value" 0.19860590088657235 } "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" 2.919999994395766 "source-unit" "angstrom" } "host-b" { "source-value" 2.919999994395766 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340023466246 "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" ] } } ]