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_2004NISTretabulation_Ti__MO_101966451181_000 [2.9353627608132378, 4.775139048216537] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.6768138 0. 0. ] [-7.3384069 12.7104936 0. ] [ 0. 0. 23.87569524]] Unrelaxed Cell Vector: [14.676813804066189, -7.338406902033094, 12.710493600935443, 0.0, 0.0, 23.875695241082685] Unrelaxed Cell Energy: -1217.5260185780464 Energy of Unrelaxed Cell With Vacancy: -1217.5260185780464 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:58 -1210.968144* 0.2340 FIRE: 1 13:19:58 -1210.953730* 0.2189 FIRE: 2 13:19:58 -1210.965209* 0.1889 FIRE: 3 13:19:58 -1210.978570* 0.1467 FIRE: 4 13:19:58 -1210.988395* 0.0957 FIRE: 5 13:19:58 -1210.997151* 0.0481 FIRE: 6 13:19:58 -1211.001016* 0.0405 FIRE: 7 13:19:58 -1211.001505* 0.0542 FIRE: 8 13:19:58 -1211.001709* 0.0528 FIRE: 9 13:19:58 -1211.002099* 0.0501 FIRE: 10 13:19:58 -1211.002640* 0.0461 FIRE: 11 13:19:58 -1211.003581* 0.0409 FIRE: 12 13:19:58 -1211.004866* 0.0347 FIRE: 13 13:19:58 -1211.005539* 0.0277 FIRE: 14 13:19:58 -1211.006141* 0.0211 FIRE: 15 13:19:58 -1211.006969* 0.0161 FIRE: 16 13:19:58 -1211.007641* 0.0102 FIRE: 17 13:19:58 -1211.007496* 0.0102 FIRE: 18 13:19:58 -1211.007747* 0.0193 FIRE: 19 13:19:58 -1211.007459* 0.0191 FIRE: 20 13:19:58 -1211.007780* 0.0187 FIRE: 21 13:19:58 -1211.007811* 0.0180 FIRE: 22 13:19:58 -1211.007851* 0.0172 FIRE: 23 13:19:58 -1211.007897* 0.0161 FIRE: 24 13:19:58 -1211.007948* 0.0149 FIRE: 25 13:19:58 -1211.008299* 0.0135 FIRE: 26 13:19:58 -1211.008357* 0.0118 FIRE: 27 13:19:58 -1211.008417* 0.0098 FIRE: 28 13:19:58 -1211.008476* 0.0074 FIRE: 29 13:19:58 -1211.008528* 0.0047 FIRE: 30 13:19:58 -1211.008570* 0.0036 FIRE: 31 13:19:58 -1211.008302* 0.0048 FIRE: 32 13:19:58 -1211.008625* 0.0055 FIRE: 33 13:19:58 -1211.008353* 0.0068 FIRE: 34 13:19:58 -1211.008091* 0.0074 FIRE: 35 13:19:58 -1211.007840* 0.0070 FIRE: 36 13:19:58 -1211.007893* 0.0056 FIRE: 37 13:19:58 -1211.008231* 0.0035 FIRE: 38 13:19:58 -1211.007039* 0.0026 FIRE: 39 13:19:58 -1211.007340* 0.0025 FIRE: 40 13:19:58 -1211.007342* 0.0023 FIRE: 41 13:19:58 -1211.007346* 0.0020 FIRE: 42 13:19:58 -1211.007349* 0.0018 FIRE: 43 13:19:58 -1211.007652* 0.0016 FIRE: 44 13:19:58 -1211.007655* 0.0014 FIRE: 45 13:19:58 -1211.007658* 0.0011 FIRE: 46 13:19:58 -1211.007360* 0.0012 FIRE: 47 13:19:58 -1211.007361* 0.0013 FIRE: 48 13:19:58 -1211.007362* 0.0013 FIRE: 49 13:19:58 -1211.007363* 0.0012 FIRE: 50 13:19:58 -1211.007064* 0.0008 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: 1.640408069284149 Energy of Supercell: -1217.5260185780464 Unrelaxed Cell Volume: 4454.000153946248 Current Relaxed Cell Volume: 4449.76019146975 Current Relaxation Volume: 4.2399624764984765 Current Cell: [[ 1.46722522e+01 0.00000000e+00 0.00000000e+00] [-7.33616950e+00 1.27065242e+01 0.00000000e+00] [ 1.36776414e-04 2.00225231e-04 2.38678365e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:34 -1211.015506* 0.0012 FIRE: 1 13:20:34 -1211.015507* 0.0011 FIRE: 2 13:20:34 -1211.015509* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.640398 Iterations: 529 Function evaluations: 983 Current VFE: 1.6403975442035517 Energy of Supercell: -1217.5260185780464 Unrelaxed Cell Volume: 4454.000153946248 Current Relaxed Cell Volume: 4449.7785877121905 Current Relaxation Volume: 4.221566234057718 Current Cell: [[ 1.46722406e+01 0.00000000e+00 0.00000000e+00] [-7.33615365e+00 1.27065277e+01 0.00000000e+00] [ 1.53563790e-04 1.81196268e-04 2.38679475e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:16 -1211.015517* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.640396 Iterations: 635 Function evaluations: 1174 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:52 -1211.015518* 0.0010 FIRE: 1 13:21:52 -1211.015469* 0.0009 FIRE: 2 13:21:52 -1211.015470* 0.0008 FIRE: 3 13:21:52 -1211.015471* 0.0007 FIRE: 4 13:21:52 -1211.015422* 0.0006 FIRE: 5 13:21:52 -1211.015372* 0.0004 FIRE: 6 13:21:52 -1211.015372* 0.0003 FIRE: 7 13:21:52 -1211.015372* 0.0003 FIRE: 8 13:21:52 -1211.015373* 0.0003 FIRE: 9 13:21:52 -1211.015373* 0.0003 FIRE: 10 13:21:52 -1211.015373* 0.0003 FIRE: 11 13:21:52 -1211.015373* 0.0002 FIRE: 12 13:21:52 -1211.015373* 0.0002 FIRE: 13 13:21:52 -1211.015373* 0.0002 FIRE: 14 13:21:52 -1211.015373* 0.0001 FIRE: 15 13:21:52 -1211.015373* 0.0001 FIRE: 16 13:21:52 -1211.015373* 0.0001 FIRE: 17 13:21:52 -1211.015373* 0.0001 FIRE: 18 13:21:52 -1211.015373* 0.0001 FIRE: 19 13:21:52 -1211.015373* 0.0001 FIRE: 20 13:21:52 -1211.015373* 0.0001 Optimization terminated successfully. Current function value: 1.640353 Iterations: 350 Function evaluations: 708 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.6403527669378946 Vacancy Formation Energy (unrelaxed): 1.687770428231488 Unrelaxed Cell Volume: 4454.000153946248 Relaxed Cell Volume: 4449.7785877121905 Relaxation Volume: 4.221566234057718 Relaxed Cell Vector: [14.673290023639225, -7.3366667490053405, 12.707441173243051, 0.00015442359361764278, 0.00018258275789164905, 23.867123198093033] Unrelaxed Cell Vector: [14.676813804066189, -7.338406902033094, 12.710493600935443, 0.0, 0.0, 23.875695241082685] Relaxed Cell: [[ 1.46732900e+01 0.00000000e+00 0.00000000e+00] [-7.33666675e+00 1.27074412e+01 0.00000000e+00] [ 1.54423594e-04 1.82582758e-04 2.38671232e+01]] Unrelaxed Cell: [[14.6768138 0. 0. ] [-7.3384069 12.7104936 0. ] [ 0. 0. 23.87569524]] Supercell Size: 6 Unrelaxed Cell: [[17.61217656 0. 0. ] [-8.80608828 15.25259232 0. ] [ 0. 0. 28.65083429]] Unrelaxed Cell Vector: [17.612176564879427, -8.806088282439713, 15.252592321122533, 0.0, 0.0, 28.65083428929922] Unrelaxed Cell Energy: -2103.8849601030815 Energy of Unrelaxed Cell With Vacancy: -2103.8849601030815 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:19 -2097.327086* 0.2340 FIRE: 1 13:22:19 -2097.304897* 0.2189 FIRE: 2 13:22:19 -2097.313089* 0.1889 FIRE: 3 13:22:19 -2097.325856* 0.1467 FIRE: 4 13:22:19 -2097.336293* 0.0957 FIRE: 5 13:22:19 -2097.343883* 0.0482 FIRE: 6 13:22:19 -2097.348131* 0.0424 FIRE: 7 13:22:19 -2097.348502* 0.0542 FIRE: 8 13:22:19 -2097.348719* 0.0528 FIRE: 9 13:22:19 -2097.349134* 0.0501 FIRE: 10 13:22:19 -2097.349712* 0.0461 FIRE: 11 13:22:19 -2097.350702* 0.0409 FIRE: 12 13:22:19 -2097.351747* 0.0347 FIRE: 13 13:22:19 -2097.352787* 0.0276 FIRE: 14 13:22:19 -2097.352866* 0.0228 FIRE: 15 13:22:19 -2097.353486* 0.0181 FIRE: 16 13:22:19 -2097.354563* 0.0128 FIRE: 17 13:22:19 -2097.355135* 0.0119 FIRE: 18 13:22:19 -2097.354604* 0.0206 FIRE: 19 13:22:19 -2097.354616* 0.0204 FIRE: 20 13:22:19 -2097.354939* 0.0200 FIRE: 21 13:22:19 -2097.354973* 0.0193 FIRE: 22 13:22:19 -2097.355315* 0.0184 FIRE: 23 13:22:19 -2097.355665* 0.0173 FIRE: 24 13:22:19 -2097.355721* 0.0161 FIRE: 25 13:22:19 -2097.355481* 0.0147 FIRE: 26 13:22:20 -2097.355547* 0.0130 FIRE: 27 13:22:20 -2097.355020* 0.0111 FIRE: 28 13:22:20 -2097.355092* 0.0089 FIRE: 29 13:22:20 -2097.354862* 0.0065 FIRE: 30 13:22:20 -2097.354027* 0.0056 FIRE: 31 13:22:20 -2097.353484* 0.0059 FIRE: 32 13:22:20 -2097.353236* 0.0060 FIRE: 33 13:22:20 -2097.351793* 0.0058 FIRE: 34 13:22:20 -2097.351853* 0.0060 FIRE: 35 13:22:20 -2097.351921* 0.0059 FIRE: 36 13:22:20 -2097.352582* 0.0047 FIRE: 37 13:22:20 -2097.352621* 0.0029 FIRE: 38 13:22:20 -2097.352325* 0.0034 FIRE: 39 13:22:20 -2097.352327* 0.0033 FIRE: 40 13:22:20 -2097.352033* 0.0032 FIRE: 41 13:22:20 -2097.352039* 0.0030 FIRE: 42 13:22:20 -2097.352645* 0.0027 FIRE: 43 13:22:20 -2097.352653* 0.0024 FIRE: 44 13:22:20 -2097.352660* 0.0021 FIRE: 45 13:22:20 -2097.352966* 0.0017 FIRE: 46 13:22:20 -2097.352375* 0.0016 FIRE: 47 13:22:20 -2097.352681* 0.0017 FIRE: 48 13:22:20 -2097.352687* 0.0017 FIRE: 49 13:22:20 -2097.351796* 0.0015 FIRE: 50 13:22:20 -2097.352101* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.646308 Iterations: 459 Function evaluations: 833 Current VFE: 1.6463081744141164 Energy of Supercell: -2103.8849601030815 Unrelaxed Cell Volume: 7696.512266019124 Current Relaxed Cell Volume: 7693.6045138818445 Current Relaxation Volume: 2.9077521372792035 Current Cell: [[ 1.76082096e+01 0.00000000e+00 0.00000000e+00] [-8.80600701e+00 1.52480527e+01 0.00000000e+00] [ 2.11765309e-05 8.25094076e-05 2.86549907e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:00 -2097.368548* 0.0012 FIRE: 1 13:23:00 -2097.368549* 0.0011 FIRE: 2 13:23:00 -2097.368552* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Current VFE: 1.645609043040622 Energy of Supercell: -2103.8849601030815 Unrelaxed Cell Volume: 7696.512266019124 Current Relaxed Cell Volume: 7692.232862300027 Current Relaxation Volume: 4.27940371909699 Current Cell: [[ 1.76090939e+01 0.00000000e+00 0.00000000e+00] [-8.80550676e+00 1.52497671e+01 0.00000000e+00] [ 1.76925279e-05 7.83365066e-05 2.86452227e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:53 -2097.369247* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.645606 Iterations: 397 Function evaluations: 751 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:24:23 -2097.369250* 0.0009 FIRE: 1 13:24:23 -2097.369251* 0.0008 FIRE: 2 13:24:23 -2097.369252* 0.0007 FIRE: 3 13:24:23 -2097.369254* 0.0006 FIRE: 4 13:24:23 -2097.369306* 0.0005 FIRE: 5 13:24:23 -2097.369307* 0.0005 FIRE: 6 13:24:23 -2097.369334* 0.0005 FIRE: 7 13:24:23 -2097.369384* 0.0004 FIRE: 8 13:24:23 -2097.369311* 0.0004 FIRE: 9 13:24:23 -2097.369461* 0.0003 FIRE: 10 13:24:23 -2097.369362* 0.0004 FIRE: 11 13:24:23 -2097.369362* 0.0004 FIRE: 12 13:24:23 -2097.369362* 0.0004 FIRE: 13 13:24:23 -2097.369362* 0.0004 FIRE: 14 13:24:23 -2097.369362* 0.0003 FIRE: 15 13:24:23 -2097.369362* 0.0003 FIRE: 16 13:24:24 -2097.369362* 0.0002 FIRE: 17 13:24:24 -2097.369362* 0.0002 FIRE: 18 13:24:24 -2097.369363* 0.0002 FIRE: 19 13:24:24 -2097.369363* 0.0001 FIRE: 20 13:24:24 -2097.369363* 0.0002 Optimization terminated successfully. Current function value: 1.645086 Iterations: 512 Function evaluations: 1019 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.6450860888394345 Vacancy Formation Energy (unrelaxed): 1.6877704282201194 Unrelaxed Cell Volume: 7696.512266019124 Relaxed Cell Volume: 7692.232862300027 Relaxation Volume: 4.27940371909699 Relaxed Cell Vector: [17.609773498491833, -8.804687367972704, 15.250233960050778, 1.7995558669510115e-05, 7.74388415451765e-05, 28.643524412350065] Unrelaxed Cell Vector: [17.612176564879427, -8.806088282439713, 15.252592321122533, 0.0, 0.0, 28.65083428929922] Relaxed Cell: [[ 1.76097735e+01 0.00000000e+00 0.00000000e+00] [-8.80468737e+00 1.52502340e+01 0.00000000e+00] [ 1.79955587e-05 7.74388415e-05 2.86435244e+01]] Unrelaxed Cell: [[17.61217656 0. 0. ] [-8.80608828 15.25259232 0. ] [ 0. 0. 28.65083429]] Supercell Size: 7 Unrelaxed Cell: [[ 20.54753933 0. 0. ] [-10.27376966 17.79469104 0. ] [ 0. 0. 33.42597334]] Unrelaxed Cell Vector: [20.547539325692664, -10.273769662846332, 17.794691041309623, 0.0, 0.0, 33.42597333751576] Unrelaxed Cell Energy: -3340.8913949778985 Energy of Unrelaxed Cell With Vacancy: -3340.8913949778985 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:25:04 -3334.333520* 0.2340 FIRE: 1 13:25:04 -3334.301463* 0.2189 FIRE: 2 13:25:04 -3334.289917* 0.1889 FIRE: 3 13:25:04 -3334.308667* 0.1467 FIRE: 4 13:25:04 -3334.319405* 0.0957 FIRE: 5 13:25:04 -3334.326999* 0.0482 FIRE: 6 13:25:04 -3334.333351* 0.0428 FIRE: 7 13:25:04 -3334.333450* 0.0542 FIRE: 8 13:25:04 -3334.333670* 0.0528 FIRE: 9 13:25:04 -3334.334091* 0.0501 FIRE: 10 13:25:04 -3334.334677* 0.0461 FIRE: 11 13:25:04 -3334.335379* 0.0409 FIRE: 12 13:25:04 -3334.336440* 0.0347 FIRE: 13 13:25:04 -3334.337798* 0.0276 FIRE: 14 13:25:04 -3334.338798* 0.0230 FIRE: 15 13:25:04 -3334.340047* 0.0185 FIRE: 16 13:25:04 -3334.340871* 0.0132 FIRE: 17 13:25:04 -3334.340607* 0.0121 FIRE: 18 13:25:04 -3334.339856* 0.0209 FIRE: 19 13:25:05 -3334.341090* 0.0273 FIRE: 20 13:25:05 -3334.341113* 0.0270 FIRE: 21 13:25:05 -3334.341457* 0.0262 FIRE: 22 13:25:05 -3334.340922* 0.0251 FIRE: 23 13:25:05 -3334.341002* 0.0237 FIRE: 24 13:25:05 -3334.341392* 0.0220 FIRE: 25 13:25:05 -3334.341489* 0.0200 FIRE: 26 13:25:05 -3334.341588* 0.0178 FIRE: 27 13:25:05 -3334.341693* 0.0151 FIRE: 28 13:25:05 -3334.341199* 0.0120 FIRE: 29 13:25:05 -3334.340695* 0.0085 FIRE: 30 13:25:05 -3334.341070* 0.0054 FIRE: 31 13:25:05 -3334.340226* 0.0065 FIRE: 32 13:25:05 -3334.338170* 0.0073 FIRE: 33 13:25:05 -3334.337608* 0.0081 FIRE: 34 13:25:05 -3334.337058* 0.0099 FIRE: 35 13:25:05 -3334.336532* 0.0102 FIRE: 36 13:25:05 -3334.336320* 0.0087 FIRE: 37 13:25:05 -3334.336994* 0.0056 FIRE: 38 13:25:05 -3334.336726* 0.0030 FIRE: 39 13:25:05 -3334.336728* 0.0029 FIRE: 40 13:25:05 -3334.336733* 0.0027 FIRE: 41 13:25:05 -3334.336739* 0.0023 FIRE: 42 13:25:05 -3334.336746* 0.0020 FIRE: 43 13:25:05 -3334.336753* 0.0017 FIRE: 44 13:25:05 -3334.336760* 0.0015 FIRE: 45 13:25:05 -3334.335869* 0.0014 FIRE: 46 13:25:05 -3334.334978* 0.0013 FIRE: 47 13:25:05 -3334.334087* 0.0013 FIRE: 48 13:25:05 -3334.332896* 0.0012 FIRE: 49 13:25:05 -3334.331408* 0.0010 FIRE: 50 13:25:05 -3334.332314* 0.0009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: 1.65439821775999 Energy of Supercell: -3340.8913949778985 Unrelaxed Cell Volume: 12221.776422428495 Current Relaxed Cell Volume: 12215.849319210309 Current Relaxation Volume: 5.927103218185948 Current Cell: [[ 2.05450987e+01 0.00000000e+00 0.00000000e+00] [-1.02708298e+01 1.77900430e+01 0.00000000e+00] [-4.74432838e-05 1.78941421e-04 3.34224620e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:26:05 -3334.366893* 0.0017 FIRE: 1 13:26:05 -3334.366871* 0.0016 FIRE: 2 13:26:05 -3334.366876* 0.0014 FIRE: 3 13:26:05 -3334.366882* 0.0012 FIRE: 4 13:26:05 -3334.366889* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.652827 Iterations: 385 Function evaluations: 745 Current VFE: 1.6528265152824133 Energy of Supercell: -3340.8913949778985 Unrelaxed Cell Volume: 12221.776422428495 Current Relaxed Cell Volume: 12217.810014578778 Current Relaxation Volume: 3.966407849717143 Current Cell: [[ 2.05445214e+01 0.00000000e+00 0.00000000e+00] [-1.02724198e+01 1.77924151e+01 0.00000000e+00] [-4.76888993e-05 1.83965881e-04 3.34243090e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:26:42 -3334.368464* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.652827 Iterations: 232 Function evaluations: 473 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:03 -3334.368464* 0.0006 FIRE: 1 13:27:03 -3334.368465* 0.0006 FIRE: 2 13:27:03 -3334.368467* 0.0006 FIRE: 3 13:27:03 -3334.368493* 0.0005 FIRE: 4 13:27:03 -3334.368520* 0.0005 FIRE: 5 13:27:03 -3334.368548* 0.0005 FIRE: 6 13:27:03 -3334.368575* 0.0005 FIRE: 7 13:27:03 -3334.368527* 0.0004 FIRE: 8 13:27:03 -3334.368480* 0.0005 FIRE: 9 13:27:03 -3334.368432* 0.0004 FIRE: 10 13:27:03 -3334.368409* 0.0004 FIRE: 11 13:27:03 -3334.368336* 0.0003 FIRE: 12 13:27:03 -3334.368312* 0.0003 FIRE: 13 13:27:03 -3334.368263* 0.0002 FIRE: 14 13:27:03 -3334.368113* 0.0002 FIRE: 15 13:27:03 -3334.368113* 0.0002 FIRE: 16 13:27:03 -3334.368113* 0.0002 FIRE: 17 13:27:03 -3334.368114* 0.0002 FIRE: 18 13:27:03 -3334.368114* 0.0002 FIRE: 19 13:27:03 -3334.368114* 0.0001 FIRE: 20 13:27:03 -3334.368114* 0.0001 Optimization terminated successfully. Current function value: 1.652519 Iterations: 518 Function evaluations: 991 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.6525189206322466 Vacancy Formation Energy (unrelaxed): 1.6877704282219383 Unrelaxed Cell Volume: 12221.776422428495 Relaxed Cell Volume: 12217.810014578778 Relaxation Volume: 3.966407849717143 Relaxed Cell Vector: [20.545092454630996, -10.272392569813778, 17.79255663104894, -4.795791404066225e-05, 0.00018515268402906473, 33.42341791160703] Unrelaxed Cell Vector: [20.547539325692664, -10.273769662846332, 17.794691041309623, 0.0, 0.0, 33.42597333751576] Relaxed Cell: [[ 2.05450925e+01 0.00000000e+00 0.00000000e+00] [-1.02723926e+01 1.77925566e+01 0.00000000e+00] [-4.79579140e-05 1.85152684e-04 3.34234179e+01]] Unrelaxed Cell: [[ 20.54753933 0. 0. ] [-10.27376966 17.79469104 0. ] [ 0. 0. 33.42597334]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.687770428231488, 1.6877704282201194, 1.6877704282219383] Formation Energy By Size: [1.6403527669378946, 1.6450860888394345, 1.6525189206322466] Relaxation Volume By Size: [4.221566234057718, 4.27940371909699, 3.966407849717143] [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: [1.68777043 1.68777043] Fitting Results: (array([1.68777043e+00, 3.37313833e-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: [1.64035277 1.64508609] Fitting Results: (array([ 1.6515879 , -1.40439221]), 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: [4.22156623 4.27940372] Fitting Results: (array([ 4.35885081, -17.16057248]), 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: [1.68777043 1.68777043] Fitting Results: (array([ 1.68777043e+00, -1.06121383e-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: [1.64508609 1.65251892] Fitting Results: (array([ 1.66516059, -4.33609167]), 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: [4.27940372 3.96640785] Fitting Results: (array([ 3.43406842, 182.59242497]), 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: [1.68777043 1.68777043 1.68777043] Fitting Results: (array([1.68777043e+00, 2.08597599e-09]), array([1.63459311e-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: [1.64035277 1.64508609 1.65251892] Fitting Results: (array([ 1.65767251, -2.255359 ]), array([7.14522049e-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: [4.22156623 4.27940372 3.96640785] Fitting Results: (array([ 3.94427311, 40.8205301 ]), array([0.03317137]), 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: [1.68777043 1.68777043 1.68777043] Fitting Results: (array([ 1.68777043e+00, -2.48430498e-08, 1.14798811e-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: [1.64035277 1.64508609 1.65251892] Fitting Results: (array([ 1.67939001, -20.05960671, 75.89975495]), 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: [4.22156623 4.27940372 3.96640785] Fitting Results: (array([ 2.46453849e+00, 1.25392300e+03, -5.17147265e+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: [1.68777043 1.68777043 1.68777043] Fitting Results: (array([ 1.68777043e+00, -1.19098025e-08, 2.69117845e-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: [1.64035277 1.64508609 1.65251892] Fitting Results: (array([ 1.6754855 , -11.50873149, 177.92848568]), 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: [4.22156623 4.27940372 3.96640785] Fitting Results: (array([ 2.73057443e+00, 6.71304288e+02, -1.21232578e+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: [1.68777043 1.68777043 1.68777043] Fitting Results: (array([ 1.68777043e+00, -7.64117646e-09, 8.72095610e-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: [1.64035277 1.64508609 1.65251892] Fitting Results: (array([ 1.67294309, -8.68651002, 576.58997322]), 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: [4.22156623 4.27940372 3.96640785] Fitting Results: (array([ 2.90380328e+00, 4.79010635e+02, -3.92862833e+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: [[1.6877704282045034, 1.6877704282250319], [1.6877704282137065], [1.687770428246554], [1.6877704282406483], [1.6877704282368036]] Formation Energy Fits By Size: [[1.6515879046382538, 1.6651605873034863], [1.65767250531979], [1.679390012678326], [1.6754855034469154], [1.6729430888317158]] Relaxation Volume Fits By Size: [[4.358850813931156, 3.434068418330948], [3.9442731115469662], [2.4645384874597607], [2.73057442815974], [2.9038032832390877]] [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" 1.6877704282250319 "source-unit" "eV" "source-std-uncert-value" 0.00030759465016672114 } "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" 2.9353627608132378 "source-unit" "angstrom" } "host-b" { "source-value" 2.9353627608132378 "source-unit" "angstrom" } "host-c" { "source-value" 4.775139048216537 "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" 4.870104074311467 "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" 2.9353627608132378 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9353627608132378 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.775139048216537 "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" 1.6651605873034863 "source-unit" "eV" "source-std-uncert-value" 0.014232749592645378 } "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" 2.9353627608132378 "source-unit" "angstrom" } "host-b" { "source-value" 2.9353627608132378 "source-unit" "angstrom" } "host-c" { "source-value" 4.775139048216537 "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" 4.870104074311467 "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" 2.9353627608132378 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9353627608132378 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.775139048216537 "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" 3.434068418330948 "source-unit" "angstrom^3" "source-std-uncert-value" 0.9758721744141687 } "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" 2.9353627608132378 "source-unit" "angstrom" } "host-b" { "source-value" 2.9353627608132378 "source-unit" "angstrom" } "host-c" { "source-value" 4.775139048216537 "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" ] } } ]