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: Be hcp MEAM_LAMMPS_WeiZhouLi_2019_BeO__MO_344044439515_002 [2.2832966228452283, 3.7286077715939037] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[11.41648311 0. 0. ] [-5.70824156 9.8869644 0. ] [ 0. 0. 18.64303886]] Unrelaxed Cell Vector: [11.416483114226141, -5.7082415571130705, 9.886964398795918, 0.0, 0.0, 18.643038857969515] Unrelaxed Cell Energy: -853.4983869649138 Energy of Unrelaxed Cell With Vacancy: -853.4983869649138 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:00 -847.888931* 0.4677 FIRE: 1 13:54:00 -847.929792* 0.4237 FIRE: 2 13:54:00 -847.995758* 0.3401 FIRE: 3 13:54:00 -848.061776* 0.2262 FIRE: 4 13:54:00 -848.103816* 0.1016 FIRE: 5 13:54:00 -848.109907* 0.1019 FIRE: 6 13:54:00 -848.110483* 0.0995 FIRE: 7 13:54:00 -848.111576* 0.0949 FIRE: 8 13:54:00 -848.113072* 0.0881 FIRE: 9 13:54:00 -848.114819* 0.0793 FIRE: 10 13:54:01 -848.116641* 0.0688 FIRE: 11 13:54:01 -848.118359* 0.0568 FIRE: 12 13:54:01 -848.119814* 0.0436 FIRE: 13 13:54:01 -848.120975* 0.0282 FIRE: 14 13:54:01 -848.121637* 0.0150 FIRE: 15 13:54:01 -848.121722* 0.0212 FIRE: 16 13:54:01 -848.121741* 0.0210 FIRE: 17 13:54:01 -848.121777* 0.0205 FIRE: 18 13:54:01 -848.121831* 0.0198 FIRE: 19 13:54:01 -848.121898* 0.0188 FIRE: 20 13:54:01 -848.121976* 0.0176 FIRE: 21 13:54:01 -848.122062* 0.0164 FIRE: 22 13:54:01 -848.122152* 0.0150 FIRE: 23 13:54:01 -848.122252* 0.0134 FIRE: 24 13:54:01 -848.122356* 0.0114 FIRE: 25 13:54:01 -848.122458* 0.0090 FIRE: 26 13:54:01 -848.122549* 0.0065 FIRE: 27 13:54:01 -848.122618* 0.0057 FIRE: 28 13:54:01 -848.122659* 0.0071 FIRE: 29 13:54:01 -848.122677* 0.0079 FIRE: 30 13:54:01 -848.122679* 0.0078 FIRE: 31 13:54:01 -848.122684* 0.0076 FIRE: 32 13:54:01 -848.122690* 0.0074 FIRE: 33 13:54:01 -848.122698* 0.0071 FIRE: 34 13:54:01 -848.122707* 0.0067 FIRE: 35 13:54:01 -848.122718* 0.0063 FIRE: 36 13:54:01 -848.122728* 0.0058 FIRE: 37 13:54:01 -848.122741* 0.0052 FIRE: 38 13:54:01 -848.122754* 0.0045 FIRE: 39 13:54:01 -848.122768* 0.0036 FIRE: 40 13:54:01 -848.122781* 0.0028 FIRE: 41 13:54:01 -848.122793* 0.0025 FIRE: 42 13:54:01 -848.122803* 0.0024 FIRE: 43 13:54:01 -848.122811* 0.0027 FIRE: 44 13:54:01 -848.122820* 0.0027 FIRE: 45 13:54:01 -848.122829* 0.0027 FIRE: 46 13:54:02 -848.122841* 0.0026 FIRE: 47 13:54:02 -848.122854* 0.0024 FIRE: 48 13:54:02 -848.122864* 0.0017 FIRE: 49 13:54:02 -848.122868* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.828046 Iterations: 369 Function evaluations: 673 Current VFE: 1.8280458978889556 Energy of Supercell: -853.4983869649138 Unrelaxed Cell Volume: 2104.321118881682 Current Relaxed Cell Volume: 2103.0210291250346 Current Relaxation Volume: 1.3000897566475942 Current Cell: [[ 1.14544077e+01 0.00000000e+00 0.00000000e+00] [-5.72720384e+00 9.91980777e+00 0.00000000e+00] [ 6.13132882e-05 4.43897203e-05 1.85083509e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:23 -848.256348* 0.0119 FIRE: 1 13:54:23 -848.256366* 0.0114 FIRE: 2 13:54:23 -848.256398* 0.0103 FIRE: 3 13:54:23 -848.256440* 0.0088 FIRE: 4 13:54:23 -848.256483* 0.0070 FIRE: 5 13:54:23 -848.256522* 0.0049 FIRE: 6 13:54:23 -848.256551* 0.0030 FIRE: 7 13:54:23 -848.256571* 0.0022 FIRE: 8 13:54:23 -848.256580* 0.0025 FIRE: 9 13:54:24 -848.256580* 0.0026 FIRE: 10 13:54:24 -848.256581* 0.0025 FIRE: 11 13:54:24 -848.256582* 0.0024 FIRE: 12 13:54:24 -848.256584* 0.0022 FIRE: 13 13:54:24 -848.256585* 0.0020 FIRE: 14 13:54:24 -848.256587* 0.0017 FIRE: 15 13:54:24 -848.256590* 0.0015 FIRE: 16 13:54:24 -848.256591* 0.0013 FIRE: 17 13:54:24 -848.256593* 0.0010 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.827800 Iterations: 169 Function evaluations: 375 Current VFE: 1.82779974252162 Energy of Supercell: -853.4983869649138 Unrelaxed Cell Volume: 2104.321118881682 Current Relaxed Cell Volume: 2103.0215645572207 Current Relaxation Volume: 1.2995543244614964 Current Cell: [[ 1.14544856e+01 0.00000000e+00 0.00000000e+00] [-5.72724274e+00 9.91987565e+00 0.00000000e+00] [ 6.12174930e-05 4.52924161e-05 1.85081029e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:35 -848.256594* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.827800 Iterations: 238 Function evaluations: 470 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:51 -848.256594* 0.0010 FIRE: 1 13:54:51 -848.256594* 0.0009 FIRE: 2 13:54:51 -848.256594* 0.0008 FIRE: 3 13:54:51 -848.256595* 0.0007 FIRE: 4 13:54:51 -848.256595* 0.0006 FIRE: 5 13:54:51 -848.256596* 0.0004 FIRE: 6 13:54:51 -848.256596* 0.0002 FIRE: 7 13:54:51 -848.256597* 0.0002 FIRE: 8 13:54:51 -848.256597* 0.0002 FIRE: 9 13:54:51 -848.256597* 0.0003 FIRE: 10 13:54:51 -848.256597* 0.0003 FIRE: 11 13:54:51 -848.256597* 0.0003 FIRE: 12 13:54:51 -848.256597* 0.0003 FIRE: 13 13:54:52 -848.256597* 0.0003 FIRE: 14 13:54:52 -848.256597* 0.0002 FIRE: 15 13:54:52 -848.256597* 0.0002 FIRE: 16 13:54:52 -848.256597* 0.0002 FIRE: 17 13:54:52 -848.256597* 0.0002 FIRE: 18 13:54:52 -848.256597* 0.0001 FIRE: 19 13:54:52 -848.256597* 0.0001 FIRE: 20 13:54:52 -848.256597* 0.0001 Optimization terminated successfully. Current function value: 1.827796 Iterations: 376 Function evaluations: 730 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.8277963366008407 Vacancy Formation Energy (unrelaxed): 2.195462505382011 Unrelaxed Cell Volume: 2104.321118881682 Relaxed Cell Volume: 2103.0215645572207 Relaxation Volume: 1.2995543244614964 Relaxed Cell Vector: [11.45447926464857, -5.727239744618638, 9.919870525473868, 7.069485285071483e-07, -5.069220983519493e-07, 18.508111047167713] Unrelaxed Cell Vector: [11.416483114226141, -5.7082415571130705, 9.886964398795918, 0.0, 0.0, 18.643038857969515] Relaxed Cell: [[ 1.14544793e+01 0.00000000e+00 0.00000000e+00] [-5.72723974e+00 9.91987053e+00 0.00000000e+00] [ 7.06948529e-07 -5.06922098e-07 1.85081110e+01]] Unrelaxed Cell: [[11.41648311 0. 0. ] [-5.70824156 9.8869644 0. ] [ 0. 0. 18.64303886]] Supercell Size: 6 Unrelaxed Cell: [[13.69977974 0. 0. ] [-6.84988987 11.86435728 0. ] [ 0. 0. 22.37164663]] Unrelaxed Cell Vector: [13.69977973707137, -6.849889868535685, 11.864357278555103, 0.0, 0.0, 22.37164662956342] Unrelaxed Cell Energy: -1474.8452126753216 Energy of Unrelaxed Cell With Vacancy: -1474.8452126753216 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:55:12 -1469.235757* 0.4677 FIRE: 1 13:55:12 -1469.276617* 0.4237 FIRE: 2 13:55:12 -1469.342575* 0.3401 FIRE: 3 13:55:12 -1469.408584* 0.2261 FIRE: 4 13:55:12 -1469.450626* 0.1012 FIRE: 5 13:55:12 -1469.456722* 0.0995 FIRE: 6 13:55:12 -1469.457290* 0.0971 FIRE: 7 13:55:12 -1469.458366* 0.0923 FIRE: 8 13:55:12 -1469.459837* 0.0854 FIRE: 9 13:55:13 -1469.461549* 0.0764 FIRE: 10 13:55:13 -1469.463326* 0.0657 FIRE: 11 13:55:13 -1469.464994* 0.0536 FIRE: 12 13:55:13 -1469.466400* 0.0405 FIRE: 13 13:55:13 -1469.467521* 0.0255 FIRE: 14 13:55:13 -1469.468178* 0.0142 FIRE: 15 13:55:13 -1469.468331* 0.0204 FIRE: 16 13:55:13 -1469.468354* 0.0201 FIRE: 17 13:55:13 -1469.468399* 0.0197 FIRE: 18 13:55:13 -1469.468464* 0.0190 FIRE: 19 13:55:13 -1469.468547* 0.0180 FIRE: 20 13:55:13 -1469.468643* 0.0169 FIRE: 21 13:55:13 -1469.468749* 0.0156 FIRE: 22 13:55:13 -1469.468860* 0.0141 FIRE: 23 13:55:13 -1469.468984* 0.0125 FIRE: 24 13:55:13 -1469.469117* 0.0106 FIRE: 25 13:55:13 -1469.469249* 0.0085 FIRE: 26 13:55:13 -1469.469372* 0.0075 FIRE: 27 13:55:13 -1469.469474* 0.0089 FIRE: 28 13:55:13 -1469.469550* 0.0106 FIRE: 29 13:55:13 -1469.469604* 0.0115 FIRE: 30 13:55:13 -1469.469645* 0.0113 FIRE: 31 13:55:13 -1469.469687* 0.0097 FIRE: 32 13:55:13 -1469.469732* 0.0078 FIRE: 33 13:55:14 -1469.469766* 0.0063 FIRE: 34 13:55:14 -1469.469761* 0.0040 FIRE: 35 13:55:14 -1469.469764* 0.0040 FIRE: 36 13:55:14 -1469.469768* 0.0039 FIRE: 37 13:55:14 -1469.469775* 0.0038 FIRE: 38 13:55:14 -1469.469784* 0.0036 FIRE: 39 13:55:14 -1469.469794* 0.0034 FIRE: 40 13:55:14 -1469.469805* 0.0032 FIRE: 41 13:55:14 -1469.469817* 0.0029 FIRE: 42 13:55:14 -1469.469829* 0.0026 FIRE: 43 13:55:14 -1469.469841* 0.0021 FIRE: 44 13:55:14 -1469.469853* 0.0018 FIRE: 45 13:55:14 -1469.469863* 0.0013 FIRE: 46 13:55:14 -1469.469870* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.729880 Iterations: 207 Function evaluations: 431 Current VFE: 1.729879693804378 Energy of Supercell: -1474.8452126753216 Unrelaxed Cell Volume: 3636.26689342755 Current Relaxed Cell Volume: 3635.064830923025 Current Relaxation Volume: 1.202062504524747 Current Cell: [[ 1.37466523e+01 0.00000000e+00 0.00000000e+00] [-6.87332633e+00 1.19049502e+01 0.00000000e+00] [ 9.72684538e-05 -1.52446622e-05 2.22119982e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:55:33 -1469.701339* 0.0126 FIRE: 1 13:55:33 -1469.701358* 0.0120 FIRE: 2 13:55:33 -1469.701392* 0.0107 FIRE: 3 13:55:33 -1469.701435* 0.0090 FIRE: 4 13:55:33 -1469.701478* 0.0069 FIRE: 5 13:55:33 -1469.701516* 0.0047 FIRE: 6 13:55:33 -1469.701545* 0.0032 FIRE: 7 13:55:33 -1469.701564* 0.0028 FIRE: 8 13:55:33 -1469.701575* 0.0026 FIRE: 9 13:55:33 -1469.701578* 0.0028 FIRE: 10 13:55:34 -1469.701579* 0.0028 FIRE: 11 13:55:34 -1469.701580* 0.0027 FIRE: 12 13:55:34 -1469.701582* 0.0025 FIRE: 13 13:55:34 -1469.701585* 0.0023 FIRE: 14 13:55:34 -1469.701587* 0.0020 FIRE: 15 13:55:34 -1469.701590* 0.0017 FIRE: 16 13:55:34 -1469.701592* 0.0013 FIRE: 17 13:55:34 -1469.701595* 0.0009 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.729624 Iterations: 271 Function evaluations: 532 Current VFE: 1.7296242016461747 Energy of Supercell: -1474.8452126753216 Unrelaxed Cell Volume: 3636.26689342755 Current Relaxed Cell Volume: 3635.0650177473235 Current Relaxation Volume: 1.2018756802262942 Current Cell: [[ 1.37467062e+01 0.00000000e+00 0.00000000e+00] [-6.87335267e+00 1.19049971e+01 0.00000000e+00] [ 2.66583909e-06 -2.28939630e-05 2.22118247e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:55:57 -1469.701595* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.729624 Iterations: 209 Function evaluations: 420 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:56:16 -1469.701595* 0.0009 FIRE: 1 13:56:16 -1469.701595* 0.0009 FIRE: 2 13:56:16 -1469.701596* 0.0008 FIRE: 3 13:56:16 -1469.701597* 0.0007 FIRE: 4 13:56:16 -1469.701598* 0.0005 FIRE: 5 13:56:16 -1469.701599* 0.0004 FIRE: 6 13:56:16 -1469.701600* 0.0003 FIRE: 7 13:56:16 -1469.701600* 0.0003 FIRE: 8 13:56:16 -1469.701601* 0.0003 FIRE: 9 13:56:16 -1469.701602* 0.0004 FIRE: 10 13:56:16 -1469.701602* 0.0005 FIRE: 11 13:56:16 -1469.701602* 0.0005 FIRE: 12 13:56:16 -1469.701603* 0.0003 FIRE: 13 13:56:16 -1469.701603* 0.0002 FIRE: 14 13:56:16 -1469.701603* 0.0002 FIRE: 15 13:56:16 -1469.701603* 0.0002 FIRE: 16 13:56:16 -1469.701603* 0.0001 FIRE: 17 13:56:16 -1469.701603* 0.0001 FIRE: 18 13:56:16 -1469.701603* 0.0001 FIRE: 19 13:56:16 -1469.701603* 0.0001 FIRE: 20 13:56:16 -1469.701603* 0.0001 Optimization terminated successfully. Current function value: 1.729616 Iterations: 273 Function evaluations: 570 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.729616248377397 Vacancy Formation Energy (unrelaxed): 2.195462505377918 Unrelaxed Cell Volume: 3636.26689342755 Relaxed Cell Volume: 3635.0650177473235 Relaxation Volume: 1.2018756802262942 Relaxed Cell Vector: [13.746703313897303, -6.873351665616353, 11.904994407983748, 4.518078926921986e-06, -2.4994243931618864e-07, 22.211825186146186] Unrelaxed Cell Vector: [13.69977973707137, -6.849889868535685, 11.864357278555103, 0.0, 0.0, 22.37164662956342] Relaxed Cell: [[ 1.37467033e+01 0.00000000e+00 0.00000000e+00] [-6.87335167e+00 1.19049944e+01 0.00000000e+00] [ 4.51807893e-06 -2.49942439e-07 2.22118252e+01]] Unrelaxed Cell: [[13.69977974 0. 0. ] [-6.84988987 11.86435728 0. ] [ 0. 0. 22.37164663]] Supercell Size: 7 Unrelaxed Cell: [[15.98307636 0. 0. ] [-7.99153818 13.84175016 0. ] [ 0. 0. 26.1002544 ]] Unrelaxed Cell Vector: [15.983076359916598, -7.991538179958299, 13.841750158314287, 0.0, 0.0, 26.100254401157322] Unrelaxed Cell Energy: -2341.9995738316966 Energy of Unrelaxed Cell With Vacancy: -2341.9995738316966 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:56:43 -2336.390118* 0.4677 FIRE: 1 13:56:43 -2336.430978* 0.4237 FIRE: 2 13:56:43 -2336.496937* 0.3401 FIRE: 3 13:56:43 -2336.562948* 0.2261 FIRE: 4 13:56:43 -2336.605003* 0.1012 FIRE: 5 13:56:44 -2336.611145* 0.0988 FIRE: 6 13:56:44 -2336.611716* 0.0964 FIRE: 7 13:56:44 -2336.612798* 0.0916 FIRE: 8 13:56:44 -2336.614277* 0.0846 FIRE: 9 13:56:44 -2336.615997* 0.0756 FIRE: 10 13:56:44 -2336.617783* 0.0648 FIRE: 11 13:56:44 -2336.619457* 0.0527 FIRE: 12 13:56:44 -2336.620866* 0.0395 FIRE: 13 13:56:44 -2336.621984* 0.0244 FIRE: 14 13:56:44 -2336.622629* 0.0141 FIRE: 15 13:56:44 -2336.622761* 0.0204 FIRE: 16 13:56:44 -2336.622784* 0.0202 FIRE: 17 13:56:44 -2336.622830* 0.0197 FIRE: 18 13:56:44 -2336.622895* 0.0190 FIRE: 19 13:56:44 -2336.622978* 0.0180 FIRE: 20 13:56:45 -2336.623076* 0.0169 FIRE: 21 13:56:45 -2336.623183* 0.0156 FIRE: 22 13:56:45 -2336.623297* 0.0141 FIRE: 23 13:56:45 -2336.623425* 0.0122 FIRE: 24 13:56:45 -2336.623562* 0.0104 FIRE: 25 13:56:45 -2336.623702* 0.0082 FIRE: 26 13:56:45 -2336.623836* 0.0074 FIRE: 27 13:56:45 -2336.623952* 0.0089 FIRE: 28 13:56:45 -2336.624047* 0.0109 FIRE: 29 13:56:45 -2336.624123* 0.0121 FIRE: 30 13:56:45 -2336.624190* 0.0122 FIRE: 31 13:56:45 -2336.624258* 0.0110 FIRE: 32 13:56:45 -2336.624329* 0.0081 FIRE: 33 13:56:45 -2336.624386* 0.0061 FIRE: 34 13:56:45 -2336.624395* 0.0032 FIRE: 35 13:56:46 -2336.624397* 0.0031 FIRE: 36 13:56:46 -2336.624401* 0.0030 FIRE: 37 13:56:46 -2336.624406* 0.0028 FIRE: 38 13:56:46 -2336.624412* 0.0025 FIRE: 39 13:56:46 -2336.624419* 0.0023 FIRE: 40 13:56:46 -2336.624426* 0.0022 FIRE: 41 13:56:46 -2336.624434* 0.0020 FIRE: 42 13:56:46 -2336.624442* 0.0019 FIRE: 43 13:56:46 -2336.624450* 0.0016 FIRE: 44 13:56:46 -2336.624458* 0.0013 FIRE: 45 13:56:46 -2336.624465* 0.0010 FIRE: 46 13:56:46 -2336.624470* 0.0008 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.592794 Iterations: 222 Function evaluations: 448 Current VFE: 1.592793916181563 Energy of Supercell: -2341.9995738316966 Unrelaxed Cell Volume: 5774.2571502113415 Current Relaxed Cell Volume: 5773.1837648471765 Current Relaxation Volume: 1.0733853641650057 Current Cell: [[ 1.60385599e+01 0.00000000e+00 0.00000000e+00] [-8.01928011e+00 1.38898006e+01 0.00000000e+00] [ 8.40759433e-05 1.80754135e-05 2.59151662e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:57:18 -2336.992786* 0.0123 FIRE: 1 13:57:18 -2336.992805* 0.0117 FIRE: 2 13:57:18 -2336.992839* 0.0105 FIRE: 3 13:57:18 -2336.992881* 0.0088 FIRE: 4 13:57:18 -2336.992925* 0.0068 FIRE: 5 13:57:19 -2336.992962* 0.0046 FIRE: 6 13:57:19 -2336.992990* 0.0031 FIRE: 7 13:57:19 -2336.993009* 0.0027 FIRE: 8 13:57:19 -2336.993019* 0.0026 FIRE: 9 13:57:19 -2336.993023* 0.0028 FIRE: 10 13:57:19 -2336.993023* 0.0028 FIRE: 11 13:57:19 -2336.993025* 0.0026 FIRE: 12 13:57:19 -2336.993027* 0.0025 FIRE: 13 13:57:19 -2336.993029* 0.0022 FIRE: 14 13:57:19 -2336.993032* 0.0020 FIRE: 15 13:57:19 -2336.993035* 0.0017 FIRE: 16 13:57:19 -2336.993038* 0.0013 FIRE: 17 13:57:19 -2336.993040* 0.0009 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.592540 Iterations: 304 Function evaluations: 570 Current VFE: 1.5925396703200931 Energy of Supercell: -2341.9995738316966 Unrelaxed Cell Volume: 5774.2571502113415 Current Relaxed Cell Volume: 5773.185180989878 Current Relaxation Volume: 1.0719692214634051 Current Cell: [[ 1.60386001e+01 0.00000000e+00 0.00000000e+00] [-8.01930032e+00 1.38898357e+01 0.00000000e+00] [ 3.64407262e-06 2.66734414e-05 2.59150422e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:00 -2336.993041* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.592540 Iterations: 192 Function evaluations: 412 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:30 -2336.993041* 0.0009 FIRE: 1 13:58:30 -2336.993041* 0.0009 FIRE: 2 13:58:30 -2336.993042* 0.0008 FIRE: 3 13:58:30 -2336.993043* 0.0007 FIRE: 4 13:58:30 -2336.993044* 0.0005 FIRE: 5 13:58:30 -2336.993045* 0.0004 FIRE: 6 13:58:30 -2336.993047* 0.0004 FIRE: 7 13:58:30 -2336.993048* 0.0003 FIRE: 8 13:58:30 -2336.993049* 0.0003 FIRE: 9 13:58:30 -2336.993050* 0.0004 FIRE: 10 13:58:30 -2336.993051* 0.0005 FIRE: 11 13:58:30 -2336.993052* 0.0005 FIRE: 12 13:58:30 -2336.993053* 0.0004 FIRE: 13 13:58:31 -2336.993053* 0.0002 FIRE: 14 13:58:31 -2336.993053* 0.0002 FIRE: 15 13:58:31 -2336.993053* 0.0002 FIRE: 16 13:58:31 -2336.993053* 0.0001 FIRE: 17 13:58:31 -2336.993053* 0.0001 FIRE: 18 13:58:31 -2336.993053* 0.0001 FIRE: 19 13:58:31 -2336.993053* 0.0001 FIRE: 20 13:58:31 -2336.993053* 0.0001 Optimization terminated successfully. Current function value: 1.592527 Iterations: 257 Function evaluations: 557 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.5925271205805984 Vacancy Formation Energy (unrelaxed): 2.195462505386786 Unrelaxed Cell Volume: 5774.2571502113415 Relaxed Cell Volume: 5773.185180989878 Relaxation Volume: 1.0719692214634051 Relaxed Cell Vector: [16.038599094690397, -8.019299108711508, 13.889834568420635, 2.543462084971168e-06, -2.9386581680266334e-07, 25.91503961357742] Unrelaxed Cell Vector: [15.983076359916598, -7.991538179958299, 13.841750158314287, 0.0, 0.0, 26.100254401157322] Relaxed Cell: [[ 1.60385991e+01 0.00000000e+00 0.00000000e+00] [-8.01929911e+00 1.38898346e+01 0.00000000e+00] [ 2.54346208e-06 -2.93865817e-07 2.59150396e+01]] Unrelaxed Cell: [[15.98307636 0. 0. ] [-7.99153818 13.84175016 0. ] [ 0. 0. 26.1002544 ]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.195462505382011, 2.195462505377918, 2.195462505386786] Formation Energy By Size: [1.8277963366008407, 1.729616248377397, 1.5925271205805984] Relaxation Volume By Size: [1.2995543244614964, 1.2018756802262942, 1.0719692214634051] [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: [2.19546251 2.19546251] Fitting Results: (array([2.19546251e+00, 1.21438197e-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: [1.82779634 1.72961625] Fitting Results: (array([ 1.59475349, 29.13035585]), 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: [1.29955432 1.20187568] Fitting Results: (array([ 1.06770172, 28.98157576]), 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: [2.19546251 2.19546251] Fitting Results: (array([ 2.19546251e+00, -5.17325714e-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: [1.72961625 1.59252712] Fitting Results: (array([ 1.35936766, 79.97369528]), 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: [1.20187568 1.07196922] Fitting Results: (array([ 0.85102595, 75.78354108]), 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: [2.19546251 2.19546251 2.19546251] Fitting Results: (array([ 2.19546251e+00, -6.39641947e-10]), array([3.39185949e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.82779634 1.72961625 1.59252712] Fitting Results: (array([ 1.48923059, 43.88834655]), array([0.00214904]), 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: [1.29955432 1.20187568 1.07196922] Fitting Results: (array([ 0.9705665 , 42.56650108]), array([0.00182098]), 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: [2.19546251 2.19546251 2.19546251] Fitting Results: (array([ 2.19546251e+00, -3.94309779e-08, 1.65368003e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.82779634 1.72961625 1.59252712] Fitting Results: (array([ 1.11259219e+00, 3.52660587e+02, -1.31630034e+03]), 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: [1.29955432 1.20187568 1.07196922] Fitting Results: (array([ 6.23865876e-01, 3.26795426e+02, -1.21167185e+03]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.19546251 2.19546251 2.19546251] Fitting Results: (array([ 2.19546251e+00, -2.08005994e-08, 3.87664999e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.82779634 1.72961625 1.59252712] Fitting Results: (array([ 1.18030660e+00, 2.04366037e+02, -3.08574550e+03]), 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: [1.29955432 1.20187568 1.07196922] Fitting Results: (array([ 6.86197882e-01, 1.90288334e+02, -2.84046948e+03]), 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: [2.19546251 2.19546251 2.19546251] Fitting Results: (array([ 2.19546251e+00, -1.46516319e-08, 1.25625613e-06]), 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: [1.82779634 1.72961625 1.59252712] Fitting Results: (array([ 1.22439872e+00, 1.55421333e+02, -9.99957880e+03]), 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: [1.29955432 1.20187568 1.07196922] Fitting Results: (array([ 7.26785262e-01, 1.45234087e+02, -9.20474433e+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: [[2.195462505372296, 2.195462505401868], [2.1954625053855534], [2.19546250543287], [2.195462505424363], [2.1954625054188246]] Formation Energy Fits By Size: [[1.5947534898287108, 1.3593676591309258], [1.489230593492491], [1.1125921914638928], [1.1803065977880838], [1.2243987195106372]] Relaxation Volume Fits By Size: [[1.067701718364753, 0.8510259530162869], [0.9705664988927154], [0.6238658764412828], [0.6861978816087839], [0.7267852618761124]] [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" 2.195462505401868 "source-unit" "eV" "source-std-uncert-value" 1.2549739494754343e-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" 2.2832966228452283 "source-unit" "angstrom" } "host-b" { "source-value" 2.2832966228452283 "source-unit" "angstrom" } "host-c" { "source-value" 3.728607771593903 "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" [ "Be" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.4139935478596484 "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" 2.2832966228452283 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.2832966228452283 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.728607771593903 "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" [ "Be" ] } } { "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" 1.3593676591309258 "source-unit" "eV" "source-std-uncert-value" 0.2467754679861409 } "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" 2.2832966228452283 "source-unit" "angstrom" } "host-b" { "source-value" 2.2832966228452283 "source-unit" "angstrom" } "host-c" { "source-value" 3.728607771593903 "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" [ "Be" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.4139935478596484 "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" 2.2832966228452283 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.2832966228452283 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.728607771593903 "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" [ "Be" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.8510259530162869 "source-unit" "angstrom^3" "source-std-uncert-value" 0.22716445954010128 } "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" 2.2832966228452283 "source-unit" "angstrom" } "host-b" { "source-value" 2.2832966228452283 "source-unit" "angstrom" } "host-c" { "source-value" 3.728607771593903 "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" [ "Be" ] } } ]