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_JeongParkDo_2018_PdCo__MO_101997554790_002 [2.50016216872027, 4.082747725049898] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.50081084 0. 0. ] [-6.25040542 10.82601976 0. ] [ 0. 0. 20.41373863]] Unrelaxed Cell Vector: [12.50081084360135, -6.250405421800675, 10.826019758462749, 0.0, 0.0, 20.41373862524949] Unrelaxed Cell Energy: -1102.2951957172916 Energy of Unrelaxed Cell With Vacancy: -1102.2951957172916 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:51 -1096.312315* 0.1721 FIRE: 1 13:31:51 -1096.317692* 0.1609 FIRE: 2 13:31:51 -1096.327001* 0.1390 FIRE: 3 13:31:51 -1096.337790* 0.1077 FIRE: 4 13:31:51 -1096.347336* 0.0692 FIRE: 5 13:31:51 -1096.353478* 0.0286 FIRE: 6 13:31:51 -1096.355394* 0.0240 FIRE: 7 13:31:51 -1096.355479* 0.0235 FIRE: 8 13:31:51 -1096.355642* 0.0227 FIRE: 9 13:31:51 -1096.355867* 0.0214 FIRE: 10 13:31:51 -1096.356135* 0.0199 FIRE: 11 13:31:51 -1096.356422* 0.0180 FIRE: 12 13:31:51 -1096.356705* 0.0159 FIRE: 13 13:31:51 -1096.356965* 0.0136 FIRE: 14 13:31:51 -1096.357205* 0.0111 FIRE: 15 13:31:51 -1096.357405* 0.0086 FIRE: 16 13:31:51 -1096.357554* 0.0103 FIRE: 17 13:31:51 -1096.357663* 0.0114 FIRE: 18 13:31:51 -1096.357763* 0.0120 FIRE: 19 13:31:51 -1096.357884* 0.0125 FIRE: 20 13:31:51 -1096.358033* 0.0113 FIRE: 21 13:31:51 -1096.358178* 0.0081 FIRE: 22 13:31:51 -1096.358250* 0.0048 FIRE: 23 13:31:51 -1096.358256* 0.0046 FIRE: 24 13:31:51 -1096.358266* 0.0044 FIRE: 25 13:31:51 -1096.358279* 0.0040 FIRE: 26 13:31:51 -1096.358295* 0.0036 FIRE: 27 13:31:51 -1096.358310* 0.0031 FIRE: 28 13:31:51 -1096.358324* 0.0025 FIRE: 29 13:31:51 -1096.358335* 0.0018 FIRE: 30 13:31:51 -1096.358342* 0.0012 FIRE: 31 13:31:51 -1096.358346* 0.0013 FIRE: 32 13:31:51 -1096.358345* 0.0016 FIRE: 33 13:31:51 -1096.358345* 0.0016 FIRE: 34 13:31:51 -1096.358345* 0.0016 FIRE: 35 13:31:51 -1096.358346* 0.0015 FIRE: 36 13:31:51 -1096.358346* 0.0014 FIRE: 37 13:31:51 -1096.358347* 0.0013 FIRE: 38 13:31:51 -1096.358348* 0.0012 FIRE: 39 13:31:51 -1096.358349* 0.0010 FIRE: 40 13:31:51 -1096.358350* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.515180 Iterations: 193 Function evaluations: 414 Current VFE: 1.5151797508799518 Energy of Supercell: -1102.2951957172916 Unrelaxed Cell Volume: 2762.6734173241102 Current Relaxed Cell Volume: 2758.2571404046093 Current Relaxation Volume: 4.416276919500888 Current Cell: [[ 1.25049010e+01 0.00000000e+00 0.00000000e+00] [-6.25245032e+00 1.08295618e+01 0.00000000e+00] [ 1.08848198e-04 8.75344284e-06 2.03677759e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:54 -1096.370835* 0.0061 FIRE: 1 13:31:55 -1096.370838* 0.0057 FIRE: 2 13:31:55 -1096.370843* 0.0048 FIRE: 3 13:31:55 -1096.370848* 0.0036 FIRE: 4 13:31:55 -1096.370852* 0.0022 FIRE: 5 13:31:55 -1096.370855* 0.0011 FIRE: 6 13:31:55 -1096.370856* 0.0012 FIRE: 7 13:31:55 -1096.370856* 0.0012 FIRE: 8 13:31:55 -1096.370856* 0.0012 FIRE: 9 13:31:55 -1096.370856* 0.0011 FIRE: 10 13:31:55 -1096.370856* 0.0010 FIRE: 11 13:31:55 -1096.370856* 0.0010 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.515158 Iterations: 290 Function evaluations: 540 Current VFE: 1.5151583854519686 Energy of Supercell: -1102.2951957172916 Unrelaxed Cell Volume: 2762.6734173241102 Current Relaxed Cell Volume: 2758.2487785375047 Current Relaxation Volume: 4.424638786605556 Current Cell: [[ 1.25049059e+01 0.00000000e+00 0.00000000e+00] [-6.25245289e+00 1.08295661e+01 0.00000000e+00] [ 7.23211296e-07 1.12766430e-05 2.03676981e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:59 -1096.370857* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.515158 Iterations: 211 Function evaluations: 421 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:03 -1096.370857* 0.0009 FIRE: 1 13:32:03 -1096.370857* 0.0009 FIRE: 2 13:32:03 -1096.370857* 0.0008 FIRE: 3 13:32:03 -1096.370857* 0.0006 FIRE: 4 13:32:03 -1096.370857* 0.0005 FIRE: 5 13:32:03 -1096.370857* 0.0003 FIRE: 6 13:32:03 -1096.370857* 0.0004 FIRE: 7 13:32:03 -1096.370857* 0.0004 FIRE: 8 13:32:03 -1096.370857* 0.0004 FIRE: 9 13:32:03 -1096.370858* 0.0003 FIRE: 10 13:32:03 -1096.370858* 0.0003 FIRE: 11 13:32:03 -1096.370858* 0.0003 FIRE: 12 13:32:03 -1096.370858* 0.0003 FIRE: 13 13:32:03 -1096.370858* 0.0002 FIRE: 14 13:32:03 -1096.370858* 0.0002 FIRE: 15 13:32:03 -1096.370858* 0.0002 FIRE: 16 13:32:03 -1096.370858* 0.0001 FIRE: 17 13:32:03 -1096.370858* 0.0001 FIRE: 18 13:32:03 -1096.370858* 0.0001 FIRE: 19 13:32:03 -1096.370858* 0.0001 FIRE: 20 13:32:03 -1096.370858* 0.0001 Optimization terminated successfully. Current function value: 1.515157 Iterations: 208 Function evaluations: 464 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.5151573308635307 Vacancy Formation Energy (unrelaxed): 1.5736998674515235 Unrelaxed Cell Volume: 2762.6734173241102 Relaxed Cell Volume: 2758.2487785375047 Relaxation Volume: 4.424638786605556 Relaxed Cell Vector: [12.504908482507403, -6.252453829711228, 10.829568531130855, 7.401110255233064e-07, 1.1130603104985685e-05, 20.367692896839902] Unrelaxed Cell Vector: [12.50081084360135, -6.250405421800675, 10.826019758462749, 0.0, 0.0, 20.41373862524949] Relaxed Cell: [[ 1.25049085e+01 0.00000000e+00 0.00000000e+00] [-6.25245383e+00 1.08295685e+01 0.00000000e+00] [ 7.40111026e-07 1.11306031e-05 2.03676929e+01]] Unrelaxed Cell: [[12.50081084 0. 0. ] [-6.25040542 10.82601976 0. ] [ 0. 0. 20.41373863]] Supercell Size: 6 Unrelaxed Cell: [[15.00097301 0. 0. ] [-7.50048651 12.99122371 0. ] [ 0. 0. 24.49648635]] Unrelaxed Cell Vector: [15.000973012321621, -7.500486506160811, 12.991223710155298, 0.0, 0.0, 24.496486350299385] Unrelaxed Cell Energy: -1904.766098199415 Energy of Unrelaxed Cell With Vacancy: -1904.766098199415 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:07 -1898.783218* 0.1721 FIRE: 1 13:32:07 -1898.788597* 0.1609 FIRE: 2 13:32:07 -1898.797933* 0.1391 FIRE: 3 13:32:07 -1898.808809* 0.1080 FIRE: 4 13:32:07 -1898.818548* 0.0698 FIRE: 5 13:32:07 -1898.825037* 0.0307 FIRE: 6 13:32:07 -1898.827486* 0.0243 FIRE: 7 13:32:07 -1898.826794* 0.0508 FIRE: 8 13:32:07 -1898.826951* 0.0496 FIRE: 9 13:32:07 -1898.827251* 0.0474 FIRE: 10 13:32:07 -1898.827666* 0.0442 FIRE: 11 13:32:07 -1898.828160* 0.0399 FIRE: 12 13:32:07 -1898.828689* 0.0349 FIRE: 13 13:32:07 -1898.829208* 0.0291 FIRE: 14 13:32:07 -1898.829674* 0.0227 FIRE: 15 13:32:07 -1898.830085* 0.0152 FIRE: 16 13:32:07 -1898.830377* 0.0069 FIRE: 17 13:32:07 -1898.830501* 0.0063 FIRE: 18 13:32:07 -1898.830464* 0.0123 FIRE: 19 13:32:07 -1898.830472* 0.0121 FIRE: 20 13:32:07 -1898.830488* 0.0118 FIRE: 21 13:32:07 -1898.830510* 0.0114 FIRE: 22 13:32:07 -1898.830539* 0.0109 FIRE: 23 13:32:07 -1898.830572* 0.0103 FIRE: 24 13:32:07 -1898.830608* 0.0095 FIRE: 25 13:32:07 -1898.830646* 0.0087 FIRE: 26 13:32:07 -1898.830688* 0.0076 FIRE: 27 13:32:07 -1898.830733* 0.0064 FIRE: 28 13:32:07 -1898.830777* 0.0049 FIRE: 29 13:32:07 -1898.830818* 0.0034 FIRE: 30 13:32:07 -1898.830854* 0.0030 FIRE: 31 13:32:07 -1898.830884* 0.0037 FIRE: 32 13:32:07 -1898.830912* 0.0042 FIRE: 33 13:32:07 -1898.830942* 0.0051 FIRE: 34 13:32:07 -1898.830981* 0.0056 FIRE: 35 13:32:07 -1898.831028* 0.0054 FIRE: 36 13:32:07 -1898.831078* 0.0043 FIRE: 37 13:32:07 -1898.831116* 0.0024 FIRE: 38 13:32:07 -1898.831127* 0.0018 FIRE: 39 13:32:07 -1898.831128* 0.0017 FIRE: 40 13:32:07 -1898.831129* 0.0015 FIRE: 41 13:32:07 -1898.831131* 0.0013 FIRE: 42 13:32:07 -1898.831133* 0.0010 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509078 Iterations: 195 Function evaluations: 419 Current VFE: 1.509078187176783 Energy of Supercell: -1904.766098199415 Unrelaxed Cell Volume: 4773.899665136067 Current Relaxed Cell Volume: 4769.46795888621 Current Relaxation Volume: 4.431706249856688 Current Cell: [[ 1.50092165e+01 0.00000000e+00 0.00000000e+00] [-7.50460835e+00 1.29983629e+01 0.00000000e+00] [ 1.10342675e-04 1.80149381e-05 2.44468695e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:13 -1898.847839* 0.0060 FIRE: 1 13:32:13 -1898.847842* 0.0055 FIRE: 2 13:32:13 -1898.847847* 0.0047 FIRE: 3 13:32:13 -1898.847853* 0.0035 FIRE: 4 13:32:13 -1898.847857* 0.0022 FIRE: 5 13:32:13 -1898.847860* 0.0012 FIRE: 6 13:32:13 -1898.847861* 0.0014 FIRE: 7 13:32:13 -1898.847861* 0.0013 FIRE: 8 13:32:13 -1898.847861* 0.0013 FIRE: 9 13:32:13 -1898.847861* 0.0012 FIRE: 10 13:32:13 -1898.847862* 0.0010 FIRE: 11 13:32:13 -1898.847862* 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509055 Iterations: 237 Function evaluations: 473 Current VFE: 1.509055337042355 Energy of Supercell: -1904.766098199415 Unrelaxed Cell Volume: 4773.899665136067 Current Relaxed Cell Volume: 4769.461359986613 Current Relaxation Volume: 4.438305149453299 Current Cell: [[ 1.50092229e+01 0.00000000e+00 0.00000000e+00] [-7.50461186e+00 1.29983679e+01 0.00000000e+00] [ 4.22555392e-06 3.02418404e-05 2.44468158e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:19 -1898.847862* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.509055 Iterations: 208 Function evaluations: 433 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:26 -1898.847862* 0.0009 FIRE: 1 13:32:26 -1898.847862* 0.0008 FIRE: 2 13:32:26 -1898.847863* 0.0008 FIRE: 3 13:32:26 -1898.847863* 0.0007 FIRE: 4 13:32:26 -1898.847863* 0.0006 FIRE: 5 13:32:26 -1898.847863* 0.0004 FIRE: 6 13:32:26 -1898.847864* 0.0005 FIRE: 7 13:32:26 -1898.847864* 0.0005 FIRE: 8 13:32:26 -1898.847864* 0.0005 FIRE: 9 13:32:26 -1898.847864* 0.0003 FIRE: 10 13:32:26 -1898.847864* 0.0003 FIRE: 11 13:32:26 -1898.847864* 0.0003 FIRE: 12 13:32:26 -1898.847864* 0.0003 FIRE: 13 13:32:26 -1898.847864* 0.0002 FIRE: 14 13:32:26 -1898.847864* 0.0002 FIRE: 15 13:32:26 -1898.847864* 0.0002 FIRE: 16 13:32:26 -1898.847864* 0.0001 FIRE: 17 13:32:26 -1898.847864* 0.0001 FIRE: 18 13:32:26 -1898.847864* 0.0001 FIRE: 19 13:32:26 -1898.847864* 0.0001 FIRE: 20 13:32:26 -1898.847864* 0.0001 Optimization terminated successfully. Current function value: 1.509053 Iterations: 246 Function evaluations: 535 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.5090530888758167 Vacancy Formation Energy (unrelaxed): 1.5736998674519782 Unrelaxed Cell Volume: 4773.899665136067 Relaxed Cell Volume: 4769.461359986613 Relaxation Volume: 4.438305149453299 Relaxed Cell Vector: [15.009225060024846, -7.504612632299667, 12.998370245078132, 6.958672464623945e-06, 8.420371323139587e-07, 24.44680931506074] Unrelaxed Cell Vector: [15.000973012321621, -7.500486506160811, 12.991223710155298, 0.0, 0.0, 24.496486350299385] Relaxed Cell: [[ 1.50092251e+01 0.00000000e+00 0.00000000e+00] [-7.50461263e+00 1.29983702e+01 0.00000000e+00] [ 6.95867246e-06 8.42037132e-07 2.44468093e+01]] Unrelaxed Cell: [[15.00097301 0. 0. ] [-7.50048651 12.99122371 0. ] [ 0. 0. 24.49648635]] Supercell Size: 7 Unrelaxed Cell: [[17.50113518 0. 0. ] [-8.75056759 15.15642766 0. ] [ 0. 0. 28.57923408]] Unrelaxed Cell Vector: [17.501135181041892, -8.750567590520946, 15.156427661847847, 0.0, 0.0, 28.579234075349284] Unrelaxed Cell Energy: -3024.6980170481006 Energy of Unrelaxed Cell With Vacancy: -3024.6980170481006 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:33 -3018.715136* 0.1721 FIRE: 1 13:32:33 -3018.720516* 0.1609 FIRE: 2 13:32:33 -3018.729853* 0.1391 FIRE: 3 13:32:33 -3018.740733* 0.1080 FIRE: 4 13:32:33 -3018.750489* 0.0698 FIRE: 5 13:32:33 -3018.757032* 0.0308 FIRE: 6 13:32:33 -3018.759609* 0.0243 FIRE: 7 13:32:33 -3018.759151* 0.0505 FIRE: 8 13:32:33 -3018.759318* 0.0494 FIRE: 9 13:32:33 -3018.759638* 0.0471 FIRE: 10 13:32:33 -3018.760083* 0.0438 FIRE: 11 13:32:33 -3018.760614* 0.0395 FIRE: 12 13:32:33 -3018.761186* 0.0344 FIRE: 13 13:32:33 -3018.761750* 0.0285 FIRE: 14 13:32:33 -3018.762263* 0.0220 FIRE: 15 13:32:33 -3018.762724* 0.0144 FIRE: 16 13:32:33 -3018.763065* 0.0069 FIRE: 17 13:32:33 -3018.763227* 0.0066 FIRE: 18 13:32:33 -3018.763208* 0.0125 FIRE: 19 13:32:33 -3018.763216* 0.0123 FIRE: 20 13:32:33 -3018.763231* 0.0120 FIRE: 21 13:32:33 -3018.763252* 0.0116 FIRE: 22 13:32:33 -3018.763280* 0.0110 FIRE: 23 13:32:33 -3018.763312* 0.0103 FIRE: 24 13:32:33 -3018.763346* 0.0096 FIRE: 25 13:32:33 -3018.763383* 0.0087 FIRE: 26 13:32:33 -3018.763423* 0.0077 FIRE: 27 13:32:33 -3018.763466* 0.0064 FIRE: 28 13:32:33 -3018.763509* 0.0050 FIRE: 29 13:32:33 -3018.763550* 0.0033 FIRE: 30 13:32:33 -3018.763586* 0.0029 FIRE: 31 13:32:33 -3018.763617* 0.0034 FIRE: 32 13:32:33 -3018.763647* 0.0039 FIRE: 33 13:32:33 -3018.763680* 0.0046 FIRE: 34 13:32:33 -3018.763721* 0.0054 FIRE: 35 13:32:33 -3018.763772* 0.0054 FIRE: 36 13:32:33 -3018.763827* 0.0046 FIRE: 37 13:32:33 -3018.763875* 0.0031 FIRE: 38 13:32:33 -3018.763905* 0.0024 FIRE: 39 13:32:33 -3018.763915* 0.0026 FIRE: 40 13:32:33 -3018.763917* 0.0025 FIRE: 41 13:32:34 -3018.763921* 0.0022 FIRE: 42 13:32:34 -3018.763925* 0.0018 FIRE: 43 13:32:34 -3018.763929* 0.0013 FIRE: 44 13:32:34 -3018.763933* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.500690 Iterations: 227 Function evaluations: 454 Current VFE: 1.5006896604963913 Energy of Supercell: -3024.6980170481006 Unrelaxed Cell Volume: 7580.775857137366 Current Relaxed Cell Volume: 7576.322145000102 Current Relaxation Volume: 4.4537121372641195 Current Cell: [[ 1.75127461e+01 0.00000000e+00 0.00000000e+00] [-8.75637291e+00 1.51664832e+01 0.00000000e+00] [ 6.47206525e-05 7.15429462e-05 2.85245823e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:42 -3018.788147* 0.0054 FIRE: 1 13:32:42 -3018.788149* 0.0050 FIRE: 2 13:32:42 -3018.788154* 0.0042 FIRE: 3 13:32:42 -3018.788160* 0.0031 FIRE: 4 13:32:42 -3018.788165* 0.0020 FIRE: 5 13:32:42 -3018.788168* 0.0012 FIRE: 6 13:32:42 -3018.788170* 0.0013 FIRE: 7 13:32:42 -3018.788171* 0.0018 FIRE: 8 13:32:42 -3018.788172* 0.0021 FIRE: 9 13:32:42 -3018.788172* 0.0020 FIRE: 10 13:32:42 -3018.788172* 0.0019 FIRE: 11 13:32:42 -3018.788173* 0.0018 FIRE: 12 13:32:42 -3018.788173* 0.0015 FIRE: 13 13:32:42 -3018.788174* 0.0013 FIRE: 14 13:32:42 -3018.788174* 0.0010 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.500662 Iterations: 288 Function evaluations: 539 Current VFE: 1.5006622074611187 Energy of Supercell: -3024.6980170481006 Unrelaxed Cell Volume: 7580.775857137366 Current Relaxed Cell Volume: 7576.317902841637 Current Relaxation Volume: 4.457954295728996 Current Cell: [[ 1.75127553e+01 0.00000000e+00 0.00000000e+00] [-8.75637856e+00 1.51664903e+01 0.00000000e+00] [ 6.50226694e-05 4.32890716e-07 2.85245379e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:52 -3018.788174* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.500662 Iterations: 207 Function evaluations: 425 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:00 -3018.788174* 0.0010 FIRE: 1 13:33:00 -3018.788174* 0.0009 FIRE: 2 13:33:00 -3018.788174* 0.0007 FIRE: 3 13:33:00 -3018.788175* 0.0005 FIRE: 4 13:33:00 -3018.788175* 0.0004 FIRE: 5 13:33:00 -3018.788175* 0.0002 FIRE: 6 13:33:00 -3018.788176* 0.0003 FIRE: 7 13:33:00 -3018.788176* 0.0005 FIRE: 8 13:33:00 -3018.788176* 0.0005 FIRE: 9 13:33:00 -3018.788176* 0.0005 FIRE: 10 13:33:00 -3018.788176* 0.0004 FIRE: 11 13:33:00 -3018.788176* 0.0002 FIRE: 12 13:33:00 -3018.788177* 0.0001 FIRE: 13 13:33:00 -3018.788177* 0.0003 FIRE: 14 13:33:00 -3018.788177* 0.0003 FIRE: 15 13:33:00 -3018.788177* 0.0002 FIRE: 16 13:33:00 -3018.788177* 0.0002 FIRE: 17 13:33:00 -3018.788177* 0.0001 FIRE: 18 13:33:00 -3018.788177* 0.0001 FIRE: 19 13:33:00 -3018.788177* 0.0000 FIRE: 20 13:33:00 -3018.788177* 0.0001 Optimization terminated successfully. Current function value: 1.500660 Iterations: 246 Function evaluations: 532 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.5006596664848075 Vacancy Formation Energy (unrelaxed): 1.5736998674519782 Unrelaxed Cell Volume: 7580.775857137366 Relaxed Cell Volume: 7576.317902841637 Relaxation Volume: 4.457954295728996 Relaxed Cell Vector: [17.51275491560737, -8.756377314998446, 15.16649064728277, 3.5706166316361113e-07, 6.154053115298621e-07, 28.524540268836667] Unrelaxed Cell Vector: [17.501135181041892, -8.750567590520946, 15.156427661847847, 0.0, 0.0, 28.579234075349284] Relaxed Cell: [[ 1.75127549e+01 0.00000000e+00 0.00000000e+00] [-8.75637731e+00 1.51664906e+01 0.00000000e+00] [ 3.57061663e-07 6.15405312e-07 2.85245403e+01]] Unrelaxed Cell: [[17.50113518 0. 0. ] [-8.75056759 15.15642766 0. ] [ 0. 0. 28.57923408]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.5736998674515235, 1.5736998674519782, 1.5736998674519782] Formation Energy By Size: [1.5151573308635307, 1.5090530888758167, 1.5006596664848075] Relaxation Volume By Size: [4.424638786605556, 4.438305149453299, 4.457954295728996] [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: [1.57369987 1.57369987] Fitting Results: (array([ 1.57369987e+00, -1.35003796e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.51515733 1.50905309] Fitting Results: (array([1.50066814, 1.81114872]), 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: [4.42463879 4.43830515] Fitting Results: (array([ 4.45707763, -4.05485491]), 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: [1.57369987 1.57369987] Fitting Results: (array([ 1.57369987e+00, -1.83187328e-13]), 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: [1.50905309 1.50065967] Fitting Results: (array([1.48638424, 4.89647148]), 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: [4.43830515 4.4579543 ] Fitting Results: (array([ 4.49137332, -11.46272401]), 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: [1.57369987 1.57369987 1.57369987] Fitting Results: (array([ 1.57369987e+00, -9.58896551e-11]), array([1.51749265e-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: [1.51515733 1.50905309 1.50065967] Fitting Results: (array([1.4942647 , 2.70670682]), array([7.91367022e-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: [4.42463879 4.43830515 4.4579543 ] Fitting Results: (array([ 4.4724523 , -6.20509257]), array([4.56208467e-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: [1.57369987 1.57369987 1.57369987] Fitting Results: (array([ 1.57369987e+00, 7.24611328e-10, -3.49780710e-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: [1.51515733 1.50905309 1.50065967] Fitting Results: (array([ 1.47140918, 21.44391079, -79.87696042]), 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: [4.42463879 4.43830515 4.4579543 ] Fitting Results: (array([ 4.52732848, -51.19317488, 191.78481895]), 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: [1.57369987 1.57369987 1.57369987] Fitting Results: (array([ 1.57369987e+00, 3.30547977e-10, -8.19975664e-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: [1.51515733 1.50905309 1.50065967] Fitting Results: (array([ 1.47551829, 12.44496314, -187.25207502]), 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: [4.42463879 4.43830515 4.4579543 ] Fitting Results: (array([ 4.51746249, -29.58667488, 449.59278767]), 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: [1.57369987 1.57369987 1.57369987] Fitting Results: (array([ 1.57369987e+00, 2.00487140e-10, -2.65718974e-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: [1.51515733 1.50905309 1.50065967] Fitting Results: (array([ 1.47819393, 9.4748551 , -606.8037308 ]), 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: [4.42463879 4.43830515 4.4579543 ] Fitting Results: (array([ 4.51103828, -22.45543666, 1456.93755792]), 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: [[1.5736998674526033, 1.5736998674519787], [1.5736998674523235], [1.573699867451322], [1.5736998674515024], [1.57369986745162]] Formation Energy Fits By Size: [[1.5006681410904954, 1.4863842394260836], [1.4942647026586142], [1.4714091812295225], [1.4755182897443873], [1.478193928838692]] Relaxation Volume Fits By Size: [[4.457077625892509, 4.4913733161664], [4.47245230056525], [4.527328475324513], [4.517462493589374], [4.511038276185836]] [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" 1.5736998674519787 "source-unit" "eV" "source-std-uncert-value" 2.54097631113845e-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" 2.50016216872027 "source-unit" "angstrom" } "host-b" { "source-value" 2.50016216872027 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747725049898 "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" 4.409180782869183 "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" 2.50016216872027 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.50016216872027 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.082747725049898 "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" 1.4863842394260836 "source-unit" "eV" "source-std-uncert-value" 0.01497505841213823 } "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" 2.50016216872027 "source-unit" "angstrom" } "host-b" { "source-value" 2.50016216872027 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747725049898 "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" 4.409180782869183 "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" 2.50016216872027 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.50016216872027 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.082747725049898 "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" 4.4913733161664 "source-unit" "angstrom^3" "source-std-uncert-value" 0.035960569791878484 } "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" 2.50016216872027 "source-unit" "angstrom" } "host-b" { "source-value" 2.50016216872027 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747725049898 "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" ] } } ]