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 EAM_Dynamo_ZhouJohnsonWadley_2004_Ti__MO_723456820410_005 [2.9353620638356768, 4.775145580848001] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.67681032 0. 0. ] [-7.33840516 12.71049058 0. ] [ 0. 0. 23.8757279 ]] Unrelaxed Cell Vector: [14.676810319178383, -7.3384051595891915, 12.710490582934074, 0.0, 0.0, 23.875727904240005] Unrelaxed Cell Energy: -1217.5259490977721 Energy of Unrelaxed Cell With Vacancy: -1217.5259490977721 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:46 -1210.968069* 0.2340 FIRE: 1 13:19:46 -1210.953656* 0.2189 FIRE: 2 13:19:46 -1210.965140* 0.1888 FIRE: 3 13:19:46 -1210.978499* 0.1468 FIRE: 4 13:19:46 -1210.988324* 0.0957 FIRE: 5 13:19:46 -1210.997077* 0.0481 FIRE: 6 13:19:46 -1211.000942* 0.0405 FIRE: 7 13:19:46 -1211.001435* 0.0542 FIRE: 8 13:19:46 -1211.001640* 0.0528 FIRE: 9 13:19:46 -1211.002031* 0.0501 FIRE: 10 13:19:46 -1211.002572* 0.0461 FIRE: 11 13:19:46 -1211.003515* 0.0410 FIRE: 12 13:19:46 -1211.004802* 0.0347 FIRE: 13 13:19:46 -1211.005476* 0.0276 FIRE: 14 13:19:46 -1211.006080* 0.0211 FIRE: 15 13:19:46 -1211.006909* 0.0161 FIRE: 16 13:19:46 -1211.007582* 0.0103 FIRE: 17 13:19:46 -1211.007439* 0.0102 FIRE: 18 13:19:46 -1211.007690* 0.0193 FIRE: 19 13:19:46 -1211.007701* 0.0191 FIRE: 20 13:19:46 -1211.008023* 0.0187 FIRE: 21 13:19:46 -1211.007755* 0.0180 FIRE: 22 13:19:46 -1211.007795* 0.0172 FIRE: 23 13:19:46 -1211.007841* 0.0161 FIRE: 24 13:19:46 -1211.008191* 0.0149 FIRE: 25 13:19:46 -1211.008244* 0.0135 FIRE: 26 13:19:46 -1211.008302* 0.0118 FIRE: 27 13:19:46 -1211.008363* 0.0098 FIRE: 28 13:19:46 -1211.008422* 0.0074 FIRE: 29 13:19:46 -1211.008475* 0.0047 FIRE: 30 13:19:46 -1211.008517* 0.0037 FIRE: 31 13:19:46 -1211.008548* 0.0048 FIRE: 32 13:19:46 -1211.008274* 0.0056 FIRE: 33 13:19:46 -1211.008302* 0.0068 FIRE: 34 13:19:46 -1211.008040* 0.0074 FIRE: 35 13:19:46 -1211.007791* 0.0070 FIRE: 36 13:19:46 -1211.007844* 0.0056 FIRE: 37 13:19:46 -1211.008182* 0.0035 FIRE: 38 13:19:46 -1211.006991* 0.0026 FIRE: 39 13:19:46 -1211.006992* 0.0025 FIRE: 40 13:19:46 -1211.006995* 0.0023 FIRE: 41 13:19:46 -1211.007597* 0.0020 FIRE: 42 13:19:46 -1211.007600* 0.0018 FIRE: 43 13:19:46 -1211.007604* 0.0016 FIRE: 44 13:19:46 -1211.007607* 0.0014 FIRE: 45 13:19:46 -1211.007609* 0.0011 FIRE: 46 13:19:46 -1211.007312* 0.0012 FIRE: 47 13:19:46 -1211.007313* 0.0013 FIRE: 48 13:19:46 -1211.007314* 0.0013 FIRE: 49 13:19:46 -1211.007314* 0.0012 FIRE: 50 13:19:46 -1211.007315* 0.0009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.640374 Iterations: 377 Function evaluations: 715 Current VFE: 1.640373622621837 Energy of Supercell: -1217.5259490977721 Unrelaxed Cell Volume: 4454.004132109984 Current Relaxed Cell Volume: 4449.7988563024865 Current Relaxation Volume: 4.205275807497856 Current Cell: [[ 1.46722227e+01 0.00000000e+00 0.00000000e+00] [-7.33609675e+00 1.27064920e+01 0.00000000e+00] [-4.86115599e-05 1.86779392e-04 2.38681524e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:04 -1211.015472* 0.0012 FIRE: 1 13:20:05 -1211.015472* 0.0012 FIRE: 2 13:20:05 -1211.015474* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.640344 Iterations: 540 Function evaluations: 970 Current VFE: 1.6403442389287193 Energy of Supercell: -1217.5259490977721 Unrelaxed Cell Volume: 4454.004132109984 Current Relaxed Cell Volume: 4449.805847840227 Current Relaxation Volume: 4.198284269757096 Current Cell: [[ 1.46722297e+01 0.00000000e+00 0.00000000e+00] [-7.33608084e+00 1.27065295e+01 0.00000000e+00] [-6.41752262e-05 5.87781352e-05 2.38681081e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:28 -1211.015501* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.640333 Iterations: 493 Function evaluations: 917 Current VFE: 1.6403327113848718 Energy of Supercell: -1217.5259490977721 Unrelaxed Cell Volume: 4454.004132109984 Current Relaxed Cell Volume: 4449.771530843448 Current Relaxation Volume: 4.232601266536221 Current Cell: [[ 1.46722655e+01 0.00000000e+00 0.00000000e+00] [-7.33612087e+00 1.27065629e+01 0.00000000e+00] [-6.50522134e-05 3.39708617e-05 2.38678031e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:55 -1211.015513* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.640329 Iterations: 639 Function evaluations: 1159 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:26 -1211.015516* 0.0010 FIRE: 1 13:21:26 -1211.015517* 0.0009 FIRE: 2 13:21:26 -1211.015518* 0.0008 FIRE: 3 13:21:26 -1211.015519* 0.0007 FIRE: 4 13:21:26 -1211.015519* 0.0005 FIRE: 5 13:21:26 -1211.015520* 0.0004 FIRE: 6 13:21:26 -1211.015346* 0.0004 FIRE: 7 13:21:26 -1211.015246* 0.0004 FIRE: 8 13:21:26 -1211.015246* 0.0004 FIRE: 9 13:21:26 -1211.015246* 0.0003 FIRE: 10 13:21:26 -1211.015246* 0.0003 FIRE: 11 13:21:26 -1211.015246* 0.0003 FIRE: 12 13:21:26 -1211.015246* 0.0002 FIRE: 13 13:21:26 -1211.015246* 0.0002 FIRE: 14 13:21:26 -1211.015246* 0.0002 FIRE: 15 13:21:26 -1211.015246* 0.0001 FIRE: 16 13:21:26 -1211.015246* 0.0001 FIRE: 17 13:21:26 -1211.015246* 0.0001 FIRE: 18 13:21:26 -1211.015246* 0.0001 FIRE: 19 13:21:26 -1211.015246* 0.0001 FIRE: 20 13:21:26 -1211.015246* 0.0001 Optimization terminated successfully. Current function value: 1.640322 Iterations: 614 Function evaluations: 1165 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.6403216904807323 Vacancy Formation Energy (unrelaxed): 1.6877763934980976 Unrelaxed Cell Volume: 4454.004132109984 Relaxed Cell Volume: 4449.771530843448 Relaxation Volume: 4.232601266536221 Relaxed Cell Vector: [14.67330943023256, -7.336647014758639, 12.707461011588066, -5.761016737834739e-05, 3.5780248263850524e-05, 23.866858274252813] Unrelaxed Cell Vector: [14.676810319178383, -7.3384051595891915, 12.710490582934074, 0.0, 0.0, 23.875727904240005] Relaxed Cell: [[ 1.46733094e+01 0.00000000e+00 0.00000000e+00] [-7.33664701e+00 1.27074610e+01 0.00000000e+00] [-5.76101674e-05 3.57802483e-05 2.38668583e+01]] Unrelaxed Cell: [[14.67681032 0. 0. ] [-7.33840516 12.71049058 0. ] [ 0. 0. 23.8757279 ]] Supercell Size: 6 Unrelaxed Cell: [[17.61217238 0. 0. ] [-8.80608619 15.2525887 0. ] [ 0. 0. 28.65087349]] Unrelaxed Cell Vector: [17.612172383014062, -8.806086191507031, 15.25258869952089, 0.0, 0.0, 28.650873485088006] Unrelaxed Cell Energy: -2103.8848400409743 Energy of Unrelaxed Cell With Vacancy: -2103.8848400409743 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:01 -2097.326960* 0.2340 FIRE: 1 13:22:01 -2097.304772* 0.2189 FIRE: 2 13:22:01 -2097.312968* 0.1888 FIRE: 3 13:22:01 -2097.325735* 0.1468 FIRE: 4 13:22:01 -2097.336171* 0.0957 FIRE: 5 13:22:01 -2097.343758* 0.0482 FIRE: 6 13:22:01 -2097.348004* 0.0425 FIRE: 7 13:22:01 -2097.348379* 0.0542 FIRE: 8 13:22:01 -2097.348596* 0.0528 FIRE: 9 13:22:01 -2097.349012* 0.0501 FIRE: 10 13:22:01 -2097.349591* 0.0461 FIRE: 11 13:22:01 -2097.350583* 0.0409 FIRE: 12 13:22:01 -2097.351630* 0.0347 FIRE: 13 13:22:02 -2097.352671* 0.0276 FIRE: 14 13:22:02 -2097.352752* 0.0228 FIRE: 15 13:22:02 -2097.353373* 0.0182 FIRE: 16 13:22:02 -2097.354452* 0.0129 FIRE: 17 13:22:02 -2097.355025* 0.0120 FIRE: 18 13:22:02 -2097.354496* 0.0206 FIRE: 19 13:22:02 -2097.354508* 0.0204 FIRE: 20 13:22:02 -2097.354532* 0.0200 FIRE: 21 13:22:02 -2097.354865* 0.0193 FIRE: 22 13:22:02 -2097.354908* 0.0184 FIRE: 23 13:22:02 -2097.355258* 0.0173 FIRE: 24 13:22:02 -2097.355614* 0.0161 FIRE: 25 13:22:02 -2097.355374* 0.0147 FIRE: 26 13:22:02 -2097.355440* 0.0131 FIRE: 27 13:22:02 -2097.355511* 0.0111 FIRE: 28 13:22:02 -2097.354986* 0.0089 FIRE: 29 13:22:02 -2097.354756* 0.0066 FIRE: 30 13:22:02 -2097.353922* 0.0056 FIRE: 31 13:22:02 -2097.353380* 0.0060 FIRE: 32 13:22:02 -2097.353132* 0.0060 FIRE: 33 13:22:02 -2097.352287* 0.0058 FIRE: 34 13:22:02 -2097.351750* 0.0060 FIRE: 35 13:22:03 -2097.351519* 0.0059 FIRE: 36 13:22:03 -2097.352181* 0.0047 FIRE: 37 13:22:03 -2097.352819* 0.0029 FIRE: 38 13:22:03 -2097.351627* 0.0034 FIRE: 39 13:22:03 -2097.351928* 0.0034 FIRE: 40 13:22:03 -2097.351634* 0.0032 FIRE: 41 13:22:03 -2097.351939* 0.0030 FIRE: 42 13:22:03 -2097.352246* 0.0027 FIRE: 43 13:22:03 -2097.352553* 0.0024 FIRE: 44 13:22:03 -2097.352561* 0.0021 FIRE: 45 13:22:03 -2097.352867* 0.0017 FIRE: 46 13:22:03 -2097.352574* 0.0016 FIRE: 47 13:22:03 -2097.352282* 0.0017 FIRE: 48 13:22:03 -2097.352588* 0.0017 FIRE: 49 13:22:03 -2097.351996* 0.0015 FIRE: 50 13:22:03 -2097.352002* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: 1.646026959867413 Energy of Supercell: -2103.8848400409743 Unrelaxed Cell Volume: 7696.51914028606 Current Relaxed Cell Volume: 7692.042506877646 Current Relaxation Volume: 4.476633408414273 Current Cell: [[ 1.76088770e+01 0.00000000e+00 0.00000000e+00] [-8.80667749e+00 1.52487134e+01 0.00000000e+00] [ 1.46394675e-04 2.68397217e-04 2.86468461e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:51 -2097.368709* 0.0012 FIRE: 1 13:22:51 -2097.368686* 0.0011 FIRE: 2 13:22:51 -2097.368689* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.645379 Iterations: 386 Function evaluations: 736 Current VFE: 1.6453787584105157 Energy of Supercell: -2103.8848400409743 Unrelaxed Cell Volume: 7696.51914028606 Current Relaxed Cell Volume: 7691.904535970437 Current Relaxation Volume: 4.614604315623183 Current Cell: [[ 1.76085003e+01 0.00000000e+00 0.00000000e+00] [-8.80422601e+00 1.52495022e+01 0.00000000e+00] [ 1.47380696e-04 2.69487290e-04 2.86454632e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:19 -2097.369357* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.645379 Iterations: 129 Function evaluations: 350 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:31 -2097.369357* 0.0008 FIRE: 1 13:23:31 -2097.369358* 0.0007 FIRE: 2 13:23:31 -2097.369360* 0.0006 FIRE: 3 13:23:31 -2097.369386* 0.0006 FIRE: 4 13:23:31 -2097.369388* 0.0005 FIRE: 5 13:23:31 -2097.369414* 0.0004 FIRE: 6 13:23:31 -2097.369416* 0.0004 FIRE: 7 13:23:31 -2097.369417* 0.0004 FIRE: 8 13:23:31 -2097.369417* 0.0004 FIRE: 9 13:23:31 -2097.369418* 0.0003 FIRE: 10 13:23:31 -2097.369418* 0.0003 FIRE: 11 13:23:31 -2097.369418* 0.0003 FIRE: 12 13:23:31 -2097.369418* 0.0003 FIRE: 13 13:23:31 -2097.369419* 0.0003 FIRE: 14 13:23:31 -2097.369419* 0.0002 FIRE: 15 13:23:31 -2097.369419* 0.0002 FIRE: 16 13:23:31 -2097.369419* 0.0002 FIRE: 17 13:23:31 -2097.369419* 0.0001 FIRE: 18 13:23:31 -2097.369419* 0.0001 FIRE: 19 13:23:31 -2097.369419* 0.0001 FIRE: 20 13:23:31 -2097.369419* 0.0001 Optimization terminated successfully. Current function value: 1.644679 Iterations: 506 Function evaluations: 966 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.6446792529768572 Vacancy Formation Energy (unrelaxed): 1.6877763934899122 Unrelaxed Cell Volume: 7696.51914028606 Relaxed Cell Volume: 7691.904535970437 Relaxation Volume: 4.614604315623183 Relaxed Cell Vector: [17.609182030904382, -8.80470734816851, 15.24989403905661, 0.00015060027938564198, 0.00026437466348968295, 28.646100011965146] Unrelaxed Cell Vector: [17.612172383014062, -8.806086191507031, 15.25258869952089, 0.0, 0.0, 28.650873485088006] Relaxed Cell: [[ 1.76091820e+01 0.00000000e+00 0.00000000e+00] [-8.80470735e+00 1.52498940e+01 0.00000000e+00] [ 1.50600279e-04 2.64374663e-04 2.86461000e+01]] Unrelaxed Cell: [[17.61217238 0. 0. ] [-8.80608619 15.2525887 0. ] [ 0. 0. 28.65087349]] Supercell Size: 7 Unrelaxed Cell: [[ 20.54753445 0. 0. ] [-10.27376722 17.79468682 0. ] [ 0. 0. 33.42601907]] Unrelaxed Cell Vector: [20.54753444684974, -10.27376722342487, 17.794686816107706, 0.0, 0.0, 33.426019065936] Unrelaxed Cell Energy: -3340.8912043231717 Energy of Unrelaxed Cell With Vacancy: -3340.8912043231717 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:55 -3334.333324* 0.2340 FIRE: 1 13:23:55 -3334.301267* 0.2189 FIRE: 2 13:23:55 -3334.289725* 0.1888 FIRE: 3 13:23:55 -3334.308474* 0.1468 FIRE: 4 13:23:55 -3334.319211* 0.0957 FIRE: 5 13:23:55 -3334.327101* 0.0482 FIRE: 6 13:23:55 -3334.333152* 0.0428 FIRE: 7 13:23:55 -3334.333554* 0.0542 FIRE: 8 13:23:55 -3334.333774* 0.0528 FIRE: 9 13:23:55 -3334.333897* 0.0501 FIRE: 10 13:23:55 -3334.334484* 0.0461 FIRE: 11 13:23:55 -3334.335188* 0.0409 FIRE: 12 13:23:55 -3334.336250* 0.0347 FIRE: 13 13:23:55 -3334.337609* 0.0276 FIRE: 14 13:23:55 -3334.338312* 0.0231 FIRE: 15 13:23:55 -3334.339862* 0.0185 FIRE: 16 13:23:55 -3334.340986* 0.0133 FIRE: 17 13:23:55 -3334.340425* 0.0121 FIRE: 18 13:23:55 -3334.339675* 0.0209 FIRE: 19 13:23:55 -3334.340910* 0.0273 FIRE: 20 13:23:55 -3334.340933* 0.0270 FIRE: 21 13:23:55 -3334.340978* 0.0262 FIRE: 22 13:23:55 -3334.340743* 0.0251 FIRE: 23 13:23:55 -3334.340823* 0.0237 FIRE: 24 13:23:55 -3334.341213* 0.0220 FIRE: 25 13:23:55 -3334.341011* 0.0200 FIRE: 26 13:23:55 -3334.341409* 0.0178 FIRE: 27 13:23:55 -3334.341215* 0.0151 FIRE: 28 13:23:55 -3334.341320* 0.0120 FIRE: 29 13:23:55 -3334.340817* 0.0086 FIRE: 30 13:23:55 -3334.340893* 0.0054 FIRE: 31 13:23:55 -3334.340349* 0.0065 FIRE: 32 13:23:55 -3334.338592* 0.0073 FIRE: 33 13:23:55 -3334.337432* 0.0081 FIRE: 34 13:23:55 -3334.337182* 0.0098 FIRE: 35 13:23:55 -3334.337254* 0.0101 FIRE: 36 13:23:55 -3334.336146* 0.0087 FIRE: 37 13:23:55 -3334.335924* 0.0056 FIRE: 38 13:23:55 -3334.336553* 0.0031 FIRE: 39 13:23:55 -3334.336855* 0.0029 FIRE: 40 13:23:55 -3334.336859* 0.0027 FIRE: 41 13:23:55 -3334.336566* 0.0023 FIRE: 42 13:23:55 -3334.336573* 0.0020 FIRE: 43 13:23:55 -3334.336580* 0.0017 FIRE: 44 13:23:55 -3334.336587* 0.0015 FIRE: 45 13:23:55 -3334.335696* 0.0014 FIRE: 46 13:23:55 -3334.335404* 0.0013 FIRE: 47 13:23:55 -3334.334213* 0.0013 FIRE: 48 13:23:55 -3334.333023* 0.0012 FIRE: 49 13:23:55 -3334.331236* 0.0010 FIRE: 50 13:23:55 -3334.331843* 0.0009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: 1.654466774303728 Energy of Supercell: -3340.8912043231717 Unrelaxed Cell Volume: 12221.78733850981 Current Relaxed Cell Volume: 12215.723834713124 Current Relaxation Volume: 6.063503796685836 Current Cell: [[ 2.05449621e+01 0.00000000e+00 0.00000000e+00] [-1.02724049e+01 1.77890241e+01 0.00000000e+00] [ 1.85977188e-04 -4.49679425e-05 3.34242551e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:24:21 -3334.366634* 0.0017 FIRE: 1 13:24:21 -3334.366637* 0.0017 FIRE: 2 13:24:21 -3334.366617* 0.0015 FIRE: 3 13:24:21 -3334.366799* 0.0013 FIRE: 4 13:24:21 -3334.366782* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Current VFE: 1.6536456037806602 Energy of Supercell: -3340.8912043231717 Unrelaxed Cell Volume: 12221.78733850981 Current Relaxed Cell Volume: 12217.570708561701 Current Relaxation Volume: 4.216629948108675 Current Cell: [[ 2.05450120e+01 0.00000000e+00 0.00000000e+00] [-1.02734195e+01 1.77906126e+01 0.00000000e+00] [ 1.74703401e-04 -4.75288290e-05 3.34262424e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:24:53 -3334.367455* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.652852 Iterations: 282 Function evaluations: 572 Current VFE: 1.6528519661251266 Energy of Supercell: -3340.8912043231717 Unrelaxed Cell Volume: 12221.78733850981 Current Relaxed Cell Volume: 12217.459025026 Current Relaxation Volume: 4.328313483809325 Current Cell: [[ 2.05448291e+01 0.00000000e+00 0.00000000e+00] [-1.02720880e+01 1.77926329e+01 0.00000000e+00] [ 1.75549121e-04 -4.73479736e-05 3.34224390e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:25:10 -3334.368249* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.652797 Iterations: 419 Function evaluations: 787 Current VFE: 1.6527968018008323 Energy of Supercell: -3340.8912043231717 Unrelaxed Cell Volume: 12221.78733850981 Current Relaxed Cell Volume: 12217.518038030452 Current Relaxation Volume: 4.269300479358208 Current Cell: [[ 2.05447910e+01 0.00000000e+00 0.00000000e+00] [-1.02721436e+01 1.77926345e+01 0.00000000e+00] [ 1.77363485e-04 -4.74171900e-05 3.34226596e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:25:48 -3334.368304* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.652797 Iterations: 106 Function evaluations: 318 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:25:59 -3334.368304* 0.0007 FIRE: 1 13:25:59 -3334.368304* 0.0007 FIRE: 2 13:25:59 -3334.368306* 0.0006 FIRE: 3 13:25:59 -3334.368308* 0.0006 FIRE: 4 13:25:59 -3334.368310* 0.0006 FIRE: 5 13:25:59 -3334.368337* 0.0005 FIRE: 6 13:25:59 -3334.368365* 0.0005 FIRE: 7 13:25:59 -3334.368342* 0.0005 FIRE: 8 13:25:59 -3334.368195* 0.0004 FIRE: 9 13:25:59 -3334.368197* 0.0004 FIRE: 10 13:25:59 -3334.368174* 0.0003 FIRE: 11 13:25:59 -3334.368176* 0.0002 FIRE: 12 13:25:59 -3334.368152* 0.0002 FIRE: 13 13:25:59 -3334.367928* 0.0003 FIRE: 14 13:25:59 -3334.367754* 0.0003 FIRE: 15 13:25:59 -3334.367754* 0.0002 FIRE: 16 13:25:59 -3334.367754* 0.0002 FIRE: 17 13:25:59 -3334.367754* 0.0002 FIRE: 18 13:25:59 -3334.367754* 0.0002 FIRE: 19 13:25:59 -3334.367755* 0.0002 FIRE: 20 13:25:59 -3334.367755* 0.0001 Optimization terminated successfully. Current function value: 1.652653 Iterations: 398 Function evaluations: 800 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.6526531790927947 Vacancy Formation Energy (unrelaxed): 1.6877763934930954 Unrelaxed Cell Volume: 12221.78733850981 Relaxed Cell Volume: 12217.518038030452 Relaxation Volume: 4.269300479358208 Relaxed Cell Vector: [20.545263019751832, -10.27303028382567, 17.792645490845498, 0.00017593389070168837, -4.791432346357488e-05, 33.42129006671587] Unrelaxed Cell Vector: [20.54753444684974, -10.27376722342487, 17.794686816107706, 0.0, 0.0, 33.426019065936] Relaxed Cell: [[ 2.05452630e+01 0.00000000e+00 0.00000000e+00] [-1.02730303e+01 1.77926455e+01 0.00000000e+00] [ 1.75933891e-04 -4.79143235e-05 3.34212901e+01]] Unrelaxed Cell: [[ 20.54753445 0. 0. ] [-10.27376722 17.79468682 0. ] [ 0. 0. 33.42601907]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.6877763934980976, 1.6877763934899122, 1.6877763934930954] Formation Energy By Size: [1.6403216904807323, 1.6446792529768572, 1.6526531790927947] Relaxation Volume By Size: [4.232601266536221, 4.614604315623183, 4.269300479358208] [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: [1.68777639 1.68777639] Fitting Results: (array([1.68777639e+00, 2.42867078e-09]), 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: [1.64032169 1.64467925] Fitting Results: (array([ 1.65066492, -1.29290316]), 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: [4.23260127 4.61460432] Fitting Results: (array([ 5.13933378, -113.34156401]), 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: [1.68777639 1.68777639] Fitting Results: (array([ 1.68777639e+00, -1.85698681e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.64467925 1.65265318] Fitting Results: (array([ 1.66621513, -4.65174991]), 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: [4.61460432 4.26930048] Fitting Results: (array([ 3.68201206, 201.43992615]), 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: [1.68777639 1.68777639 1.68777639] Fitting Results: (array([1.68777639e+00, 1.18468055e-09]), array([1.52690084e-23]), 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: [1.64032169 1.64467925 1.65265318] Fitting Results: (array([ 1.65763604, -2.26785543]), array([9.37901262e-06]), 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: [4.23260127 4.61460432 4.26930048] Fitting Results: (array([ 4.48601999, -21.97183187]), array([0.08237494]), 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: [1.68777639 1.68777639 1.68777639] Fitting Results: (array([ 1.68777639e+00, -2.48421465e-08, 1.10952725e-07]), 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: [1.64032169 1.64467925 1.65265318] Fitting Results: (array([ 1.68251778, -22.66617402, 86.95831511]), 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: [4.23260127 4.61460432 4.26930048] Fitting Results: (array([ 2.15417478e+00, 1.88970012e+03, -8.14948405e+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: [1.68777639 1.68777639 1.68777639] Fitting Results: (array([ 1.68777639e+00, -1.23421996e-08, 2.60101634e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.64032169 1.64467925 1.65265318] Fitting Results: (array([ 1.67804438, -12.86944012, 203.85258602]), 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: [4.23260127 4.61460432 4.26930048] Fitting Results: (array([ 2.57340849e+00, 9.71578300e+02, -1.91044801e+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: [1.68777639 1.68777639 1.68777639] Fitting Results: (array([ 1.68777639e+00, -8.21658471e-09, 8.42877934e-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: [1.64032169 1.64467925 1.65265318] Fitting Results: (array([ 1.67513154, -9.63602226, 660.59887302]), 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: [4.23260127 4.61460432 4.26930048] Fitting Results: (array([ 2.84639182e+00, 6.68551645e+02, -6.19094330e+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: [[1.687776393478669, 1.687776393498509], [1.6877763934875636], [1.6877763935193102], [1.6877763935136025], [1.6877763935098866]] Formation Energy Fits By Size: [[1.65066491574626, 1.6662151321718697], [1.6576360400107115], [1.6825177784245249], [1.678044383954045], [1.6751315406727931]] Relaxation Volume Fits By Size: [[5.1393337786547235, 3.6820120649232915], [4.486019993068177], [2.1541747843983994], [2.5734084926302923], [2.8463918162240778]] [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" 1.687776393498509 "source-unit" "eV" "source-std-uncert-value" 0.00014362270803758444 } "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" 2.9353620638356768 "source-unit" "angstrom" } "host-b" { "source-value" 2.9353620638356768 "source-unit" "angstrom" } "host-c" { "source-value" 4.775145580848001 "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" 4.870103796390818 "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" 2.9353620638356768 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9353620638356768 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.775145580848001 "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" 1.6662151321718697 "source-unit" "eV" "source-std-uncert-value" 0.0163032788825278 } "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" 2.9353620638356768 "source-unit" "angstrom" } "host-b" { "source-value" 2.9353620638356768 "source-unit" "angstrom" } "host-c" { "source-value" 4.775145580848001 "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" 4.870103796390818 "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" 2.9353620638356768 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9353620638356768 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.775145580848001 "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" 3.6820120649232915 "source-unit" "angstrom^3" "source-std-uncert-value" 1.542521876010589 } "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" 2.9353620638356768 "source-unit" "angstrom" } "host-b" { "source-value" 2.9353620638356768 "source-unit" "angstrom" } "host-c" { "source-value" 4.775145580848001 "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" ] } } ]