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: Co hcp MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_694335101831_002 [2.50016216016375, 4.082747711077159] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.5008108 0. 0. ] [-6.2504054 10.82601972 0. ] [ 0. 0. 20.41373856]] Unrelaxed Cell Vector: [12.50081080081875, -6.250405400409375, 10.826019721411928, 0.0, 0.0, 20.413738555385798] Unrelaxed Cell Energy: -1102.2951958076467 Energy of Unrelaxed Cell With Vacancy: -1102.2951958076467 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:50 -1096.312779* 0.1817 FIRE: 1 13:31:50 -1096.318543* 0.1719 FIRE: 2 13:31:50 -1096.328557* 0.1500 FIRE: 3 13:31:50 -1096.340123* 0.1151 FIRE: 4 13:31:50 -1096.350151* 0.0702 FIRE: 5 13:31:50 -1096.356261* 0.0324 FIRE: 6 13:31:50 -1096.357774* 0.0268 FIRE: 7 13:31:50 -1096.357873* 0.0262 FIRE: 8 13:31:50 -1096.358061* 0.0249 FIRE: 9 13:31:50 -1096.358322* 0.0230 FIRE: 10 13:31:50 -1096.358631* 0.0207 FIRE: 11 13:31:50 -1096.358963* 0.0188 FIRE: 12 13:31:50 -1096.359289* 0.0167 FIRE: 13 13:31:50 -1096.359585* 0.0144 FIRE: 14 13:31:50 -1096.359856* 0.0118 FIRE: 15 13:31:50 -1096.360074* 0.0090 FIRE: 16 13:31:50 -1096.360225* 0.0099 FIRE: 17 13:31:50 -1096.360323* 0.0133 FIRE: 18 13:31:50 -1096.360406* 0.0164 FIRE: 19 13:31:50 -1096.360516* 0.0175 FIRE: 20 13:31:50 -1096.360670* 0.0163 FIRE: 21 13:31:50 -1096.360837* 0.0122 FIRE: 22 13:31:50 -1096.360938* 0.0055 FIRE: 23 13:31:50 -1096.360900* 0.0050 FIRE: 24 13:31:50 -1096.360908* 0.0047 FIRE: 25 13:31:50 -1096.360923* 0.0042 FIRE: 26 13:31:50 -1096.360943* 0.0034 FIRE: 27 13:31:50 -1096.360964* 0.0027 FIRE: 28 13:31:50 -1096.360983* 0.0023 FIRE: 29 13:31:50 -1096.360998* 0.0020 FIRE: 30 13:31:50 -1096.361008* 0.0020 FIRE: 31 13:31:50 -1096.361015* 0.0024 FIRE: 32 13:31:50 -1096.361020* 0.0029 FIRE: 33 13:31:50 -1096.361024* 0.0030 FIRE: 34 13:31:50 -1096.361030* 0.0026 FIRE: 35 13:31:50 -1096.361038* 0.0018 FIRE: 36 13:31:50 -1096.361043* 0.0014 FIRE: 37 13:31:50 -1096.361042* 0.0014 FIRE: 38 13:31:50 -1096.361042* 0.0013 FIRE: 39 13:31:50 -1096.361044* 0.0012 FIRE: 40 13:31:50 -1096.361045* 0.0011 FIRE: 41 13:31:50 -1096.361046* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.512120 Iterations: 194 Function evaluations: 419 Current VFE: 1.5121203253356725 Energy of Supercell: -1102.2951958076467 Unrelaxed Cell Volume: 2762.6733889593065 Current Relaxed Cell Volume: 2758.256000874285 Current Relaxation Volume: 4.417388085021685 Current Cell: [[ 1.25051316e+01 0.00000000e+00 0.00000000e+00] [-6.25256572e+00 1.08297617e+01 0.00000000e+00] [ 2.71690618e-05 1.21096060e-04 2.03670161e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:55 -1096.373895* 0.0068 FIRE: 1 13:31:56 -1096.373898* 0.0063 FIRE: 2 13:31:56 -1096.373904* 0.0053 FIRE: 3 13:31:56 -1096.373912* 0.0040 FIRE: 4 13:31:56 -1096.373918* 0.0026 FIRE: 5 13:31:56 -1096.373922* 0.0014 FIRE: 6 13:31:56 -1096.373924* 0.0017 FIRE: 7 13:31:56 -1096.373925* 0.0020 FIRE: 8 13:31:56 -1096.373925* 0.0019 FIRE: 9 13:31:56 -1096.373925* 0.0018 FIRE: 10 13:31:56 -1096.373925* 0.0017 FIRE: 11 13:31:56 -1096.373926* 0.0016 FIRE: 12 13:31:56 -1096.373926* 0.0015 FIRE: 13 13:31:56 -1096.373927* 0.0013 FIRE: 14 13:31:56 -1096.373927* 0.0011 FIRE: 15 13:31:56 -1096.373927* 0.0009 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.512088 Iterations: 289 Function evaluations: 530 Current VFE: 1.512087792340708 Energy of Supercell: -1102.2951958076467 Unrelaxed Cell Volume: 2762.6733889593065 Current Relaxed Cell Volume: 2758.2473591964936 Current Relaxation Volume: 4.426029762812959 Current Cell: [[ 1.25051429e+01 0.00000000e+00 0.00000000e+00] [-6.25257128e+00 1.08297713e+01 0.00000000e+00] [ 4.37752318e-05 7.41433278e-06 2.03669157e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:01 -1096.373927* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.512088 Iterations: 227 Function evaluations: 452 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:06 -1096.373927* 0.0009 FIRE: 1 13:32:06 -1096.373927* 0.0008 FIRE: 2 13:32:06 -1096.373927* 0.0007 FIRE: 3 13:32:06 -1096.373928* 0.0006 FIRE: 4 13:32:06 -1096.373928* 0.0005 FIRE: 5 13:32:06 -1096.373928* 0.0003 FIRE: 6 13:32:06 -1096.373928* 0.0002 FIRE: 7 13:32:06 -1096.373928* 0.0003 FIRE: 8 13:32:06 -1096.373928* 0.0003 FIRE: 9 13:32:06 -1096.373928* 0.0002 FIRE: 10 13:32:06 -1096.373928* 0.0002 FIRE: 11 13:32:06 -1096.373928* 0.0002 FIRE: 12 13:32:06 -1096.373928* 0.0001 FIRE: 13 13:32:06 -1096.373928* 0.0001 FIRE: 14 13:32:06 -1096.373928* 0.0001 FIRE: 15 13:32:06 -1096.373928* 0.0001 FIRE: 16 13:32:06 -1096.373928* 0.0001 FIRE: 17 13:32:06 -1096.373928* 0.0001 FIRE: 18 13:32:06 -1096.373928* 0.0000 FIRE: 19 13:32:06 -1096.373928* 0.0000 FIRE: 20 13:32:06 -1096.373928* 0.0000 Optimization terminated successfully. Current function value: 1.512087 Iterations: 258 Function evaluations: 551 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.512086709200048 Vacancy Formation Energy (unrelaxed): 1.5732357142239835 Unrelaxed Cell Volume: 2762.6733889593065 Relaxed Cell Volume: 2758.2473591964936 Relaxation Volume: 4.426029762812959 Relaxed Cell Vector: [12.50514458117545, -6.252571849793894, 10.829773016382195, -2.2334643378179488e-08, 8.582285076027161e-06, 20.36691225819642] Unrelaxed Cell Vector: [12.50081080081875, -6.250405400409375, 10.826019721411928, 0.0, 0.0, 20.413738555385798] Relaxed Cell: [[ 1.25051446e+01 0.00000000e+00 0.00000000e+00] [-6.25257185e+00 1.08297730e+01 0.00000000e+00] [-2.23346434e-08 8.58228508e-06 2.03669123e+01]] Unrelaxed Cell: [[12.5008108 0. 0. ] [-6.2504054 10.82601972 0. ] [ 0. 0. 20.41373856]] Supercell Size: 6 Unrelaxed Cell: [[15.00097296 0. 0. ] [-7.50048648 12.99122367 0. ] [ 0. 0. 24.49648627]] Unrelaxed Cell Vector: [15.000972960982498, -7.500486480491249, 12.991223665694314, 0.0, 0.0, 24.496486266462956] Unrelaxed Cell Energy: -1904.766098355542 Energy of Unrelaxed Cell With Vacancy: -1904.766098355542 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:12 -1898.783682* 0.1817 FIRE: 1 13:32:12 -1898.789448* 0.1719 FIRE: 2 13:32:12 -1898.799489* 0.1500 FIRE: 3 13:32:12 -1898.811141* 0.1152 FIRE: 4 13:32:12 -1898.821361* 0.0702 FIRE: 5 13:32:12 -1898.827816* 0.0326 FIRE: 6 13:32:12 -1898.829856* 0.0260 FIRE: 7 13:32:12 -1898.829969* 0.0254 FIRE: 8 13:32:12 -1898.830185* 0.0241 FIRE: 9 13:32:12 -1898.830486* 0.0224 FIRE: 10 13:32:12 -1898.830845* 0.0208 FIRE: 11 13:32:13 -1898.831233* 0.0189 FIRE: 12 13:32:13 -1898.831619* 0.0168 FIRE: 13 13:32:13 -1898.831975* 0.0145 FIRE: 14 13:32:13 -1898.832307* 0.0119 FIRE: 15 13:32:13 -1898.832579* 0.0090 FIRE: 16 13:32:13 -1898.832768* 0.0094 FIRE: 17 13:32:13 -1898.832878* 0.0133 FIRE: 18 13:32:13 -1898.832946* 0.0162 FIRE: 19 13:32:13 -1898.833023* 0.0171 FIRE: 20 13:32:13 -1898.833141* 0.0155 FIRE: 21 13:32:13 -1898.833292* 0.0111 FIRE: 22 13:32:13 -1898.833423* 0.0084 FIRE: 23 13:32:13 -1898.833473* 0.0089 FIRE: 24 13:32:13 -1898.833487* 0.0086 FIRE: 25 13:32:13 -1898.833512* 0.0081 FIRE: 26 13:32:13 -1898.833547* 0.0072 FIRE: 27 13:32:13 -1898.833586* 0.0062 FIRE: 28 13:32:13 -1898.833626* 0.0050 FIRE: 29 13:32:13 -1898.833663* 0.0038 FIRE: 30 13:32:13 -1898.833694* 0.0025 FIRE: 31 13:32:13 -1898.833720* 0.0026 FIRE: 32 13:32:13 -1898.833739* 0.0025 FIRE: 33 13:32:13 -1898.833748* 0.0020 FIRE: 34 13:32:13 -1898.833747* 0.0019 FIRE: 35 13:32:13 -1898.833747* 0.0019 FIRE: 36 13:32:13 -1898.833748* 0.0018 FIRE: 37 13:32:13 -1898.833749* 0.0017 FIRE: 38 13:32:13 -1898.833751* 0.0015 FIRE: 39 13:32:13 -1898.833752* 0.0013 FIRE: 40 13:32:13 -1898.833754* 0.0011 FIRE: 41 13:32:13 -1898.833755* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.506098 Iterations: 208 Function evaluations: 426 Current VFE: 1.5060983955609117 Energy of Supercell: -1904.766098355542 Unrelaxed Cell Volume: 4773.899616121677 Current Relaxed Cell Volume: 4769.464210898658 Current Relaxation Volume: 4.435405223019188 Current Cell: [[ 1.50093724e+01 0.00000000e+00 0.00000000e+00] [-7.50468681e+00 1.29984974e+01 0.00000000e+00] [ 1.16345019e-04 8.68556147e-06 2.44463435e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:19 -1898.850819* 0.0059 FIRE: 1 13:32:19 -1898.850822* 0.0054 FIRE: 2 13:32:19 -1898.850827* 0.0046 FIRE: 3 13:32:19 -1898.850834* 0.0035 FIRE: 4 13:32:19 -1898.850839* 0.0023 FIRE: 5 13:32:19 -1898.850843* 0.0014 FIRE: 6 13:32:19 -1898.850845* 0.0014 FIRE: 7 13:32:19 -1898.850845* 0.0018 FIRE: 8 13:32:19 -1898.850845* 0.0017 FIRE: 9 13:32:19 -1898.850845* 0.0017 FIRE: 10 13:32:19 -1898.850846* 0.0015 FIRE: 11 13:32:20 -1898.850846* 0.0013 FIRE: 12 13:32:20 -1898.850846* 0.0011 FIRE: 13 13:32:20 -1898.850847* 0.0010 FIRE: 14 13:32:20 -1898.850847* 0.0009 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.506071 Iterations: 223 Function evaluations: 454 Current VFE: 1.5060705432065333 Energy of Supercell: -1904.766098355542 Unrelaxed Cell Volume: 4773.899616121677 Current Relaxed Cell Volume: 4769.459246156218 Current Relaxation Volume: 4.4403699654594675 Current Cell: [[ 1.50093855e+01 0.00000000e+00 0.00000000e+00] [-7.50469286e+00 1.29985093e+01 0.00000000e+00] [ 1.77979057e-06 1.68034793e-05 2.44462743e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:26 -1898.850847* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.506071 Iterations: 216 Function evaluations: 435 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:33 -1898.850847* 0.0009 FIRE: 1 13:32:33 -1898.850847* 0.0009 FIRE: 2 13:32:33 -1898.850847* 0.0008 FIRE: 3 13:32:33 -1898.850847* 0.0007 FIRE: 4 13:32:33 -1898.850848* 0.0005 FIRE: 5 13:32:33 -1898.850848* 0.0003 FIRE: 6 13:32:33 -1898.850848* 0.0003 FIRE: 7 13:32:33 -1898.850848* 0.0003 FIRE: 8 13:32:33 -1898.850848* 0.0003 FIRE: 9 13:32:33 -1898.850848* 0.0003 FIRE: 10 13:32:33 -1898.850848* 0.0003 FIRE: 11 13:32:33 -1898.850848* 0.0002 FIRE: 12 13:32:33 -1898.850848* 0.0002 FIRE: 13 13:32:33 -1898.850848* 0.0002 FIRE: 14 13:32:33 -1898.850848* 0.0002 FIRE: 15 13:32:33 -1898.850848* 0.0001 FIRE: 16 13:32:33 -1898.850848* 0.0001 FIRE: 17 13:32:33 -1898.850848* 0.0001 FIRE: 18 13:32:33 -1898.850848* 0.0000 FIRE: 19 13:32:33 -1898.850848* 0.0001 FIRE: 20 13:32:33 -1898.850848* 0.0000 Optimization terminated successfully. Current function value: 1.506069 Iterations: 258 Function evaluations: 539 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.5060692940853642 Vacancy Formation Energy (unrelaxed): 1.5732357142242108 Unrelaxed Cell Volume: 4773.899616121677 Relaxed Cell Volume: 4769.459246156218 Relaxation Volume: 4.4403699654594675 Relaxed Cell Vector: [15.009386674456557, -7.504693165504273, 12.998510387562956, 2.506464108744183e-06, 3.8674370988800265e-07, 24.446271851085303] Unrelaxed Cell Vector: [15.000972960982498, -7.500486480491249, 12.991223665694314, 0.0, 0.0, 24.496486266462956] Relaxed Cell: [[ 1.50093867e+01 0.00000000e+00 0.00000000e+00] [-7.50469317e+00 1.29985104e+01 0.00000000e+00] [ 2.50646411e-06 3.86743710e-07 2.44462719e+01]] Unrelaxed Cell: [[15.00097296 0. 0. ] [-7.50048648 12.99122367 0. ] [ 0. 0. 24.49648627]] Supercell Size: 7 Unrelaxed Cell: [[17.50113512 0. 0. ] [-8.75056756 15.15642761 0. ] [ 0. 0. 28.57923398]] Unrelaxed Cell Vector: [17.50113512114625, -8.750567560573124, 15.1564276099767, 0.0, 0.0, 28.579233977540113] Unrelaxed Cell Energy: -3024.698017296108 Energy of Unrelaxed Cell With Vacancy: -3024.698017296108 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:41 -3018.715601* 0.1817 FIRE: 1 13:32:41 -3018.721367* 0.1719 FIRE: 2 13:32:41 -3018.731409* 0.1500 FIRE: 3 13:32:41 -3018.743065* 0.1152 FIRE: 4 13:32:41 -3018.753303* 0.0702 FIRE: 5 13:32:41 -3018.759811* 0.0326 FIRE: 6 13:32:41 -3018.761980* 0.0261 FIRE: 7 13:32:41 -3018.762101* 0.0254 FIRE: 8 13:32:41 -3018.762335* 0.0242 FIRE: 9 13:32:41 -3018.762661* 0.0224 FIRE: 10 13:32:41 -3018.763054* 0.0209 FIRE: 11 13:32:41 -3018.763483* 0.0190 FIRE: 12 13:32:41 -3018.763916* 0.0169 FIRE: 13 13:32:41 -3018.764325* 0.0146 FIRE: 14 13:32:41 -3018.764720* 0.0119 FIRE: 15 13:32:41 -3018.765066* 0.0091 FIRE: 16 13:32:41 -3018.765334* 0.0093 FIRE: 17 13:32:41 -3018.765519* 0.0133 FIRE: 18 13:32:41 -3018.765646* 0.0162 FIRE: 19 13:32:41 -3018.765753* 0.0169 FIRE: 20 13:32:41 -3018.765861* 0.0151 FIRE: 21 13:32:41 -3018.765960* 0.0103 FIRE: 22 13:32:41 -3018.766010* 0.0077 FIRE: 23 13:32:41 -3018.766025* 0.0076 FIRE: 24 13:32:41 -3018.766054* 0.0072 FIRE: 25 13:32:41 -3018.766094* 0.0067 FIRE: 26 13:32:41 -3018.766142* 0.0061 FIRE: 27 13:32:41 -3018.766195* 0.0054 FIRE: 28 13:32:41 -3018.766248* 0.0046 FIRE: 29 13:32:41 -3018.766298* 0.0037 FIRE: 30 13:32:41 -3018.766348* 0.0027 FIRE: 31 13:32:41 -3018.766393* 0.0025 FIRE: 32 13:32:41 -3018.766429* 0.0032 FIRE: 33 13:32:41 -3018.766455* 0.0035 FIRE: 34 13:32:41 -3018.766469* 0.0033 FIRE: 35 13:32:41 -3018.766473* 0.0025 FIRE: 36 13:32:41 -3018.766474* 0.0024 FIRE: 37 13:32:41 -3018.766476* 0.0023 FIRE: 38 13:32:41 -3018.766479* 0.0021 FIRE: 39 13:32:41 -3018.766483* 0.0019 FIRE: 40 13:32:41 -3018.766488* 0.0017 FIRE: 41 13:32:41 -3018.766493* 0.0015 FIRE: 42 13:32:41 -3018.766497* 0.0014 FIRE: 43 13:32:42 -3018.766502* 0.0012 FIRE: 44 13:32:42 -3018.766506* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.497769 Iterations: 196 Function evaluations: 419 Current VFE: 1.4977692087463765 Energy of Supercell: -3024.698017296108 Unrelaxed Cell Volume: 7580.775779304344 Current Relaxed Cell Volume: 7576.320256668175 Current Relaxation Volume: 4.4555226361690075 Current Cell: [[ 1.75128599e+01 0.00000000e+00 0.00000000e+00] [-8.75642951e+00 1.51665819e+01 0.00000000e+00] [ 8.98256894e-05 3.73115091e-05 2.85242040e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:51 -3018.791067* 0.0051 FIRE: 1 13:32:51 -3018.791070* 0.0048 FIRE: 2 13:32:51 -3018.791076* 0.0042 FIRE: 3 13:32:51 -3018.791083* 0.0034 FIRE: 4 13:32:51 -3018.791090* 0.0025 FIRE: 5 13:32:51 -3018.791096* 0.0018 FIRE: 6 13:32:51 -3018.791102* 0.0015 FIRE: 7 13:32:51 -3018.791106* 0.0017 FIRE: 8 13:32:51 -3018.791109* 0.0017 FIRE: 9 13:32:51 -3018.791112* 0.0014 FIRE: 10 13:32:51 -3018.791114* 0.0014 FIRE: 11 13:32:51 -3018.791116* 0.0014 FIRE: 12 13:32:51 -3018.791117* 0.0014 FIRE: 13 13:32:52 -3018.791118* 0.0019 FIRE: 14 13:32:52 -3018.791118* 0.0018 FIRE: 15 13:32:52 -3018.791118* 0.0016 FIRE: 16 13:32:52 -3018.791119* 0.0014 FIRE: 17 13:32:52 -3018.791120* 0.0011 FIRE: 18 13:32:52 -3018.791120* 0.0008 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.497716 Iterations: 272 Function evaluations: 521 Current VFE: 1.4977164048359555 Energy of Supercell: -3024.698017296108 Unrelaxed Cell Volume: 7580.775779304344 Current Relaxed Cell Volume: 7576.31618797094 Current Relaxation Volume: 4.459591333404205 Current Cell: [[ 1.75128749e+01 0.00000000e+00 0.00000000e+00] [-8.75643751e+00 1.51665945e+01 0.00000000e+00] [ 2.59297576e-06 4.08543785e-05 2.85241407e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:03 -3018.791120* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.497716 Iterations: 194 Function evaluations: 409 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:11 -3018.791120* 0.0008 FIRE: 1 13:33:11 -3018.791120* 0.0008 FIRE: 2 13:33:11 -3018.791120* 0.0007 FIRE: 3 13:33:11 -3018.791121* 0.0006 FIRE: 4 13:33:11 -3018.791121* 0.0005 FIRE: 5 13:33:11 -3018.791121* 0.0004 FIRE: 6 13:33:11 -3018.791121* 0.0003 FIRE: 7 13:33:11 -3018.791121* 0.0002 FIRE: 8 13:33:11 -3018.791121* 0.0001 FIRE: 9 13:33:11 -3018.791121* 0.0001 FIRE: 10 13:33:11 -3018.791121* 0.0001 FIRE: 11 13:33:11 -3018.791121* 0.0001 FIRE: 12 13:33:11 -3018.791121* 0.0001 FIRE: 13 13:33:11 -3018.791121* 0.0001 FIRE: 14 13:33:11 -3018.791121* 0.0001 FIRE: 15 13:33:11 -3018.791121* 0.0001 FIRE: 16 13:33:11 -3018.791121* 0.0001 FIRE: 17 13:33:11 -3018.791121* 0.0000 FIRE: 18 13:33:11 -3018.791121* 0.0000 FIRE: 19 13:33:12 -3018.791121* 0.0000 FIRE: 20 13:33:12 -3018.791121* 0.0000 Optimization terminated successfully. Current function value: 1.497715 Iterations: 306 Function evaluations: 624 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.4977150705144595 Vacancy Formation Energy (unrelaxed): 1.5732357142246656 Unrelaxed Cell Volume: 7580.775779304344 Relaxed Cell Volume: 7576.31618797094 Relaxation Volume: 4.459591333404205 Relaxed Cell Vector: [17.512873409744266, -8.756436638113716, 15.166592951487761, 4.292159934283337e-06, 1.3364180236267828e-07, 28.524146976022116] Unrelaxed Cell Vector: [17.50113512114625, -8.750567560573124, 15.1564276099767, 0.0, 0.0, 28.579233977540113] Relaxed Cell: [[ 1.75128734e+01 0.00000000e+00 0.00000000e+00] [-8.75643664e+00 1.51665930e+01 0.00000000e+00] [ 4.29215993e-06 1.33641802e-07 2.85241470e+01]] Unrelaxed Cell: [[17.50113512 0. 0. ] [-8.75056756 15.15642761 0. ] [ 0. 0. 28.57923398]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.5732357142239835, 1.5732357142242108, 1.5732357142246656] Formation Energy By Size: [1.512086709200048, 1.5060692940853642, 1.4977150705144595] Relaxation Volume By Size: [4.426029762812959, 4.4403699654594675, 4.459591333404205] [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: [1.57323571 1.57323571] Fitting Results: (array([ 1.57323571e+00, -6.75484841e-11]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.51208671 1.50606929] Fitting Results: (array([1.49780361, 1.7853869 ]), 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: [4.42602976 4.44036997] Fitting Results: (array([ 4.46006805, -4.2547854 ]), 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: [1.57323571 1.57323571] Fitting Results: (array([ 1.57323571e+00, -2.65440849e-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: [1.50606929 1.49771507] Fitting Results: (array([1.48350631, 4.87360406]), 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: [4.44036997 4.45959133] Fitting Results: (array([ 4.49228279, -11.21317093]), 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: [1.57323571 1.57323571 1.57323571] Fitting Results: (array([ 1.57323571e+00, -1.24931062e-10]), array([3.2511607e-26]), 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: [1.51208671 1.50606929 1.49771507] Fitting Results: (array([1.49139417, 2.68178515]), array([7.92852511e-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: [4.42602976 4.44036997 4.45959133] Fitting Results: (array([ 4.47450984, -6.27455417]), array([4.02525795e-05]), 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: [1.57323571 1.57323571 1.57323571] Fitting Results: (array([ 1.57323571e+00, -1.32590900e-09, 5.11978560e-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: [1.51208671 1.50606929 1.49771507] Fitting Results: (array([ 1.46851721, 21.43656684, -79.95189454]), 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: [4.42602976 4.44036997 4.45959133] Fitting Results: (array([ 4.52605632, -48.5329171 , 180.14798741]), 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: [1.57323571 1.57323571 1.57323571] Fitting Results: (array([ 1.57323571e+00, -7.49113359e-10, 1.20020901e-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: [1.51208671 1.50606929 1.49771507] Fitting Results: (array([ 1.47263017, 12.42917711, -187.4277398 ]), 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: [4.42602976 4.44036997 4.45959133] Fitting Results: (array([ 4.51678897, -28.2374239 , 422.31307095]), 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: [1.57323571 1.57323571 1.57323571] Fitting Results: (array([ 1.57323571e+00, -5.58741604e-10, 3.88936307e-08]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.51208671 1.50606929 1.49771507] Fitting Results: (array([ 1.47530832, 9.45628275, -607.37298506]), 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: [4.42602976 4.44036997 4.45959133] Fitting Results: (array([ 4.51075455, -21.53888425, 1368.53568639]), 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: [[1.5732357142245235, 1.5732357142254392], [1.5732357142249345], [1.5732357142263984], [1.5732357142261355], [1.5732357142259645]] Formation Energy Fits By Size: [[1.4978036139827768, 1.4835063123151258], [1.4913941683619816], [1.4685172057280713], [1.4726301690767696], [1.4753083182396378]] Relaxation Volume Fits By Size: [[4.460068046017859, 4.492282793845649], [4.474509839244971], [4.526056319794139], [4.5167889712983715], [4.510754552921219]] [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" 1.5732357142254392 "source-unit" "eV" "source-std-uncert-value" 1.3343214959608113e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.50016216016375 "source-unit" "angstrom" } "host-b" { "source-value" 2.5001621601637494 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747711077159 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.409180783230589 "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" 2.50016216016375 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5001621601637494 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.082747711077159 "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" [ "Co" ] } } { "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" 1.4835063123151258 "source-unit" "eV" "source-std-uncert-value" 0.014989106646444693 } "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" 2.50016216016375 "source-unit" "angstrom" } "host-b" { "source-value" 2.5001621601637494 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747711077159 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.409180783230589 "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" 2.50016216016375 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5001621601637494 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.082747711077159 "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" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.492282793845649 "source-unit" "angstrom^3" "source-std-uncert-value" 0.03377440900507586 } "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" 2.50016216016375 "source-unit" "angstrom" } "host-b" { "source-value" 2.5001621601637494 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747711077159 "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" [ "Co" ] } } ]