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_SaLee_2008_FeTi__MO_260546967793_002 [2.9200000129640147, 4.768340053788068] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.60000006 0. 0. ] [-7.30000003 12.64397095 0. ] [ 0. 0. 23.84170027]] Unrelaxed Cell Vector: [14.600000064820073, -7.300000032410036, 12.643970951388635, 0.0, 0.0, 23.841700268940336] Unrelaxed Cell Energy: -1217.500000000375 Energy of Unrelaxed Cell With Vacancy: -1217.500000000375 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:01 -1211.081381* 0.2707 FIRE: 1 13:20:01 -1211.086577* 0.2555 FIRE: 2 13:20:01 -1211.095747* 0.2260 FIRE: 3 13:20:01 -1211.106780* 0.1843 FIRE: 4 13:20:01 -1211.117259* 0.1332 FIRE: 5 13:20:01 -1211.125125* 0.0763 FIRE: 6 13:20:01 -1211.129296* 0.0439 FIRE: 7 13:20:01 -1211.130102* 0.0421 FIRE: 8 13:20:01 -1211.130218* 0.0414 FIRE: 9 13:20:01 -1211.130441* 0.0401 FIRE: 10 13:20:01 -1211.130755* 0.0381 FIRE: 11 13:20:01 -1211.131136* 0.0356 FIRE: 12 13:20:01 -1211.131555* 0.0324 FIRE: 13 13:20:01 -1211.131983* 0.0288 FIRE: 14 13:20:01 -1211.132390* 0.0248 FIRE: 15 13:20:01 -1211.132782* 0.0200 FIRE: 16 13:20:01 -1211.133112* 0.0144 FIRE: 17 13:20:01 -1211.133332* 0.0106 FIRE: 18 13:20:01 -1211.133416* 0.0109 FIRE: 19 13:20:01 -1211.133420* 0.0108 FIRE: 20 13:20:01 -1211.133429* 0.0106 FIRE: 21 13:20:01 -1211.133442* 0.0104 FIRE: 22 13:20:01 -1211.133459* 0.0100 FIRE: 23 13:20:01 -1211.133479* 0.0096 FIRE: 24 13:20:01 -1211.133502* 0.0091 FIRE: 25 13:20:01 -1211.133527* 0.0086 FIRE: 26 13:20:01 -1211.133556* 0.0079 FIRE: 27 13:20:01 -1211.133590* 0.0071 FIRE: 28 13:20:01 -1211.133626* 0.0061 FIRE: 29 13:20:01 -1211.133665* 0.0050 FIRE: 30 13:20:01 -1211.133705* 0.0046 FIRE: 31 13:20:01 -1211.133745* 0.0048 FIRE: 32 13:20:01 -1211.133785* 0.0049 FIRE: 33 13:20:01 -1211.133824* 0.0048 FIRE: 34 13:20:01 -1211.133865* 0.0044 FIRE: 35 13:20:01 -1211.133907* 0.0037 FIRE: 36 13:20:01 -1211.133948* 0.0028 FIRE: 37 13:20:01 -1211.133980* 0.0022 FIRE: 38 13:20:01 -1211.133994* 0.0021 FIRE: 39 13:20:01 -1211.133995* 0.0021 FIRE: 40 13:20:01 -1211.133996* 0.0020 FIRE: 41 13:20:01 -1211.133997* 0.0018 FIRE: 42 13:20:01 -1211.133999* 0.0016 FIRE: 43 13:20:01 -1211.134001* 0.0014 FIRE: 44 13:20:01 -1211.134002* 0.0011 FIRE: 45 13:20:01 -1211.134004* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.950301 Iterations: 223 Function evaluations: 452 Current VFE: 0.950300697504872 Energy of Supercell: -1217.500000000375 Unrelaxed Cell Volume: 4401.224997770322 Current Relaxed Cell Volume: 4397.356186470873 Current Relaxation Volume: 3.8688112994495896 Current Cell: [[ 1.47124763e+01 0.00000000e+00 0.00000000e+00] [-7.35623785e+00 1.27413784e+01 0.00000000e+00] [ 1.30224927e-04 -5.02965806e-05 2.34579176e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:15 -1211.679699* 0.0325 FIRE: 1 13:20:15 -1211.679805* 0.0310 FIRE: 2 13:20:15 -1211.679994* 0.0280 FIRE: 3 13:20:15 -1211.680231* 0.0239 FIRE: 4 13:20:15 -1211.680470* 0.0189 FIRE: 5 13:20:15 -1211.680674* 0.0137 FIRE: 6 13:20:15 -1211.680821* 0.0093 FIRE: 7 13:20:15 -1211.680909* 0.0071 FIRE: 8 13:20:15 -1211.680956* 0.0077 FIRE: 9 13:20:15 -1211.680971* 0.0093 FIRE: 10 13:20:15 -1211.680976* 0.0090 FIRE: 11 13:20:15 -1211.680986* 0.0086 FIRE: 12 13:20:15 -1211.681000* 0.0079 FIRE: 13 13:20:15 -1211.681016* 0.0070 FIRE: 14 13:20:15 -1211.681034* 0.0060 FIRE: 15 13:20:15 -1211.681051* 0.0048 FIRE: 16 13:20:15 -1211.681067* 0.0038 FIRE: 17 13:20:15 -1211.681082* 0.0031 FIRE: 18 13:20:15 -1211.681093* 0.0024 FIRE: 19 13:20:15 -1211.681100* 0.0016 FIRE: 20 13:20:15 -1211.681103* 0.0028 FIRE: 21 13:20:15 -1211.681103* 0.0027 FIRE: 22 13:20:15 -1211.681104* 0.0027 FIRE: 23 13:20:15 -1211.681105* 0.0026 FIRE: 24 13:20:15 -1211.681106* 0.0024 FIRE: 25 13:20:15 -1211.681107* 0.0023 FIRE: 26 13:20:15 -1211.681108* 0.0021 FIRE: 27 13:20:15 -1211.681110* 0.0019 FIRE: 28 13:20:15 -1211.681111* 0.0016 FIRE: 29 13:20:15 -1211.681113* 0.0014 FIRE: 30 13:20:15 -1211.681115* 0.0011 FIRE: 31 13:20:15 -1211.681116* 0.0009 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.948880 Iterations: 337 Function evaluations: 614 Current VFE: 0.9488802742991993 Energy of Supercell: -1217.500000000375 Unrelaxed Cell Volume: 4401.224997770322 Current Relaxed Cell Volume: 4397.303468268571 Current Relaxation Volume: 3.921529501751138 Current Cell: [[ 1.47127003e+01 0.00000000e+00 0.00000000e+00] [-7.35635020e+00 1.27415726e+01 0.00000000e+00] [ 4.71787461e-06 -6.15614665e-05 2.34569216e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:30 -1211.681120* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.948880 Iterations: 211 Function evaluations: 422 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:41 -1211.681120* 0.0009 FIRE: 1 13:20:41 -1211.681120* 0.0009 FIRE: 2 13:20:41 -1211.681121* 0.0009 FIRE: 3 13:20:41 -1211.681121* 0.0008 FIRE: 4 13:20:41 -1211.681122* 0.0008 FIRE: 5 13:20:41 -1211.681124* 0.0008 FIRE: 6 13:20:41 -1211.681125* 0.0008 FIRE: 7 13:20:41 -1211.681126* 0.0008 FIRE: 8 13:20:41 -1211.681128* 0.0008 FIRE: 9 13:20:41 -1211.681129* 0.0006 FIRE: 10 13:20:41 -1211.681130* 0.0005 FIRE: 11 13:20:41 -1211.681131* 0.0002 FIRE: 12 13:20:41 -1211.681131* 0.0001 FIRE: 13 13:20:42 -1211.681131* 0.0001 FIRE: 14 13:20:42 -1211.681131* 0.0001 FIRE: 15 13:20:42 -1211.681131* 0.0001 FIRE: 16 13:20:42 -1211.681131* 0.0001 FIRE: 17 13:20:42 -1211.681131* 0.0001 FIRE: 18 13:20:42 -1211.681131* 0.0000 FIRE: 19 13:20:42 -1211.681131* 0.0000 FIRE: 20 13:20:42 -1211.681131* 0.0000 Optimization terminated successfully. Current function value: 0.948869 Iterations: 305 Function evaluations: 623 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.9488690433054217 Vacancy Formation Energy (unrelaxed): 1.548619241375718 Unrelaxed Cell Volume: 4401.224997770322 Relaxed Cell Volume: 4397.303468268571 Relaxation Volume: 3.921529501751138 Relaxed Cell Vector: [14.712709855751847, -7.35635486851084, 12.741580472824294, 7.825673781668412e-06, -1.2134375790062405e-06, 23.456872713351395] Unrelaxed Cell Vector: [14.600000064820073, -7.300000032410036, 12.643970951388635, 0.0, 0.0, 23.841700268940336] Relaxed Cell: [[ 1.47127099e+01 0.00000000e+00 0.00000000e+00] [-7.35635487e+00 1.27415805e+01 0.00000000e+00] [ 7.82567378e-06 -1.21343758e-06 2.34568727e+01]] Unrelaxed Cell: [[14.60000006 0. 0. ] [-7.30000003 12.64397095 0. ] [ 0. 0. 23.84170027]] Supercell Size: 6 Unrelaxed Cell: [[17.52000008 0. 0. ] [-8.76000004 15.17276514 0. ] [ 0. 0. 28.61004032]] Unrelaxed Cell Vector: [17.52000007778409, -8.760000038892045, 15.17276514166636, 0.0, 0.0, 28.610040322728405] Unrelaxed Cell Energy: -2103.840000000716 Energy of Unrelaxed Cell With Vacancy: -2103.840000000716 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:56 -2097.421381* 0.2707 FIRE: 1 13:20:56 -2097.426578* 0.2555 FIRE: 2 13:20:56 -2097.435750* 0.2260 FIRE: 3 13:20:56 -2097.446792* 0.1843 FIRE: 4 13:20:56 -2097.457291* 0.1333 FIRE: 5 13:20:56 -2097.465198* 0.0764 FIRE: 6 13:20:56 -2097.469447* 0.0438 FIRE: 7 13:20:56 -2097.470399* 0.0422 FIRE: 8 13:20:56 -2097.470523* 0.0415 FIRE: 9 13:20:56 -2097.470763* 0.0402 FIRE: 10 13:20:56 -2097.471100* 0.0383 FIRE: 11 13:20:56 -2097.471513* 0.0358 FIRE: 12 13:20:56 -2097.471972* 0.0327 FIRE: 13 13:20:56 -2097.472446* 0.0292 FIRE: 14 13:20:56 -2097.472906* 0.0253 FIRE: 15 13:20:56 -2097.473364* 0.0206 FIRE: 16 13:20:56 -2097.473777* 0.0159 FIRE: 17 13:20:56 -2097.474095* 0.0133 FIRE: 18 13:20:56 -2097.474289* 0.0120 FIRE: 19 13:20:56 -2097.474371* 0.0177 FIRE: 20 13:20:56 -2097.474381* 0.0175 FIRE: 21 13:20:56 -2097.474400* 0.0171 FIRE: 22 13:20:56 -2097.474428* 0.0166 FIRE: 23 13:20:56 -2097.474464* 0.0159 FIRE: 24 13:20:56 -2097.474505* 0.0150 FIRE: 25 13:20:56 -2097.474551* 0.0140 FIRE: 26 13:20:56 -2097.474599* 0.0129 FIRE: 27 13:20:56 -2097.474653* 0.0115 FIRE: 28 13:20:56 -2097.474709* 0.0099 FIRE: 29 13:20:56 -2097.474767* 0.0079 FIRE: 30 13:20:56 -2097.474821* 0.0057 FIRE: 31 13:20:56 -2097.474868* 0.0044 FIRE: 32 13:20:56 -2097.474907* 0.0053 FIRE: 33 13:20:56 -2097.474941* 0.0058 FIRE: 34 13:20:56 -2097.474976* 0.0058 FIRE: 35 13:20:56 -2097.475015* 0.0056 FIRE: 36 13:20:56 -2097.475061* 0.0053 FIRE: 37 13:20:56 -2097.475103* 0.0048 FIRE: 38 13:20:56 -2097.475126* 0.0033 FIRE: 39 13:20:56 -2097.475120* 0.0034 FIRE: 40 13:20:56 -2097.475122* 0.0032 FIRE: 41 13:20:56 -2097.475126* 0.0030 FIRE: 42 13:20:56 -2097.475131* 0.0028 FIRE: 43 13:20:57 -2097.475138* 0.0024 FIRE: 44 13:20:57 -2097.475144* 0.0020 FIRE: 45 13:20:57 -2097.475150* 0.0016 FIRE: 46 13:20:57 -2097.475156* 0.0016 FIRE: 47 13:20:57 -2097.475161* 0.0015 FIRE: 48 13:20:57 -2097.475165* 0.0014 FIRE: 49 13:20:57 -2097.475170* 0.0014 FIRE: 50 13:20:57 -2097.475174* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.546765 Iterations: 218 Function evaluations: 445 Current VFE: 0.5467651179405948 Energy of Supercell: -2103.840000000716 Unrelaxed Cell Volume: 7605.31679614711 Current Relaxed Cell Volume: 7601.743073956877 Current Relaxation Volume: 3.573722190232729 Current Cell: [[ 1.76577046e+01 0.00000000e+00 0.00000000e+00] [-8.82885284e+00 1.52920211e+01 0.00000000e+00] [-6.02405299e-05 1.33420644e-04 2.81523110e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:07 -2098.423235* 0.0317 FIRE: 1 13:21:07 -2098.423340* 0.0303 FIRE: 2 13:21:07 -2098.423527* 0.0274 FIRE: 3 13:21:07 -2098.423761* 0.0234 FIRE: 4 13:21:07 -2098.423998* 0.0185 FIRE: 5 13:21:07 -2098.424199* 0.0134 FIRE: 6 13:21:07 -2098.424344* 0.0088 FIRE: 7 13:21:07 -2098.424430* 0.0075 FIRE: 8 13:21:07 -2098.424477* 0.0072 FIRE: 9 13:21:07 -2098.424496* 0.0089 FIRE: 10 13:21:07 -2098.424501* 0.0087 FIRE: 11 13:21:07 -2098.424511* 0.0083 FIRE: 12 13:21:08 -2098.424525* 0.0076 FIRE: 13 13:21:08 -2098.424542* 0.0068 FIRE: 14 13:21:08 -2098.424560* 0.0058 FIRE: 15 13:21:08 -2098.424579* 0.0048 FIRE: 16 13:21:08 -2098.424595* 0.0038 FIRE: 17 13:21:08 -2098.424611* 0.0032 FIRE: 18 13:21:08 -2098.424623* 0.0024 FIRE: 19 13:21:08 -2098.424632* 0.0018 FIRE: 20 13:21:08 -2098.424636* 0.0027 FIRE: 21 13:21:08 -2098.424637* 0.0038 FIRE: 22 13:21:08 -2098.424638* 0.0037 FIRE: 23 13:21:08 -2098.424639* 0.0036 FIRE: 24 13:21:08 -2098.424640* 0.0034 FIRE: 25 13:21:08 -2098.424642* 0.0032 FIRE: 26 13:21:08 -2098.424644* 0.0030 FIRE: 27 13:21:08 -2098.424646* 0.0027 FIRE: 28 13:21:08 -2098.424649* 0.0024 FIRE: 29 13:21:08 -2098.424651* 0.0020 FIRE: 30 13:21:08 -2098.424654* 0.0016 FIRE: 31 13:21:08 -2098.424656* 0.0012 FIRE: 32 13:21:08 -2098.424658* 0.0008 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.545340 Iterations: 208 Function evaluations: 431 Current VFE: 0.5453402127491245 Energy of Supercell: -2103.840000000716 Unrelaxed Cell Volume: 7605.31679614711 Current Relaxed Cell Volume: 7601.696127262927 Current Relaxation Volume: 3.620668884183033 Current Cell: [[ 1.76578668e+01 0.00000000e+00 0.00000000e+00] [-8.82893307e+00 1.52921609e+01 0.00000000e+00] [-6.18290300e-05 1.32938832e-04 2.81516212e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:27 -2098.424660* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.545340 Iterations: 268 Function evaluations: 520 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:39 -2098.424660* 0.0009 FIRE: 1 13:21:39 -2098.424660* 0.0009 FIRE: 2 13:21:39 -2098.424661* 0.0008 FIRE: 3 13:21:39 -2098.424662* 0.0008 FIRE: 4 13:21:39 -2098.424663* 0.0008 FIRE: 5 13:21:39 -2098.424664* 0.0008 FIRE: 6 13:21:39 -2098.424665* 0.0008 FIRE: 7 13:21:39 -2098.424667* 0.0008 FIRE: 8 13:21:39 -2098.424669* 0.0007 FIRE: 9 13:21:39 -2098.424670* 0.0006 FIRE: 10 13:21:39 -2098.424672* 0.0005 FIRE: 11 13:21:39 -2098.424673* 0.0003 FIRE: 12 13:21:39 -2098.424675* 0.0002 FIRE: 13 13:21:39 -2098.424675* 0.0001 FIRE: 14 13:21:39 -2098.424675* 0.0001 FIRE: 15 13:21:39 -2098.424675* 0.0001 FIRE: 16 13:21:39 -2098.424675* 0.0001 FIRE: 17 13:21:39 -2098.424675* 0.0001 FIRE: 18 13:21:39 -2098.424675* 0.0001 FIRE: 19 13:21:39 -2098.424675* 0.0001 FIRE: 20 13:21:39 -2098.424675* 0.0000 Optimization terminated successfully. Current function value: 0.545325 Iterations: 262 Function evaluations: 553 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.545324980141686 Vacancy Formation Energy (unrelaxed): 1.5486192413754907 Unrelaxed Cell Volume: 7605.31679614711 Relaxed Cell Volume: 7601.696127262927 Relaxation Volume: 3.620668884183033 Relaxed Cell Vector: [17.657875081083855, -8.82893645436051, 15.29216791922045, -8.268563514912208e-05, 1.335987900158864e-05, 28.151585629540868] Unrelaxed Cell Vector: [17.52000007778409, -8.760000038892045, 15.17276514166636, 0.0, 0.0, 28.610040322728405] Relaxed Cell: [[ 1.76578751e+01 0.00000000e+00 0.00000000e+00] [-8.82893645e+00 1.52921679e+01 0.00000000e+00] [-8.26856351e-05 1.33598790e-05 2.81515856e+01]] Unrelaxed Cell: [[17.52000008 0. 0. ] [-8.76000004 15.17276514 0. ] [ 0. 0. 28.61004032]] Supercell Size: 7 Unrelaxed Cell: [[ 20.44000009 0. 0. ] [-10.22000005 17.70155933 0. ] [ 0. 0. 33.37838038]] Unrelaxed Cell Vector: [20.440000090748104, -10.220000045374052, 17.70155933194409, 0.0, 0.0, 33.378380376516475] Unrelaxed Cell Energy: -3340.82000000121 Energy of Unrelaxed Cell With Vacancy: -3340.82000000121 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:53 -3334.401381* 0.2707 FIRE: 1 13:21:53 -3334.406578* 0.2555 FIRE: 2 13:21:53 -3334.415750* 0.2260 FIRE: 3 13:21:53 -3334.426792* 0.1843 FIRE: 4 13:21:53 -3334.437292* 0.1333 FIRE: 5 13:21:53 -3334.445202* 0.0764 FIRE: 6 13:21:53 -3334.449459* 0.0438 FIRE: 7 13:21:53 -3334.450431* 0.0422 FIRE: 8 13:21:53 -3334.450557* 0.0416 FIRE: 9 13:21:53 -3334.450800* 0.0403 FIRE: 10 13:21:53 -3334.451143* 0.0383 FIRE: 11 13:21:53 -3334.451562* 0.0358 FIRE: 12 13:21:53 -3334.452030* 0.0328 FIRE: 13 13:21:53 -3334.452517* 0.0293 FIRE: 14 13:21:53 -3334.452991* 0.0254 FIRE: 15 13:21:53 -3334.453469* 0.0207 FIRE: 16 13:21:53 -3334.453908* 0.0162 FIRE: 17 13:21:53 -3334.454263* 0.0137 FIRE: 18 13:21:53 -3334.454506* 0.0121 FIRE: 19 13:21:53 -3334.454650* 0.0179 FIRE: 20 13:21:53 -3334.454750* 0.0219 FIRE: 21 13:21:53 -3334.454869* 0.0234 FIRE: 22 13:21:54 -3334.455041* 0.0218 FIRE: 23 13:21:54 -3334.455236* 0.0166 FIRE: 24 13:21:54 -3334.455353* 0.0090 FIRE: 25 13:21:54 -3334.455364* 0.0088 FIRE: 26 13:21:54 -3334.455386* 0.0084 FIRE: 27 13:21:54 -3334.455416* 0.0078 FIRE: 28 13:21:54 -3334.455453* 0.0070 FIRE: 29 13:21:54 -3334.455492* 0.0061 FIRE: 30 13:21:54 -3334.455532* 0.0051 FIRE: 31 13:21:54 -3334.455568* 0.0040 FIRE: 32 13:21:54 -3334.455601* 0.0027 FIRE: 33 13:21:54 -3334.455628* 0.0019 FIRE: 34 13:21:54 -3334.455646* 0.0035 FIRE: 35 13:21:54 -3334.455654* 0.0046 FIRE: 36 13:21:54 -3334.455656* 0.0051 FIRE: 37 13:21:54 -3334.455657* 0.0050 FIRE: 38 13:21:54 -3334.455659* 0.0048 FIRE: 39 13:21:54 -3334.455663* 0.0045 FIRE: 40 13:21:54 -3334.455666* 0.0042 FIRE: 41 13:21:54 -3334.455671* 0.0038 FIRE: 42 13:21:54 -3334.455675* 0.0033 FIRE: 43 13:21:54 -3334.455680* 0.0028 FIRE: 44 13:21:54 -3334.455684* 0.0021 FIRE: 45 13:21:54 -3334.455689* 0.0014 FIRE: 46 13:21:54 -3334.455693* 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.015805 Iterations: 208 Function evaluations: 445 Current VFE: -0.015805372455361066 Energy of Supercell: -3340.82000000121 Unrelaxed Cell Volume: 12076.961393881755 Current Relaxed Cell Volume: 12073.794279560028 Current Relaxation Volume: 3.1671143217263307 Current Cell: [[ 2.06022760e+01 0.00000000e+00 0.00000000e+00] [-1.03011377e+01 1.78420941e+01 0.00000000e+00] [-6.38727087e-05 1.35587650e-04 3.28460194e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:14 -3335.965805* 0.0311 FIRE: 1 13:22:14 -3335.965910* 0.0297 FIRE: 2 13:22:14 -3335.966097* 0.0268 FIRE: 3 13:22:14 -3335.966331* 0.0229 FIRE: 4 13:22:14 -3335.966568* 0.0182 FIRE: 5 13:22:14 -3335.966771* 0.0132 FIRE: 6 13:22:14 -3335.966917* 0.0090 FIRE: 7 13:22:14 -3335.967006* 0.0070 FIRE: 8 13:22:14 -3335.967055* 0.0075 FIRE: 9 13:22:14 -3335.967076* 0.0090 FIRE: 10 13:22:14 -3335.967081* 0.0088 FIRE: 11 13:22:14 -3335.967092* 0.0083 FIRE: 12 13:22:14 -3335.967106* 0.0077 FIRE: 13 13:22:15 -3335.967124* 0.0068 FIRE: 14 13:22:15 -3335.967142* 0.0058 FIRE: 15 13:22:15 -3335.967161* 0.0048 FIRE: 16 13:22:15 -3335.967179* 0.0038 FIRE: 17 13:22:15 -3335.967195* 0.0033 FIRE: 18 13:22:15 -3335.967209* 0.0026 FIRE: 19 13:22:15 -3335.967219* 0.0017 FIRE: 20 13:22:15 -3335.967225* 0.0026 FIRE: 21 13:22:15 -3335.967228* 0.0037 FIRE: 22 13:22:15 -3335.967232* 0.0044 FIRE: 23 13:22:15 -3335.967238* 0.0044 FIRE: 24 13:22:15 -3335.967247* 0.0038 FIRE: 25 13:22:15 -3335.967257* 0.0027 FIRE: 26 13:22:15 -3335.967265* 0.0022 FIRE: 27 13:22:15 -3335.967270* 0.0016 FIRE: 28 13:22:15 -3335.967270* 0.0015 FIRE: 29 13:22:15 -3335.967272* 0.0013 FIRE: 30 13:22:15 -3335.967273* 0.0010 FIRE: 31 13:22:15 -3335.967275* 0.0008 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.017277 Iterations: 297 Function evaluations: 574 Current VFE: -0.017276624634178006 Energy of Supercell: -3340.82000000121 Unrelaxed Cell Volume: 12076.961393881755 Current Relaxed Cell Volume: 12073.75139500621 Current Relaxation Volume: 3.2099988755453523 Current Cell: [[ 2.06024068e+01 0.00000000e+00 0.00000000e+00] [-1.03012036e+01 1.78422075e+01 0.00000000e+00] [-7.32654180e-05 5.11676900e-06 3.28454854e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:41 -3335.967277* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.017277 Iterations: 223 Function evaluations: 449 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:54 -3335.967277* 0.0008 FIRE: 1 13:22:54 -3335.967277* 0.0007 FIRE: 2 13:22:54 -3335.967278* 0.0006 FIRE: 3 13:22:54 -3335.967278* 0.0005 FIRE: 4 13:22:54 -3335.967279* 0.0004 FIRE: 5 13:22:55 -3335.967280* 0.0003 FIRE: 6 13:22:55 -3335.967281* 0.0003 FIRE: 7 13:22:55 -3335.967281* 0.0003 FIRE: 8 13:22:55 -3335.967282* 0.0004 FIRE: 9 13:22:55 -3335.967282* 0.0004 FIRE: 10 13:22:55 -3335.967282* 0.0003 FIRE: 11 13:22:55 -3335.967282* 0.0003 FIRE: 12 13:22:55 -3335.967282* 0.0003 FIRE: 13 13:22:55 -3335.967282* 0.0002 FIRE: 14 13:22:55 -3335.967282* 0.0002 FIRE: 15 13:22:55 -3335.967283* 0.0002 FIRE: 16 13:22:55 -3335.967283* 0.0002 FIRE: 17 13:22:55 -3335.967283* 0.0002 FIRE: 18 13:22:55 -3335.967283* 0.0001 FIRE: 19 13:22:55 -3335.967283* 0.0001 FIRE: 20 13:22:55 -3335.967283* 0.0001 Optimization terminated successfully. Current function value: -0.017283 Iterations: 256 Function evaluations: 551 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -0.01728288843514747 Vacancy Formation Energy (unrelaxed): 1.5486192413754907 Unrelaxed Cell Volume: 12076.961393881755 Relaxed Cell Volume: 12073.75139500621 Relaxation Volume: 3.2099988755453523 Relaxed Cell Vector: [20.602404831965924, -10.301202700963941, 17.842206236668254, 4.367153592644873e-07, 7.150987721533682e-06, 32.84548767847819] Unrelaxed Cell Vector: [20.440000090748104, -10.220000045374052, 17.70155933194409, 0.0, 0.0, 33.378380376516475] Relaxed Cell: [[ 2.06024048e+01 0.00000000e+00 0.00000000e+00] [-1.03012027e+01 1.78422062e+01 0.00000000e+00] [ 4.36715359e-07 7.15098772e-06 3.28454877e+01]] Unrelaxed Cell: [[ 20.44000009 0. 0. ] [-10.22000005 17.70155933 0. ] [ 0. 0. 33.37838038]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.548619241375718, 1.5486192413754907, 1.5486192413754907] Formation Energy By Size: [0.9488690433054217, 0.545324980141686, -0.01728288843514747] Relaxation Volume By Size: [3.921529501751138, 3.620668884183033, 3.2099988755453523] [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: [1.54861924 1.54861924] Fitting Results: (array([1.54861924e+00, 6.74553148e-11]), 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: [0.94886904 0.54532498] Fitting Results: (array([-8.99378794e-03, 1.19732854e+02]), 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: [3.9215295 3.62066888] Fitting Results: (array([ 3.20739881, 89.26633708]), 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: [1.54861924 1.54861924] Fitting Results: (array([1.54861924e+00, 8.85605451e-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: [ 0.54532498 -0.01728289] Fitting Results: (array([ -0.97415926, 328.20859659]), 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: [3.62066888 3.20999888] Fitting Results: (array([ 2.5115365 , 239.57259528]), 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: [1.54861924 1.54861924 1.54861924] Fitting Results: (array([1.54861924e+00, 4.79448303e-11]), array([3.79373163e-27]), 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: [ 0.94886904 0.54532498 -0.01728289] Fitting Results: (array([ -0.44167513, 180.24585535]), array([0.03613165]), 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: [3.9215295 3.62066888 3.20999888] Fitting Results: (array([ 2.89544542, 132.8948317 ]), array([0.01878153]), 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: [1.54861924 1.54861924 1.54861924] Fitting Results: (array([ 1.54861924e+00, -3.62305668e-10, 1.74890355e-09]), 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: [ 0.94886904 0.54532498 -0.01728289] Fitting Results: (array([-1.98602629e+00, 1.44632167e+03, -5.39729874e+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: [3.9215295 3.62066888 3.20999888] Fitting Results: (array([ 1.78200344e+00, 1.04570663e+03, -3.89132936e+03]), 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: [1.54861924 1.54861924 1.54861924] Fitting Results: (array([ 1.54861924e+00, -1.65273990e-10, 4.09987832e-09]), 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: [ 0.94886904 0.54532498 -0.01728289] Fitting Results: (array([-1.70837319e+00, 8.38261362e+02, -1.26526521e+04]), 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: [3.9215295 3.62066888 3.20999888] Fitting Results: (array([ 1.98218500e+00, 6.07309012e+02, -9.12227372e+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: [1.54861924 1.54861924 1.54861924] Fitting Results: (array([ 1.54861924e+00, -1.00243559e-10, 1.32859487e-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: [ 0.94886904 0.54532498 -0.01728289] Fitting Results: (array([-1.52757983e+00, 6.37570696e+02, -4.10018232e+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: [3.9215295 3.62066888 3.20999888] Fitting Results: (array([ 2.11253288e+00, 4.62615617e+02, -2.95613799e+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: [[1.5486192413751787, 1.548619241375491], [1.5486192413753186], [1.5486192413758184], [1.5486192413757287], [1.5486192413756708]] Formation Energy Fits By Size: [[-0.008993787940368238, -0.9741592633374783], [-0.4416751269390189], [-1.9860262939957365], [-1.7083731872756827], [-1.5275798340926985]] Relaxation Volume Fits By Size: [[3.2073988051059663, 2.5115364986497704], [2.8954454228196007], [1.7820034354295673], [1.982184996169139], [2.112532882562506]] [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" 1.548619241375491 "source-unit" "eV" "source-std-uncert-value" 6.2638009694637815e-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" 2.9200000129640147 "source-unit" "angstrom" } "host-b" { "source-value" 2.9200000129640147 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340053788068 "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" 4.870000000001442 "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" 2.9200000129640147 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9200000129640147 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.768340053788068 "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" -0.9741592633374783 "source-unit" "eV" "source-std-uncert-value" 1.0118670306776458 } "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" 2.9200000129640147 "source-unit" "angstrom" } "host-b" { "source-value" 2.9200000129640147 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340053788068 "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" 4.870000000001442 "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" 2.9200000129640147 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9200000129640147 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.768340053788068 "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" 2.5115364986497704 "source-unit" "angstrom^3" "source-std-uncert-value" 0.729534043346025 } "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" 2.9200000129640147 "source-unit" "angstrom" } "host-b" { "source-value" 2.9200000129640147 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340053788068 "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" ] } } ]