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_MendelevUnderwoodAckland_2016pot3_Ti__MO_819959112190_000 [2.95069124058956, 4.6878818720236] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.7534562 0. 0. ] [-7.3767281 12.77686787 0. ] [ 0. 0. 23.43940936]] Unrelaxed Cell Vector: [14.753456202947799, -7.3767281014738995, 12.776867865373898, 0.0, 0.0, 23.439409360118] Unrelaxed Cell Energy: -1350.4137564189778 Energy of Unrelaxed Cell With Vacancy: -1350.4137564189778 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:35 -1343.113415* 0.4239 FIRE: 1 13:19:35 -1343.135922* 0.3935 FIRE: 2 13:19:36 -1343.173913* 0.3350 FIRE: 3 13:19:36 -1343.215651* 0.2529 FIRE: 4 13:19:36 -1343.248639* 0.1543 FIRE: 5 13:19:36 -1343.264160* 0.0708 FIRE: 6 13:19:36 -1343.262209* 0.0963 FIRE: 7 13:19:36 -1343.262730* 0.0944 FIRE: 8 13:19:36 -1343.263727* 0.0906 FIRE: 9 13:19:36 -1343.265119* 0.0851 FIRE: 10 13:19:36 -1343.266791* 0.0780 FIRE: 11 13:19:36 -1343.268606* 0.0694 FIRE: 12 13:19:36 -1343.270420* 0.0596 FIRE: 13 13:19:36 -1343.272094* 0.0490 FIRE: 14 13:19:36 -1343.273636* 0.0368 FIRE: 15 13:19:36 -1343.274837* 0.0240 FIRE: 16 13:19:36 -1343.275502* 0.0265 FIRE: 17 13:19:36 -1343.275601* 0.0361 FIRE: 18 13:19:36 -1343.275626* 0.0358 FIRE: 19 13:19:36 -1343.275675* 0.0352 FIRE: 20 13:19:36 -1343.275747* 0.0343 FIRE: 21 13:19:36 -1343.275837* 0.0332 FIRE: 22 13:19:36 -1343.275944* 0.0317 FIRE: 23 13:19:36 -1343.276062* 0.0300 FIRE: 24 13:19:36 -1343.276188* 0.0281 FIRE: 25 13:19:36 -1343.276330* 0.0258 FIRE: 26 13:19:36 -1343.276485* 0.0230 FIRE: 27 13:19:36 -1343.276644* 0.0197 FIRE: 28 13:19:36 -1343.276798* 0.0159 FIRE: 29 13:19:36 -1343.276936* 0.0119 FIRE: 30 13:19:36 -1343.277051* 0.0088 FIRE: 31 13:19:36 -1343.277144* 0.0112 FIRE: 32 13:19:36 -1343.277225* 0.0128 FIRE: 33 13:19:36 -1343.277309* 0.0132 FIRE: 34 13:19:36 -1343.277402* 0.0121 FIRE: 35 13:19:36 -1343.277492* 0.0091 FIRE: 36 13:19:36 -1343.277544* 0.0061 FIRE: 37 13:19:36 -1343.277521* 0.0063 FIRE: 38 13:19:36 -1343.277525* 0.0062 FIRE: 39 13:19:36 -1343.277532* 0.0060 FIRE: 40 13:19:36 -1343.277541* 0.0057 FIRE: 41 13:19:36 -1343.277553* 0.0053 FIRE: 42 13:19:36 -1343.277565* 0.0049 FIRE: 43 13:19:36 -1343.277578* 0.0043 FIRE: 44 13:19:36 -1343.277591* 0.0038 FIRE: 45 13:19:36 -1343.277604* 0.0031 FIRE: 46 13:19:36 -1343.277616* 0.0026 FIRE: 47 13:19:36 -1343.277627* 0.0021 FIRE: 48 13:19:36 -1343.277635* 0.0014 FIRE: 49 13:19:36 -1343.277640* 0.0010 FIRE: 50 13:19:36 -1343.277640* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.731944 Iterations: 227 Function evaluations: 455 Current VFE: 1.7319442858265575 Energy of Supercell: -1350.4137564189778 Unrelaxed Cell Volume: 4418.398055878075 Current Relaxed Cell Volume: 4424.3180753173865 Current Relaxation Volume: -5.920019439311545 Current Cell: [[ 1.47611873e+01 0.00000000e+00 0.00000000e+00] [-7.38059447e+00 1.27835641e+01 0.00000000e+00] [ 1.61933984e-05 1.15340959e-04 2.34462341e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:52 -1343.280157* 0.0050 FIRE: 1 13:19:52 -1343.280162* 0.0048 FIRE: 2 13:19:52 -1343.280172* 0.0044 FIRE: 3 13:19:52 -1343.280185* 0.0039 FIRE: 4 13:19:52 -1343.280199* 0.0032 FIRE: 5 13:19:52 -1343.280214* 0.0024 FIRE: 6 13:19:52 -1343.280226* 0.0016 FIRE: 7 13:19:52 -1343.280236* 0.0011 FIRE: 8 13:19:52 -1343.280244* 0.0009 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.731855 Iterations: 182 Function evaluations: 386 Current VFE: 1.731855430683936 Energy of Supercell: -1350.4137564189778 Unrelaxed Cell Volume: 4418.398055878075 Current Relaxed Cell Volume: 4424.492964924921 Current Relaxation Volume: -6.094909046845714 Current Cell: [[ 1.47613857e+01 0.00000000e+00 0.00000000e+00] [-7.38069309e+00 1.27837361e+01 0.00000000e+00] [ 1.65285606e-05 1.16025840e-04 2.34465302e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:07 -1343.280246* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.731855 Iterations: 203 Function evaluations: 418 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:16 -1343.280246* 0.0009 FIRE: 1 13:20:16 -1343.280247* 0.0009 FIRE: 2 13:20:16 -1343.280248* 0.0008 FIRE: 3 13:20:16 -1343.280249* 0.0007 FIRE: 4 13:20:16 -1343.280251* 0.0006 FIRE: 5 13:20:16 -1343.280253* 0.0005 FIRE: 6 13:20:16 -1343.280255* 0.0005 FIRE: 7 13:20:16 -1343.280257* 0.0005 FIRE: 8 13:20:16 -1343.280259* 0.0005 FIRE: 9 13:20:16 -1343.280261* 0.0004 FIRE: 10 13:20:16 -1343.280264* 0.0004 FIRE: 11 13:20:16 -1343.280266* 0.0003 FIRE: 12 13:20:16 -1343.280267* 0.0002 FIRE: 13 13:20:16 -1343.280267* 0.0001 FIRE: 14 13:20:16 -1343.280267* 0.0001 FIRE: 15 13:20:16 -1343.280267* 0.0001 FIRE: 16 13:20:16 -1343.280267* 0.0001 FIRE: 17 13:20:16 -1343.280267* 0.0001 FIRE: 18 13:20:16 -1343.280267* 0.0001 FIRE: 19 13:20:16 -1343.280267* 0.0001 FIRE: 20 13:20:16 -1343.280267* 0.0001 Optimization terminated successfully. Current function value: 1.731834 Iterations: 221 Function evaluations: 504 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7318339345843015 Vacancy Formation Energy (unrelaxed): 1.8986867242833796 Unrelaxed Cell Volume: 4418.398055878075 Relaxed Cell Volume: 4424.492964924921 Relaxation Volume: -6.094909046845714 Relaxed Cell Vector: [14.761454402217552, -7.380726718621652, 12.783794643584347, 1.6947878958488735e-05, 0.00011573893192859237, 23.446703104389755] Unrelaxed Cell Vector: [14.753456202947799, -7.3767281014738995, 12.776867865373898, 0.0, 0.0, 23.439409360118] Relaxed Cell: [[ 1.47614544e+01 0.00000000e+00 0.00000000e+00] [-7.38072672e+00 1.27837946e+01 0.00000000e+00] [ 1.69478790e-05 1.15738932e-04 2.34467031e+01]] Unrelaxed Cell: [[14.7534562 0. 0. ] [-7.3767281 12.77686787 0. ] [ 0. 0. 23.43940936]] Supercell Size: 6 Unrelaxed Cell: [[17.70414744 0. 0. ] [-8.85207372 15.33224144 0. ] [ 0. 0. 28.12729123]] Unrelaxed Cell Vector: [17.70414744353736, -8.85207372176868, 15.332241438448676, 0.0, 0.0, 28.1272912321416] Unrelaxed Cell Energy: -2333.514971091932 Energy of Unrelaxed Cell With Vacancy: -2333.514971091932 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:28 -2326.214629* 0.4239 FIRE: 1 13:20:28 -2326.237142* 0.3935 FIRE: 2 13:20:28 -2326.275187* 0.3350 FIRE: 3 13:20:28 -2326.317080* 0.2529 FIRE: 4 13:20:28 -2326.350355* 0.1543 FIRE: 5 13:20:28 -2326.366250* 0.0714 FIRE: 6 13:20:28 -2326.364582* 0.0978 FIRE: 7 13:20:28 -2326.365088* 0.0959 FIRE: 8 13:20:28 -2326.366060* 0.0923 FIRE: 9 13:20:28 -2326.367415* 0.0869 FIRE: 10 13:20:28 -2326.369045* 0.0799 FIRE: 11 13:20:28 -2326.370817* 0.0715 FIRE: 12 13:20:28 -2326.372591* 0.0619 FIRE: 13 13:20:28 -2326.374233* 0.0514 FIRE: 14 13:20:28 -2326.375756* 0.0393 FIRE: 15 13:20:28 -2326.376958* 0.0263 FIRE: 16 13:20:28 -2326.377655* 0.0261 FIRE: 17 13:20:28 -2326.377814* 0.0357 FIRE: 18 13:20:28 -2326.377839* 0.0354 FIRE: 19 13:20:28 -2326.377888* 0.0348 FIRE: 20 13:20:28 -2326.377959* 0.0339 FIRE: 21 13:20:28 -2326.378050* 0.0328 FIRE: 22 13:20:28 -2326.378157* 0.0314 FIRE: 23 13:20:28 -2326.378276* 0.0298 FIRE: 24 13:20:29 -2326.378403* 0.0279 FIRE: 25 13:20:29 -2326.378547* 0.0257 FIRE: 26 13:20:29 -2326.378705* 0.0230 FIRE: 27 13:20:29 -2326.378870* 0.0198 FIRE: 28 13:20:29 -2326.379033* 0.0162 FIRE: 29 13:20:29 -2326.379183* 0.0123 FIRE: 30 13:20:29 -2326.379315* 0.0090 FIRE: 31 13:20:29 -2326.379429* 0.0109 FIRE: 32 13:20:29 -2326.379533* 0.0123 FIRE: 33 13:20:29 -2326.379642* 0.0126 FIRE: 34 13:20:29 -2326.379759* 0.0115 FIRE: 35 13:20:29 -2326.379870* 0.0086 FIRE: 36 13:20:29 -2326.379938* 0.0053 FIRE: 37 13:20:29 -2326.379928* 0.0063 FIRE: 38 13:20:29 -2326.379932* 0.0062 FIRE: 39 13:20:29 -2326.379939* 0.0060 FIRE: 40 13:20:29 -2326.379950* 0.0057 FIRE: 41 13:20:29 -2326.379962* 0.0054 FIRE: 42 13:20:29 -2326.379976* 0.0049 FIRE: 43 13:20:29 -2326.379991* 0.0044 FIRE: 44 13:20:29 -2326.380005* 0.0038 FIRE: 45 13:20:29 -2326.380020* 0.0031 FIRE: 46 13:20:29 -2326.380034* 0.0026 FIRE: 47 13:20:29 -2326.380048* 0.0022 FIRE: 48 13:20:29 -2326.380061* 0.0017 FIRE: 49 13:20:29 -2326.380070* 0.0010 FIRE: 50 13:20:29 -2326.380076* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.731759 Iterations: 179 Function evaluations: 401 Current VFE: 1.731758992934374 Energy of Supercell: -2333.514971091932 Unrelaxed Cell Volume: 7634.991840557306 Current Relaxed Cell Volume: 7640.817808807787 Current Relaxation Volume: -5.8259682504804005 Current Cell: [[ 1.77094573e+01 0.00000000e+00 0.00000000e+00] [-8.85472790e+00 1.53368404e+01 0.00000000e+00] [ 1.30405844e-05 1.06030791e-04 2.81318759e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:40 -2326.381557* 0.0034 FIRE: 1 13:20:40 -2326.381559* 0.0033 FIRE: 2 13:20:40 -2326.381564* 0.0030 FIRE: 3 13:20:40 -2326.381570* 0.0027 FIRE: 4 13:20:40 -2326.381577* 0.0022 FIRE: 5 13:20:40 -2326.381584* 0.0017 FIRE: 6 13:20:40 -2326.381592* 0.0011 FIRE: 7 13:20:40 -2326.381598* 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.731718 Iterations: 175 Function evaluations: 376 Current VFE: 1.7317176648175518 Energy of Supercell: -2333.514971091932 Unrelaxed Cell Volume: 7634.991840557306 Current Relaxed Cell Volume: 7640.90491701861 Current Relaxation Volume: -5.913076461303717 Current Cell: [[ 1.77095259e+01 0.00000000e+00 0.00000000e+00] [-8.85476244e+00 1.53369000e+01 0.00000000e+00] [ 1.33684315e-05 1.05678039e-04 2.81319783e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:47 -2326.381598* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.731718 Iterations: 187 Function evaluations: 407 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:01 -2326.381598* 0.0008 FIRE: 1 13:21:01 -2326.381599* 0.0007 FIRE: 2 13:21:01 -2326.381600* 0.0007 FIRE: 3 13:21:01 -2326.381602* 0.0006 FIRE: 4 13:21:01 -2326.381604* 0.0006 FIRE: 5 13:21:01 -2326.381606* 0.0006 FIRE: 6 13:21:01 -2326.381609* 0.0005 FIRE: 7 13:21:01 -2326.381611* 0.0005 FIRE: 8 13:21:01 -2326.381614* 0.0004 FIRE: 9 13:21:01 -2326.381617* 0.0004 FIRE: 10 13:21:01 -2326.381620* 0.0003 FIRE: 11 13:21:01 -2326.381622* 0.0003 FIRE: 12 13:21:01 -2326.381624* 0.0002 FIRE: 13 13:21:01 -2326.381626* 0.0003 FIRE: 14 13:21:01 -2326.381626* 0.0002 FIRE: 15 13:21:01 -2326.381626* 0.0002 FIRE: 16 13:21:01 -2326.381626* 0.0002 FIRE: 17 13:21:01 -2326.381626* 0.0002 FIRE: 18 13:21:01 -2326.381626* 0.0002 FIRE: 19 13:21:01 -2326.381626* 0.0001 FIRE: 20 13:21:01 -2326.381626* 0.0001 Optimization terminated successfully. Current function value: 1.731689 Iterations: 213 Function evaluations: 481 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7316893526672175 Vacancy Formation Energy (unrelaxed): 1.898686724286108 Unrelaxed Cell Volume: 7634.991840557306 Relaxed Cell Volume: 7640.90491701861 Relaxation Volume: -5.913076461303717 Relaxed Cell Vector: [17.70960272088347, -8.854800162586741, 15.336964831608475, 1.3716792009204292e-05, 0.00010505721891430241, 28.132112880367423] Unrelaxed Cell Vector: [17.70414744353736, -8.85207372176868, 15.332241438448676, 0.0, 0.0, 28.1272912321416] Relaxed Cell: [[ 1.77096027e+01 0.00000000e+00 0.00000000e+00] [-8.85480016e+00 1.53369648e+01 0.00000000e+00] [ 1.37167920e-05 1.05057219e-04 2.81321129e+01]] Unrelaxed Cell: [[17.70414744 0. 0. ] [-8.85207372 15.33224144 0. ] [ 0. 0. 28.12729123]] Supercell Size: 7 Unrelaxed Cell: [[ 20.65483868 0. 0. ] [-10.32741934 17.88761501 0. ] [ 0. 0. 32.8151731 ]] Unrelaxed Cell Vector: [20.65483868412692, -10.32741934206346, 17.887615011523458, 0.0, 0.0, 32.8151731041652] Unrelaxed Cell Energy: -3705.535347613521 Energy of Unrelaxed Cell With Vacancy: -3705.535347613521 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:20 -3698.235006* 0.4239 FIRE: 1 13:21:20 -3698.257519* 0.3935 FIRE: 2 13:21:20 -3698.295563* 0.3350 FIRE: 3 13:21:20 -3698.337460* 0.2529 FIRE: 4 13:21:20 -3698.370755* 0.1543 FIRE: 5 13:21:20 -3698.386718* 0.0714 FIRE: 6 13:21:20 -3698.385189* 0.0977 FIRE: 7 13:21:20 -3698.385700* 0.0959 FIRE: 8 13:21:20 -3698.386680* 0.0922 FIRE: 9 13:21:20 -3698.388048* 0.0868 FIRE: 10 13:21:20 -3698.389692* 0.0799 FIRE: 11 13:21:20 -3698.391480* 0.0715 FIRE: 12 13:21:20 -3698.393270* 0.0620 FIRE: 13 13:21:20 -3698.394926* 0.0516 FIRE: 14 13:21:20 -3698.396463* 0.0395 FIRE: 15 13:21:20 -3698.397678* 0.0267 FIRE: 16 13:21:20 -3698.398387* 0.0260 FIRE: 17 13:21:20 -3698.398561* 0.0355 FIRE: 18 13:21:20 -3698.398587* 0.0352 FIRE: 19 13:21:20 -3698.398637* 0.0346 FIRE: 20 13:21:20 -3698.398711* 0.0338 FIRE: 21 13:21:20 -3698.398804* 0.0326 FIRE: 22 13:21:20 -3698.398914* 0.0313 FIRE: 23 13:21:20 -3698.399037* 0.0296 FIRE: 24 13:21:20 -3698.399168* 0.0278 FIRE: 25 13:21:20 -3698.399317* 0.0255 FIRE: 26 13:21:20 -3698.399481* 0.0228 FIRE: 27 13:21:21 -3698.399653* 0.0197 FIRE: 28 13:21:21 -3698.399823* 0.0161 FIRE: 29 13:21:21 -3698.399982* 0.0123 FIRE: 30 13:21:21 -3698.400123* 0.0096 FIRE: 31 13:21:21 -3698.400246* 0.0115 FIRE: 32 13:21:21 -3698.400362* 0.0128 FIRE: 33 13:21:21 -3698.400482* 0.0129 FIRE: 34 13:21:21 -3698.400611* 0.0116 FIRE: 35 13:21:21 -3698.400735* 0.0085 FIRE: 36 13:21:21 -3698.400816* 0.0054 FIRE: 37 13:21:21 -3698.400815* 0.0066 FIRE: 38 13:21:21 -3698.400819* 0.0064 FIRE: 39 13:21:21 -3698.400827* 0.0062 FIRE: 40 13:21:21 -3698.400838* 0.0059 FIRE: 41 13:21:21 -3698.400851* 0.0056 FIRE: 42 13:21:21 -3698.400866* 0.0051 FIRE: 43 13:21:21 -3698.400882* 0.0046 FIRE: 44 13:21:21 -3698.400897* 0.0040 FIRE: 45 13:21:21 -3698.400913* 0.0033 FIRE: 46 13:21:21 -3698.400930* 0.0025 FIRE: 47 13:21:21 -3698.400946* 0.0021 FIRE: 48 13:21:21 -3698.400962* 0.0016 FIRE: 49 13:21:21 -3698.400975* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.731776 Iterations: 301 Function evaluations: 564 Current VFE: 1.7317764837321192 Energy of Supercell: -3705.535347613521 Unrelaxed Cell Volume: 12124.084265329428 Current Relaxed Cell Volume: 12129.866524033103 Current Relaxation Volume: -5.782258703675325 Current Cell: [[ 2.06587230e+01 0.00000000e+00 0.00000000e+00] [-1.03293628e+01 1.78909788e+01 0.00000000e+00] [ 4.69791289e-05 4.82568882e-05 3.28184790e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:41 -3698.401916* 0.0020 FIRE: 1 13:21:41 -3698.401918* 0.0019 FIRE: 2 13:21:41 -3698.401922* 0.0017 FIRE: 3 13:21:41 -3698.401926* 0.0014 FIRE: 4 13:21:41 -3698.401932* 0.0011 FIRE: 5 13:21:41 -3698.401938* 0.0011 FIRE: 6 13:21:41 -3698.401944* 0.0011 FIRE: 7 13:21:41 -3698.401950* 0.0010 FIRE: 8 13:21:41 -3698.401958* 0.0009 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.731735 Iterations: 183 Function evaluations: 394 Current VFE: 1.731734815773052 Energy of Supercell: -3705.535347613521 Unrelaxed Cell Volume: 12124.084265329428 Current Relaxed Cell Volume: 12129.936438562632 Current Relaxation Volume: -5.852173233204667 Current Cell: [[ 2.06587602e+01 0.00000000e+00 0.00000000e+00] [-1.03293809e+01 1.78910107e+01 0.00000000e+00] [ 4.80382788e-05 4.83251980e-05 3.28185505e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:03 -3698.401958* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.731735 Iterations: 231 Function evaluations: 465 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:29 -3698.401958* 0.0009 FIRE: 1 13:22:29 -3698.401958* 0.0008 FIRE: 2 13:22:29 -3698.401960* 0.0007 FIRE: 3 13:22:29 -3698.401962* 0.0006 FIRE: 4 13:22:29 -3698.401964* 0.0006 FIRE: 5 13:22:29 -3698.401967* 0.0006 FIRE: 6 13:22:29 -3698.401969* 0.0006 FIRE: 7 13:22:29 -3698.401972* 0.0006 FIRE: 8 13:22:29 -3698.401976* 0.0005 FIRE: 9 13:22:29 -3698.401980* 0.0005 FIRE: 10 13:22:29 -3698.401985* 0.0004 FIRE: 11 13:22:29 -3698.401989* 0.0003 FIRE: 12 13:22:29 -3698.401994* 0.0003 FIRE: 13 13:22:29 -3698.401997* 0.0002 FIRE: 14 13:22:29 -3698.402000* 0.0002 FIRE: 15 13:22:29 -3698.402000* 0.0003 FIRE: 16 13:22:29 -3698.402000* 0.0003 FIRE: 17 13:22:29 -3698.402001* 0.0002 FIRE: 18 13:22:29 -3698.402001* 0.0002 FIRE: 19 13:22:29 -3698.402001* 0.0001 FIRE: 20 13:22:29 -3698.402001* 0.0001 Optimization terminated successfully. Current function value: 1.731692 Iterations: 225 Function evaluations: 500 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.7316917429420755 Vacancy Formation Energy (unrelaxed): 1.8986867242865628 Unrelaxed Cell Volume: 12124.084265329428 Relaxed Cell Volume: 12129.936438562632 Relaxation Volume: -5.852173233204667 Relaxed Cell Vector: [20.658805907249338, -10.329403944715784, 17.891052551458717, 4.920012675454495e-05, 4.851510962956101e-05, 32.81862807067765] Unrelaxed Cell Vector: [20.65483868412692, -10.32741934206346, 17.887615011523458, 0.0, 0.0, 32.8151731041652] Relaxed Cell: [[ 2.06588059e+01 0.00000000e+00 0.00000000e+00] [-1.03294039e+01 1.78910526e+01 0.00000000e+00] [ 4.92001268e-05 4.85151096e-05 3.28186281e+01]] Unrelaxed Cell: [[ 20.65483868 0. 0. ] [-10.32741934 17.88761501 0. ] [ 0. 0. 32.8151731 ]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8986867242833796, 1.898686724286108, 1.8986867242865628] Formation Energy By Size: [1.7318339345843015, 1.7316893526672175, 1.7316917429420755] Relaxation Volume By Size: [-6.094909046845714, -5.913076461303717, -5.852173233204667] [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: [1.89868672 1.89868672] Fitting Results: (array([ 1.89868672e+00, -8.09463754e-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: [1.73183393 1.73168935] Fitting Results: (array([1.73149075, 0.04289793]), 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: [-6.09490905 -5.91307646] Fitting Results: (array([ -5.66330643, -53.95032758]), 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: [1.89868672 1.89868672] Fitting Results: (array([ 1.89868672e+00, -2.65257660e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.73168935 1.73169174] Fitting Results: (array([ 1.73169581e+00, -1.39441483e-03]), 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: [-5.91307646 -5.85217323] Fitting Results: (array([ -5.74858979, -35.52912097]), 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: [1.89868672 1.89868672 1.89868672] Fitting Results: (array([ 1.89868672e+00, -6.51514297e-10]), array([2.46190478e-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: [1.73183393 1.73168935 1.73169174] Fitting Results: (array([1.73158268, 0.03004146]), array([1.63092547e-09]), 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: [-6.09490905 -5.91307646 -5.85217323] Fitting Results: (array([ -5.70153875, -48.6033146 ]), array([0.00028211]), 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: [1.89868672 1.89868672 1.89868672] Fitting Results: (array([ 1.89868672e+00, 2.65333329e-09, -1.40886111e-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: [1.73183393 1.73168935 1.73169174] Fitting Results: (array([ 1.73191079, -0.23894652, 1.14669948]), 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: [-6.09490905 -5.91307646 -5.85217323] Fitting Results: (array([ -5.83799977, 63.26890505, -476.91282427]), 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: [1.89868672 1.89868672 1.89868672] Fitting Results: (array([ 1.89868672e+00, 1.06610872e-09, -3.30273167e-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: [1.73183393 1.73168935 1.73169174] Fitting Results: (array([ 1.7318518 , -0.10975922, 2.68815758]), 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: [-6.09490905 -5.91307646 -5.85217323] Fitting Results: (array([ -5.81346595, 9.53985082, -1118.00593662]), 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: [1.89868672 1.89868672 1.89868672] Fitting Results: (array([ 1.89868672e+00, 5.42244319e-10, -1.07027380e-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: [1.73183393 1.73168935 1.73169174] Fitting Results: (array([ 1.73181339, -0.06712088, 8.71116673]), 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: [-6.09490905 -5.91307646 -5.85217323] Fitting Results: (array([ -5.7974908 , -8.19345559, -3622.97813423]), 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: [[1.898686724289856, 1.8986867242873362], [1.8986867242887266], [1.8986867242846943], [1.8986867242854195], [1.8986867242858925]] Formation Energy Fits By Size: [[1.7314907511327622, 1.7316958082914407], [1.7315826777590761], [1.7319107875707012], [1.731851797937717], [1.7318133869374728]] Relaxation Volume Fits By Size: [[-5.663306426218558, -5.748589790138564], [-5.701538751178209], [-5.837999768441802], [-5.813465953725537], [-5.797490801560592]] [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" 1.8986867242873362 "source-unit" "eV" "source-std-uncert-value" 4.307283097659828e-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" 2.95069124058956 "source-unit" "angstrom" } "host-b" { "source-value" 2.9506912405895593 "source-unit" "angstrom" } "host-c" { "source-value" 4.6878818720236 "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" 5.401655025676631 "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" 2.95069124058956 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9506912405895593 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.6878818720236 "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" 1.7316958082914407 "source-unit" "eV" "source-std-uncert-value" 0.00021925181704995268 } "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" 2.95069124058956 "source-unit" "angstrom" } "host-b" { "source-value" 2.9506912405895593 "source-unit" "angstrom" } "host-c" { "source-value" 4.6878818720236 "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" 5.401655025676631 "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" 2.95069124058956 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9506912405895593 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.6878818720236 "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" -5.748589790138564 "source-unit" "angstrom^3" "source-std-uncert-value" 0.12260744497195089 } "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" 2.95069124058956 "source-unit" "angstrom" } "host-b" { "source-value" 2.9506912405895593 "source-unit" "angstrom" } "host-c" { "source-value" 4.6878818720236 "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" ] } } ]