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_2016pset2_Ti__MO_938747375043_000 [2.948686092261886, 4.698304777598749] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.74343046 0. 0. ] [-7.37171523 12.76818532 0. ] [ 0. 0. 23.49152389]] Unrelaxed Cell Vector: [14.74343046130943, -7.371715230654715, 12.76818531842329, 0.0, 0.0, 23.491523887993747] Unrelaxed Cell Energy: -1311.6258527286643 Energy of Unrelaxed Cell With Vacancy: -1311.6258527286643 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:16 -1304.458341* 0.3277 FIRE: 1 13:19:16 -1304.474197* 0.3067 FIRE: 2 13:19:16 -1304.501674* 0.2660 FIRE: 3 13:19:16 -1304.533487* 0.2085 FIRE: 4 13:19:16 -1304.561422* 0.1388 FIRE: 5 13:19:16 -1304.578920* 0.0943 FIRE: 6 13:19:16 -1304.583870* 0.0529 FIRE: 7 13:19:16 -1304.584180* 0.0521 FIRE: 8 13:19:16 -1304.584778* 0.0514 FIRE: 9 13:19:16 -1304.585625* 0.0503 FIRE: 10 13:19:16 -1304.586662* 0.0489 FIRE: 11 13:19:16 -1304.587823* 0.0472 FIRE: 12 13:19:16 -1304.589033* 0.0451 FIRE: 13 13:19:16 -1304.590221* 0.0426 FIRE: 14 13:19:16 -1304.591431* 0.0394 FIRE: 15 13:19:16 -1304.592564* 0.0355 FIRE: 16 13:19:16 -1304.593513* 0.0304 FIRE: 17 13:19:16 -1304.594203* 0.0249 FIRE: 18 13:19:16 -1304.594637* 0.0270 FIRE: 19 13:19:16 -1304.594901* 0.0262 FIRE: 20 13:19:16 -1304.595091* 0.0229 FIRE: 21 13:19:16 -1304.595131* 0.0225 FIRE: 22 13:19:16 -1304.595208* 0.0216 FIRE: 23 13:19:16 -1304.595316* 0.0202 FIRE: 24 13:19:16 -1304.595447* 0.0185 FIRE: 25 13:19:16 -1304.595590* 0.0164 FIRE: 26 13:19:16 -1304.595734* 0.0140 FIRE: 27 13:19:16 -1304.595868* 0.0114 FIRE: 28 13:19:16 -1304.595993* 0.0089 FIRE: 29 13:19:16 -1304.596092* 0.0062 FIRE: 30 13:19:16 -1304.596145* 0.0031 FIRE: 31 13:19:16 -1304.596145* 0.0062 FIRE: 32 13:19:16 -1304.596146* 0.0062 FIRE: 33 13:19:16 -1304.596149* 0.0061 FIRE: 34 13:19:16 -1304.596153* 0.0059 FIRE: 35 13:19:16 -1304.596158* 0.0057 FIRE: 36 13:19:16 -1304.596164* 0.0054 FIRE: 37 13:19:16 -1304.596171* 0.0051 FIRE: 38 13:19:16 -1304.596178* 0.0048 FIRE: 39 13:19:16 -1304.596187* 0.0043 FIRE: 40 13:19:16 -1304.596196* 0.0038 FIRE: 41 13:19:16 -1304.596207* 0.0032 FIRE: 42 13:19:16 -1304.596217* 0.0025 FIRE: 43 13:19:16 -1304.596227* 0.0023 FIRE: 44 13:19:16 -1304.596237* 0.0022 FIRE: 45 13:19:16 -1304.596246* 0.0021 FIRE: 46 13:19:16 -1304.596255* 0.0020 FIRE: 47 13:19:16 -1304.596265* 0.0022 FIRE: 48 13:19:16 -1304.596277* 0.0022 FIRE: 49 13:19:16 -1304.596289* 0.0019 FIRE: 50 13:19:16 -1304.596301* 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: 1.779826 Iterations: 212 Function evaluations: 443 Current VFE: 1.7798264688299241 Energy of Supercell: -1311.6258527286643 Unrelaxed Cell Volume: 4422.2054290377955 Current Relaxed Cell Volume: 4429.37602182282 Current Relaxation Volume: -7.1705927850243825 Current Cell: [[ 1.47525703e+01 0.00000000e+00 0.00000000e+00] [-7.37628522e+00 1.27760999e+01 0.00000000e+00] [ 7.23127140e-05 6.21479665e-05 2.35004706e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:30 -1304.599523* 0.0031 FIRE: 1 13:19:30 -1304.599528* 0.0030 FIRE: 2 13:19:30 -1304.599537* 0.0027 FIRE: 3 13:19:30 -1304.599549* 0.0024 FIRE: 4 13:19:30 -1304.599563* 0.0019 FIRE: 5 13:19:30 -1304.599577* 0.0017 FIRE: 6 13:19:30 -1304.599590* 0.0016 FIRE: 7 13:19:30 -1304.599600* 0.0014 FIRE: 8 13:19:30 -1304.599610* 0.0012 FIRE: 9 13:19:30 -1304.599617* 0.0011 FIRE: 10 13:19:30 -1304.599623* 0.0009 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.779725 Iterations: 177 Function evaluations: 385 Current VFE: 1.7797245432602722 Energy of Supercell: -1311.6258527286643 Unrelaxed Cell Volume: 4422.2054290377955 Current Relaxed Cell Volume: 4429.560638545323 Current Relaxation Volume: -7.355209507527434 Current Cell: [[ 1.47527604e+01 0.00000000e+00 0.00000000e+00] [-7.37637982e+00 1.27762652e+01 0.00000000e+00] [ 7.23685857e-05 6.35181669e-05 2.35008432e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:45 -1304.599625* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.779725 Iterations: 244 Function evaluations: 480 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:13 -1304.599625* 0.0009 FIRE: 1 13:20:13 -1304.599625* 0.0008 FIRE: 2 13:20:13 -1304.599627* 0.0008 FIRE: 3 13:20:13 -1304.599628* 0.0007 FIRE: 4 13:20:13 -1304.599630* 0.0006 FIRE: 5 13:20:13 -1304.599632* 0.0005 FIRE: 6 13:20:13 -1304.599633* 0.0004 FIRE: 7 13:20:13 -1304.599635* 0.0003 FIRE: 8 13:20:13 -1304.599636* 0.0003 FIRE: 9 13:20:13 -1304.599637* 0.0004 FIRE: 10 13:20:13 -1304.599638* 0.0004 FIRE: 11 13:20:13 -1304.599639* 0.0003 FIRE: 12 13:20:13 -1304.599639* 0.0004 FIRE: 13 13:20:13 -1304.599640* 0.0004 FIRE: 14 13:20:13 -1304.599640* 0.0004 FIRE: 15 13:20:14 -1304.599640* 0.0004 FIRE: 16 13:20:14 -1304.599640* 0.0003 FIRE: 17 13:20:14 -1304.599640* 0.0003 FIRE: 18 13:20:14 -1304.599640* 0.0002 FIRE: 19 13:20:14 -1304.599640* 0.0001 FIRE: 20 13:20:14 -1304.599640* 0.0001 Optimization terminated successfully. Current function value: 1.779709 Iterations: 422 Function evaluations: 800 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7797091720440221 Vacancy Formation Energy (unrelaxed): 1.9210085775114294 Unrelaxed Cell Volume: 4422.2054290377955 Relaxed Cell Volume: 4429.560638545323 Relaxation Volume: -7.355209507527434 Relaxed Cell Vector: [14.752774497162498, -7.376388388162942, 12.776276668164375, -1.032999820160866e-06, 2.2871457368631693e-06, 23.50087817019164] Unrelaxed Cell Vector: [14.74343046130943, -7.371715230654715, 12.76818531842329, 0.0, 0.0, 23.491523887993747] Relaxed Cell: [[ 1.47527745e+01 0.00000000e+00 0.00000000e+00] [-7.37638839e+00 1.27762767e+01 0.00000000e+00] [-1.03299982e-06 2.28714574e-06 2.35008782e+01]] Unrelaxed Cell: [[14.74343046 0. 0. ] [-7.37171523 12.76818532 0. ] [ 0. 0. 23.49152389]] Supercell Size: 6 Unrelaxed Cell: [[17.69211655 0. 0. ] [-8.84605828 15.32182238 0. ] [ 0. 0. 28.18982867]] Unrelaxed Cell Vector: [17.692116553571317, -8.846058276785659, 15.32182238210795, 0.0, 0.0, 28.189828665592493] Unrelaxed Cell Energy: -2266.489473515093 Energy of Unrelaxed Cell With Vacancy: -2266.489473515093 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:00 -2259.321962* 0.3277 FIRE: 1 13:21:00 -2259.337822* 0.3067 FIRE: 2 13:21:00 -2259.365335* 0.2660 FIRE: 3 13:21:00 -2259.397260* 0.2085 FIRE: 4 13:21:00 -2259.425410* 0.1388 FIRE: 5 13:21:00 -2259.443212* 0.0945 FIRE: 6 13:21:00 -2259.448466* 0.0539 FIRE: 7 13:21:00 -2259.448771* 0.0530 FIRE: 8 13:21:00 -2259.449360* 0.0520 FIRE: 9 13:21:00 -2259.450193* 0.0510 FIRE: 10 13:21:00 -2259.451216* 0.0496 FIRE: 11 13:21:00 -2259.452362* 0.0479 FIRE: 12 13:21:00 -2259.453561* 0.0459 FIRE: 13 13:21:01 -2259.454742* 0.0434 FIRE: 14 13:21:01 -2259.455952* 0.0404 FIRE: 15 13:21:01 -2259.457097* 0.0364 FIRE: 16 13:21:01 -2259.458076* 0.0315 FIRE: 17 13:21:01 -2259.458816* 0.0253 FIRE: 18 13:21:01 -2259.459315* 0.0266 FIRE: 19 13:21:01 -2259.459645* 0.0257 FIRE: 20 13:21:01 -2259.459889* 0.0213 FIRE: 21 13:21:01 -2259.460059* 0.0179 FIRE: 22 13:21:01 -2259.460096* 0.0175 FIRE: 23 13:21:01 -2259.460166* 0.0168 FIRE: 24 13:21:01 -2259.460265* 0.0157 FIRE: 25 13:21:01 -2259.460383* 0.0143 FIRE: 26 13:21:01 -2259.460511* 0.0126 FIRE: 27 13:21:01 -2259.460638* 0.0107 FIRE: 28 13:21:01 -2259.460754* 0.0087 FIRE: 29 13:21:01 -2259.460861* 0.0070 FIRE: 30 13:21:01 -2259.460943* 0.0062 FIRE: 31 13:21:01 -2259.460990* 0.0051 FIRE: 32 13:21:01 -2259.461000* 0.0064 FIRE: 33 13:21:01 -2259.461002* 0.0063 FIRE: 34 13:21:01 -2259.461006* 0.0062 FIRE: 35 13:21:01 -2259.461011* 0.0060 FIRE: 36 13:21:01 -2259.461018* 0.0057 FIRE: 37 13:21:01 -2259.461027* 0.0053 FIRE: 38 13:21:01 -2259.461036* 0.0049 FIRE: 39 13:21:01 -2259.461046* 0.0045 FIRE: 40 13:21:01 -2259.461056* 0.0039 FIRE: 41 13:21:01 -2259.461068* 0.0032 FIRE: 42 13:21:01 -2259.461080* 0.0025 FIRE: 43 13:21:01 -2259.461092* 0.0017 FIRE: 44 13:21:01 -2259.461102* 0.0017 FIRE: 45 13:21:01 -2259.461112* 0.0016 FIRE: 46 13:21:01 -2259.461120* 0.0020 FIRE: 47 13:21:01 -2259.461130* 0.0022 FIRE: 48 13:21:01 -2259.461141* 0.0025 FIRE: 49 13:21:01 -2259.461156* 0.0024 FIRE: 50 13:21:01 -2259.461172* 0.0018 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.779920 Iterations: 191 Function evaluations: 413 Current VFE: 1.7799195510574464 Energy of Supercell: -2266.489473515093 Unrelaxed Cell Volume: 7641.570981377303 Current Relaxed Cell Volume: 7648.554537273755 Current Relaxation Volume: -6.983555896452344 Current Cell: [[ 1.76983193e+01 0.00000000e+00 0.00000000e+00] [-8.84916010e+00 1.53271936e+01 0.00000000e+00] [ 4.12284644e-05 1.01469606e-04 2.81958181e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:21 -2259.463051* 0.0025 FIRE: 1 13:21:21 -2259.463054* 0.0024 FIRE: 2 13:21:21 -2259.463059* 0.0021 FIRE: 3 13:21:21 -2259.463067* 0.0018 FIRE: 4 13:21:21 -2259.463075* 0.0014 FIRE: 5 13:21:21 -2259.463084* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.779886 Iterations: 238 Function evaluations: 481 Current VFE: 1.7798862545819247 Energy of Supercell: -2266.489473515093 Unrelaxed Cell Volume: 7641.570981377303 Current Relaxed Cell Volume: 7648.5934843318055 Current Relaxation Volume: -7.02250295450267 Current Cell: [[ 1.76983482e+01 0.00000000e+00 0.00000000e+00] [-8.84917465e+00 1.53272213e+01 0.00000000e+00] [ 6.04314772e-05 1.00473841e-05 2.81958645e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:48 -2259.463084* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.779886 Iterations: 197 Function evaluations: 412 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:06 -2259.463084* 0.0010 FIRE: 1 13:22:06 -2259.463085* 0.0009 FIRE: 2 13:22:06 -2259.463088* 0.0009 FIRE: 3 13:22:06 -2259.463091* 0.0008 FIRE: 4 13:22:06 -2259.463095* 0.0008 FIRE: 5 13:22:06 -2259.463100* 0.0007 FIRE: 6 13:22:06 -2259.463106* 0.0007 FIRE: 7 13:22:06 -2259.463111* 0.0006 FIRE: 8 13:22:06 -2259.463117* 0.0006 FIRE: 9 13:22:06 -2259.463123* 0.0006 FIRE: 10 13:22:06 -2259.463129* 0.0005 FIRE: 11 13:22:06 -2259.463134* 0.0004 FIRE: 12 13:22:06 -2259.463139* 0.0003 FIRE: 13 13:22:06 -2259.463141* 0.0004 FIRE: 14 13:22:06 -2259.463142* 0.0003 FIRE: 15 13:22:06 -2259.463142* 0.0003 FIRE: 16 13:22:06 -2259.463142* 0.0003 FIRE: 17 13:22:06 -2259.463143* 0.0003 FIRE: 18 13:22:06 -2259.463143* 0.0002 FIRE: 19 13:22:06 -2259.463143* 0.0002 FIRE: 20 13:22:06 -2259.463143* 0.0002 Optimization terminated successfully. Current function value: 1.779826 Iterations: 218 Function evaluations: 490 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7798263699019117 Vacancy Formation Energy (unrelaxed): 1.92100857751484 Unrelaxed Cell Volume: 7641.570981377303 Relaxed Cell Volume: 7648.5934843318055 Relaxation Volume: -7.02250295450267 Relaxed Cell Vector: [17.69844849761689, -8.849224705670995, 15.327306243460042, 6.0404437262963156e-05, 1.0293327160251292e-05, 28.19602571400553] Unrelaxed Cell Vector: [17.692116553571317, -8.846058276785659, 15.32182238210795, 0.0, 0.0, 28.189828665592493] Relaxed Cell: [[ 1.76984485e+01 0.00000000e+00 0.00000000e+00] [-8.84922471e+00 1.53273062e+01 0.00000000e+00] [ 6.04044373e-05 1.02933272e-05 2.81960257e+01]] Unrelaxed Cell: [[17.69211655 0. 0. ] [-8.84605828 15.32182238 0. ] [ 0. 0. 28.18982867]] Supercell Size: 7 Unrelaxed Cell: [[ 20.64080265 0. 0. ] [-10.32040132 17.87545945 0. ] [ 0. 0. 32.88813344]] Unrelaxed Cell Vector: [20.6408026458332, -10.3204013229166, 17.875459445792607, 0.0, 0.0, 32.88813344319124] Unrelaxed Cell Energy: -3599.10133988739 Energy of Unrelaxed Cell With Vacancy: -3599.10133988739 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:26 -3591.933828* 0.3277 FIRE: 1 13:22:26 -3591.949688* 0.3067 FIRE: 2 13:22:26 -3591.977202* 0.2660 FIRE: 3 13:22:26 -3592.009129* 0.2085 FIRE: 4 13:22:26 -3592.037292* 0.1388 FIRE: 5 13:22:27 -3592.055137* 0.0945 FIRE: 6 13:22:27 -3592.060488* 0.0538 FIRE: 7 13:22:27 -3592.060798* 0.0529 FIRE: 8 13:22:27 -3592.061396* 0.0520 FIRE: 9 13:22:27 -3592.062242* 0.0510 FIRE: 10 13:22:27 -3592.063281* 0.0497 FIRE: 11 13:22:27 -3592.064446* 0.0480 FIRE: 12 13:22:27 -3592.065666* 0.0459 FIRE: 13 13:22:27 -3592.066869* 0.0435 FIRE: 14 13:22:27 -3592.068104* 0.0405 FIRE: 15 13:22:27 -3592.069277* 0.0366 FIRE: 16 13:22:27 -3592.070287* 0.0316 FIRE: 17 13:22:27 -3592.071059* 0.0255 FIRE: 18 13:22:27 -3592.071593* 0.0265 FIRE: 19 13:22:27 -3592.071962* 0.0256 FIRE: 20 13:22:27 -3592.072246* 0.0213 FIRE: 21 13:22:27 -3592.072454* 0.0195 FIRE: 22 13:22:27 -3592.072491* 0.0191 FIRE: 23 13:22:27 -3592.072562* 0.0183 FIRE: 24 13:22:27 -3592.072661* 0.0172 FIRE: 25 13:22:27 -3592.072779* 0.0158 FIRE: 26 13:22:27 -3592.072907* 0.0140 FIRE: 27 13:22:27 -3592.073035* 0.0120 FIRE: 28 13:22:27 -3592.073151* 0.0098 FIRE: 29 13:22:27 -3592.073258* 0.0072 FIRE: 30 13:22:27 -3592.073340* 0.0059 FIRE: 31 13:22:27 -3592.073387* 0.0048 FIRE: 32 13:22:28 -3592.073400* 0.0066 FIRE: 33 13:22:28 -3592.073402* 0.0066 FIRE: 34 13:22:28 -3592.073406* 0.0064 FIRE: 35 13:22:28 -3592.073412* 0.0062 FIRE: 36 13:22:28 -3592.073420* 0.0059 FIRE: 37 13:22:28 -3592.073429* 0.0055 FIRE: 38 13:22:28 -3592.073439* 0.0051 FIRE: 39 13:22:28 -3592.073449* 0.0047 FIRE: 40 13:22:28 -3592.073461* 0.0041 FIRE: 41 13:22:28 -3592.073474* 0.0034 FIRE: 42 13:22:28 -3592.073488* 0.0026 FIRE: 43 13:22:28 -3592.073501* 0.0017 FIRE: 44 13:22:28 -3592.073514* 0.0015 FIRE: 45 13:22:28 -3592.073525* 0.0020 FIRE: 46 13:22:28 -3592.073537* 0.0024 FIRE: 47 13:22:28 -3592.073550* 0.0026 FIRE: 48 13:22:28 -3592.073565* 0.0026 FIRE: 49 13:22:28 -3592.073585* 0.0025 FIRE: 50 13:22:28 -3592.073607* 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.780040 Iterations: 185 Function evaluations: 404 Current VFE: 1.7800395658700836 Energy of Supercell: -3599.10133988739 Unrelaxed Cell Volume: 12134.5316972797 Current Relaxed Cell Volume: 12141.436549939923 Current Relaxation Volume: -6.904852660221877 Current Cell: [[ 2.06453141e+01 0.00000000e+00 0.00000000e+00] [-1.03226568e+01 1.78793670e+01 0.00000000e+00] [ 3.82979645e-06 1.15846146e-04 3.28924665e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:47 -3592.074797* 0.0023 FIRE: 1 13:22:47 -3592.074799* 0.0022 FIRE: 2 13:22:47 -3592.074804* 0.0019 FIRE: 3 13:22:47 -3592.074810* 0.0016 FIRE: 4 13:22:47 -3592.074817* 0.0011 FIRE: 5 13:22:47 -3592.074824* 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.780012 Iterations: 264 Function evaluations: 523 Current VFE: 1.7800120419374252 Energy of Supercell: -3599.10133988739 Unrelaxed Cell Volume: 12134.5316972797 Current Relaxed Cell Volume: 12141.461317822734 Current Relaxation Volume: -6.929620543032797 Current Cell: [[ 2.06453291e+01 0.00000000e+00 0.00000000e+00] [-1.03226633e+01 1.78793802e+01 0.00000000e+00] [ 3.18776401e-06 -1.18891267e-08 3.28924854e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:10 -3592.074824* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.780012 Iterations: 155 Function evaluations: 350 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:29 -3592.074824* 0.0007 FIRE: 1 13:23:29 -3592.074826* 0.0007 FIRE: 2 13:23:29 -3592.074828* 0.0007 FIRE: 3 13:23:29 -3592.074831* 0.0007 FIRE: 4 13:23:29 -3592.074836* 0.0007 FIRE: 5 13:23:29 -3592.074841* 0.0007 FIRE: 6 13:23:29 -3592.074846* 0.0007 FIRE: 7 13:23:29 -3592.074852* 0.0006 FIRE: 8 13:23:29 -3592.074859* 0.0006 FIRE: 9 13:23:29 -3592.074867* 0.0006 FIRE: 10 13:23:29 -3592.074876* 0.0005 FIRE: 11 13:23:29 -3592.074884* 0.0004 FIRE: 12 13:23:29 -3592.074892* 0.0004 FIRE: 13 13:23:29 -3592.074899* 0.0003 FIRE: 14 13:23:29 -3592.074904* 0.0002 FIRE: 15 13:23:29 -3592.074906* 0.0002 FIRE: 16 13:23:29 -3592.074906* 0.0002 FIRE: 17 13:23:29 -3592.074906* 0.0002 FIRE: 18 13:23:29 -3592.074906* 0.0002 FIRE: 19 13:23:29 -3592.074906* 0.0001 FIRE: 20 13:23:29 -3592.074906* 0.0001 Optimization terminated successfully. Current function value: 1.779930 Iterations: 237 Function evaluations: 507 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.7799299041525956 Vacancy Formation Energy (unrelaxed): 1.921008577516659 Unrelaxed Cell Volume: 12134.5316972797 Relaxed Cell Volume: 12141.461317822734 Relaxation Volume: -6.929620543032797 Relaxed Cell Vector: [20.64539786059989, -10.322698773985136, 17.87943880224446, 3.266635769255626e-06, -1.2165539157255324e-08, 32.892581816461565] Unrelaxed Cell Vector: [20.6408026458332, -10.3204013229166, 17.875459445792607, 0.0, 0.0, 32.88813344319124] Relaxed Cell: [[ 2.06453979e+01 0.00000000e+00 0.00000000e+00] [-1.03226988e+01 1.78794388e+01 0.00000000e+00] [ 3.26663577e-06 -1.21655392e-08 3.28925818e+01]] Unrelaxed Cell: [[ 20.64080265 0. 0. ] [-10.32040132 17.87545945 0. ] [ 0. 0. 32.88813344]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.9210085775114294, 1.92100857751484, 1.921008577516659] Formation Energy By Size: [1.7797091720440221, 1.7798263699019117, 1.7799299041525956] Relaxation Volume By Size: [-7.355209507527434, -7.02250295450267, -6.929620543032797] [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: [1.92100858 1.92100858] Fitting Results: (array([ 1.92100858e+00, -1.01192286e-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: [1.77970917 1.77982637] Fitting Results: (array([ 1.77998736, -0.03477299]), 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: [-7.35520951 -7.02250295] Fitting Results: (array([ -6.56548846, -98.71513112]), 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: [1.92100858 1.92100858] Fitting Results: (array([ 1.92100858e+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: [1.77982637 1.7799299 ] Fitting Results: (array([ 1.78010599, -0.06039878]), 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: [-7.02250295 -6.92962054] Fitting Results: (array([ -6.77164731, -54.18481969]), 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: [1.92100858 1.92100858 1.92100858] Fitting Results: (array([ 1.92100858e+00, -1.02622650e-09]), array([2.01219057e-27]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.77970917 1.77982637 1.7799299 ] Fitting Results: (array([ 1.78004054, -0.04221124]), array([5.4592298e-10]), 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: [-7.35520951 -7.02250295 -6.92962054] Fitting Results: (array([ -6.65790897, -85.78958513]), array([0.0016485]), 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: [1.92100858 1.92100858 1.92100858] Fitting Results: (array([ 1.92100858e+00, -1.32500571e-09, 1.27369989e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.77970917 1.77982637 1.7799299 ] Fitting Results: (array([ 1.78023037, -0.197837 , 0.66343479]), 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: [-7.35520951 -7.02250295 -6.92962054] Fitting Results: (array([ -6.98778159, 184.64355681, -1152.86023551]), 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: [1.92100858 1.92100858 1.92100858] Fitting Results: (array([ 1.92100858e+00, -1.18151053e-09, 2.98587910e-09]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.77970917 1.77982637 1.7799299 ] Fitting Results: (array([ 1.78019624, -0.12309436, 1.55526125]), 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: [-7.35520951 -7.02250295 -6.92962054] Fitting Results: (array([ -6.92847502, 54.76218864, -2702.59997594]), 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: [1.92100858 1.92100858 1.92100858] Fitting Results: (array([ 1.92100858e+00, -1.13414985e-09, 9.67595461e-09]), 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: [1.77970917 1.77982637 1.7799299 ] Fitting Results: (array([ 1.78017402, -0.09842551, 5.03993524]), 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: [-7.35520951 -7.02250295 -6.92962054] Fitting Results: (array([-6.88985766e+00, 1.18947656e+01, -8.75796836e+03]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.921008577519525, 1.9210085775197527], [1.9210085775196277], [1.9210085775199912], [1.9210085775199262], [1.921008577519884]] Formation Energy Fits By Size: [[1.7799873559704416, 1.7801059939017905], [1.780040541066988], [1.7802303723782038], [1.780196243318417], [1.7801740202385732]] Relaxation Volume Fits By Size: [[-6.565488458589534, -6.771647307776952], [-6.657908970083827], [-6.987781585150853], [-6.92847502434462], [-6.889857657081664]] [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" 1.9210085775197527 "source-unit" "eV" "source-std-uncert-value" 8.213778482968337e-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" 2.948686092261886 "source-unit" "angstrom" } "host-b" { "source-value" 2.948686092261886 "source-unit" "angstrom" } "host-c" { "source-value" 4.698304777598749 "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" 5.246503410915817 "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" 2.948686092261886 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.948686092261886 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.698304777598749 "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" 1.7801059939017905 "source-unit" "eV" "source-std-uncert-value" 0.00014905241055289777 } "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" 2.948686092261886 "source-unit" "angstrom" } "host-b" { "source-value" 2.948686092261886 "source-unit" "angstrom" } "host-c" { "source-value" 4.698304777598749 "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" 5.246503410915817 "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" 2.948686092261886 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.948686092261886 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.698304777598749 "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" -6.771647307776952 "source-unit" "angstrom^3" "source-std-uncert-value" 0.2452106773681681 } "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" 2.948686092261886 "source-unit" "angstrom" } "host-b" { "source-value" 2.948686092261886 "source-unit" "angstrom" } "host-c" { "source-value" 4.698304777598749 "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" ] } } ]