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: Fe bcc EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000 [2.85487599670887] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.27437998 0. 0. ] [ 0. 14.27437998 0. ] [ 0. 0. 14.27437998]] Unrelaxed Cell Vector: [14.27437998354435, 0.0, 14.27437998354435, 0.0, 0.0, 14.27437998354435] Unrelaxed Cell Energy: -1003.8495715334858 Energy of Unrelaxed Cell With Vacancy: -1003.8495715334858 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:00 -997.997892* 0.3512 FIRE: 1 15:58:00 -998.008903* 0.3265 FIRE: 2 15:58:00 -998.028046* 0.2800 FIRE: 3 15:58:00 -998.050644* 0.2166 FIRE: 4 15:58:00 -998.071906* 0.1436 FIRE: 5 15:58:00 -998.088514* 0.0885 FIRE: 6 15:58:00 -998.099330* 0.0826 FIRE: 7 15:58:00 -998.104685* 0.0621 FIRE: 8 15:58:00 -998.105355* 0.0752 FIRE: 9 15:58:00 -998.105669* 0.0733 FIRE: 10 15:58:00 -998.106265* 0.0695 FIRE: 11 15:58:00 -998.107088* 0.0641 FIRE: 12 15:58:00 -998.108059* 0.0570 FIRE: 13 15:58:00 -998.109086* 0.0485 FIRE: 14 15:58:00 -998.110077* 0.0389 FIRE: 15 15:58:00 -998.110945* 0.0283 FIRE: 16 15:58:00 -998.111682* 0.0162 FIRE: 17 15:58:00 -998.112164* 0.0086 FIRE: 18 15:58:00 -998.112308* 0.0103 FIRE: 19 15:58:00 -998.112315* 0.0102 FIRE: 20 15:58:00 -998.112329* 0.0099 FIRE: 21 15:58:00 -998.112349* 0.0094 FIRE: 22 15:58:00 -998.112375* 0.0088 FIRE: 23 15:58:00 -998.112404* 0.0081 FIRE: 24 15:58:00 -998.112435* 0.0072 FIRE: 25 15:58:00 -998.112467* 0.0062 FIRE: 26 15:58:00 -998.112502* 0.0051 FIRE: 27 15:58:00 -998.112537* 0.0037 FIRE: 28 15:58:00 -998.112569* 0.0030 FIRE: 29 15:58:00 -998.112594* 0.0025 FIRE: 30 15:58:00 -998.112610* 0.0034 FIRE: 31 15:58:00 -998.112616* 0.0040 FIRE: 32 15:58:00 -998.112616* 0.0040 FIRE: 33 15:58:00 -998.112617* 0.0039 FIRE: 34 15:58:00 -998.112619* 0.0038 FIRE: 35 15:58:00 -998.112621* 0.0037 FIRE: 36 15:58:00 -998.112623* 0.0035 FIRE: 37 15:58:00 -998.112626* 0.0033 FIRE: 38 15:58:00 -998.112629* 0.0030 FIRE: 39 15:58:00 -998.112632* 0.0028 FIRE: 40 15:58:00 -998.112635* 0.0024 FIRE: 41 15:58:00 -998.112639* 0.0020 FIRE: 42 15:58:00 -998.112642* 0.0016 FIRE: 43 15:58:00 -998.112645* 0.0011 FIRE: 44 15:58:00 -998.112647* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720327 Iterations: 498 Function evaluations: 863 Current VFE: 1.7203265582727454 Energy of Supercell: -1003.8495715334858 Unrelaxed Cell Volume: 2908.5180306152847 Current Relaxed Cell Volume: 2906.001145172504 Current Relaxation Volume: 2.5168854427806764 Current Cell: [[ 1.42702613e+01 0.00000000e+00 0.00000000e+00] [-2.18917143e-07 1.42702614e+01 0.00000000e+00] [-6.19666458e-08 4.79226654e-07 1.42702613e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:04 -998.113847* 0.0036 FIRE: 1 15:58:04 -998.113848* 0.0033 FIRE: 2 15:58:04 -998.113851* 0.0028 FIRE: 3 15:58:04 -998.113855* 0.0021 FIRE: 4 15:58:04 -998.113858* 0.0013 FIRE: 5 15:58:04 -998.113861* 0.0013 FIRE: 6 15:58:04 -998.113864* 0.0012 FIRE: 7 15:58:04 -998.113866* 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720307 Iterations: 151 Function evaluations: 342 Current VFE: 1.7203072429657595 Energy of Supercell: -1003.8495715334858 Unrelaxed Cell Volume: 2908.5180306152847 Current Relaxed Cell Volume: 2905.9840951157707 Current Relaxation Volume: 2.533935499513973 Current Cell: [[ 1.42702332e+01 0.00000000e+00 0.00000000e+00] [-2.19296419e-07 1.42702335e+01 0.00000000e+00] [-6.15596404e-08 4.92942087e-07 1.42702336e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:05 -998.113866* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720307 Iterations: 125 Function evaluations: 291 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:06 -998.113866* 0.0009 FIRE: 1 15:58:06 -998.113866* 0.0008 FIRE: 2 15:58:06 -998.113867* 0.0007 FIRE: 3 15:58:06 -998.113867* 0.0005 FIRE: 4 15:58:06 -998.113867* 0.0003 FIRE: 5 15:58:06 -998.113868* 0.0005 FIRE: 6 15:58:06 -998.113868* 0.0006 FIRE: 7 15:58:06 -998.113868* 0.0006 FIRE: 8 15:58:06 -998.113868* 0.0005 FIRE: 9 15:58:06 -998.113868* 0.0002 FIRE: 10 15:58:06 -998.113868* 0.0002 FIRE: 11 15:58:06 -998.113868* 0.0002 FIRE: 12 15:58:06 -998.113868* 0.0002 FIRE: 13 15:58:06 -998.113868* 0.0001 FIRE: 14 15:58:06 -998.113868* 0.0001 FIRE: 15 15:58:06 -998.113868* 0.0001 FIRE: 16 15:58:06 -998.113868* 0.0001 FIRE: 17 15:58:06 -998.113868* 0.0001 FIRE: 18 15:58:06 -998.113868* 0.0001 FIRE: 19 15:58:06 -998.113868* 0.0001 FIRE: 20 15:58:06 -998.113868* 0.0001 Optimization terminated successfully. Current function value: 1.720305 Iterations: 171 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7203049513915403 Vacancy Formation Energy (unrelaxed): 1.8362809923769419 Unrelaxed Cell Volume: 2908.5180306152847 Relaxed Cell Volume: 2905.9840951157707 Relaxation Volume: 2.533935499513973 Relaxed Cell Vector: [14.270230194027857, -2.222750553390711e-07, 14.270229830664437, -6.098016807313593e-08, 5.058752080392722e-07, 14.270229501111237] Unrelaxed Cell Vector: [14.27437998354435, 0.0, 14.27437998354435, 0.0, 0.0, 14.27437998354435] Relaxed Cell: [[ 1.42702302e+01 0.00000000e+00 0.00000000e+00] [-2.22275055e-07 1.42702298e+01 0.00000000e+00] [-6.09801681e-08 5.05875208e-07 1.42702295e+01]] Unrelaxed Cell: [[14.27437998 0. 0. ] [ 0. 14.27437998 0. ] [ 0. 0. 14.27437998]] Supercell Size: 6 Unrelaxed Cell: [[17.12925598 0. 0. ] [ 0. 17.12925598 0. ] [ 0. 0. 17.12925598]] Unrelaxed Cell Vector: [17.12925598025322, 0.0, 17.12925598025322, 0.0, 0.0, 17.12925598025322] Unrelaxed Cell Energy: -1734.6520596105358 Energy of Unrelaxed Cell With Vacancy: -1734.6520596105358 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:08 -1728.800380* 0.3512 FIRE: 1 15:58:08 -1728.811391* 0.3265 FIRE: 2 15:58:08 -1728.830534* 0.2800 FIRE: 3 15:58:08 -1728.853132* 0.2166 FIRE: 4 15:58:08 -1728.874394* 0.1436 FIRE: 5 15:58:08 -1728.891003* 0.0885 FIRE: 6 15:58:08 -1728.901821* 0.0826 FIRE: 7 15:58:08 -1728.907178* 0.0621 FIRE: 8 15:58:08 -1728.907853* 0.0751 FIRE: 9 15:58:08 -1728.908167* 0.0733 FIRE: 10 15:58:08 -1728.908765* 0.0695 FIRE: 11 15:58:08 -1728.909590* 0.0640 FIRE: 12 15:58:08 -1728.910563* 0.0570 FIRE: 13 15:58:08 -1728.911596* 0.0485 FIRE: 14 15:58:08 -1728.912594* 0.0388 FIRE: 15 15:58:08 -1728.913473* 0.0283 FIRE: 16 15:58:08 -1728.914228* 0.0162 FIRE: 17 15:58:08 -1728.914740* 0.0088 FIRE: 18 15:58:08 -1728.914933* 0.0103 FIRE: 19 15:58:08 -1728.914942* 0.0101 FIRE: 20 15:58:08 -1728.914959* 0.0098 FIRE: 21 15:58:08 -1728.914983* 0.0094 FIRE: 22 15:58:08 -1728.915014* 0.0088 FIRE: 23 15:58:08 -1728.915051* 0.0080 FIRE: 24 15:58:08 -1728.915090* 0.0072 FIRE: 25 15:58:08 -1728.915132* 0.0063 FIRE: 26 15:58:08 -1728.915179* 0.0051 FIRE: 27 15:58:08 -1728.915228* 0.0045 FIRE: 28 15:58:08 -1728.915278* 0.0037 FIRE: 29 15:58:08 -1728.915326* 0.0029 FIRE: 30 15:58:08 -1728.915367* 0.0038 FIRE: 31 15:58:08 -1728.915401* 0.0046 FIRE: 32 15:58:08 -1728.915430* 0.0050 FIRE: 33 15:58:08 -1728.915455* 0.0054 FIRE: 34 15:58:08 -1728.915480* 0.0051 FIRE: 35 15:58:08 -1728.915501* 0.0039 FIRE: 36 15:58:08 -1728.915514* 0.0019 FIRE: 37 15:58:08 -1728.915510* 0.0021 FIRE: 38 15:58:08 -1728.915511* 0.0021 FIRE: 39 15:58:08 -1728.915514* 0.0020 FIRE: 40 15:58:08 -1728.915517* 0.0018 FIRE: 41 15:58:08 -1728.915520* 0.0016 FIRE: 42 15:58:08 -1728.915524* 0.0014 FIRE: 43 15:58:08 -1728.915528* 0.0013 FIRE: 44 15:58:08 -1728.915531* 0.0011 FIRE: 45 15:58:08 -1728.915535* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720425 Iterations: 440 Function evaluations: 773 Current VFE: 1.720424783030694 Energy of Supercell: -1734.6520596105358 Unrelaxed Cell Volume: 5025.919156903216 Current Relaxed Cell Volume: 5023.39239798451 Current Relaxation Volume: 2.5267589187060366 Current Cell: [[ 1.71263854e+01 0.00000000e+00 0.00000000e+00] [-4.35930692e-07 1.71263851e+01 0.00000000e+00] [-7.22638079e-07 2.38505580e-07 1.71263844e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:13 -1728.916237* 0.0020 FIRE: 1 15:58:13 -1728.916237* 0.0019 FIRE: 2 15:58:13 -1728.916239* 0.0017 FIRE: 3 15:58:13 -1728.916241* 0.0013 FIRE: 4 15:58:13 -1728.916243* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720418 Iterations: 136 Function evaluations: 310 Current VFE: 1.7204181373376741 Energy of Supercell: -1734.6520596105358 Unrelaxed Cell Volume: 5025.919156903216 Current Relaxed Cell Volume: 5023.388628395996 Current Relaxation Volume: 2.5305285072199695 Current Cell: [[ 1.71263801e+01 0.00000000e+00 0.00000000e+00] [-4.42534021e-07 1.71263818e+01 0.00000000e+00] [-7.40632024e-07 2.35001357e-07 1.71263802e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:15 -1728.916243* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720418 Iterations: 132 Function evaluations: 298 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:17 -1728.916243* 0.0010 FIRE: 1 15:58:17 -1728.916243* 0.0009 FIRE: 2 15:58:17 -1728.916244* 0.0008 FIRE: 3 15:58:17 -1728.916245* 0.0007 FIRE: 4 15:58:17 -1728.916246* 0.0005 FIRE: 5 15:58:17 -1728.916246* 0.0003 FIRE: 6 15:58:17 -1728.916247* 0.0002 FIRE: 7 15:58:17 -1728.916247* 0.0001 FIRE: 8 15:58:17 -1728.916247* 0.0003 FIRE: 9 15:58:17 -1728.916247* 0.0003 FIRE: 10 15:58:17 -1728.916247* 0.0002 FIRE: 11 15:58:17 -1728.916247* 0.0002 FIRE: 12 15:58:17 -1728.916247* 0.0002 FIRE: 13 15:58:17 -1728.916247* 0.0002 FIRE: 14 15:58:17 -1728.916247* 0.0002 FIRE: 15 15:58:17 -1728.916247* 0.0002 FIRE: 16 15:58:17 -1728.916247* 0.0001 FIRE: 17 15:58:17 -1728.916247* 0.0001 FIRE: 18 15:58:17 -1728.916247* 0.0001 FIRE: 19 15:58:17 -1728.916247* 0.0000 FIRE: 20 15:58:17 -1728.916247* 0.0000 Optimization terminated successfully. Current function value: 1.720414 Iterations: 193 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7204139760247017 Vacancy Formation Energy (unrelaxed): 1.8362809924024077 Unrelaxed Cell Volume: 5025.919156903216 Relaxed Cell Volume: 5023.388628395996 Relaxation Volume: 2.5305285072199695 Relaxed Cell Vector: [17.12637695331183, -4.554056625510447e-07, 17.12637693306322, -7.484882106862539e-07, 2.3128368446675111e-07, 17.126378052539895] Unrelaxed Cell Vector: [17.12925598025322, 0.0, 17.12925598025322, 0.0, 0.0, 17.12925598025322] Relaxed Cell: [[ 1.71263770e+01 0.00000000e+00 0.00000000e+00] [-4.55405663e-07 1.71263769e+01 0.00000000e+00] [-7.48488211e-07 2.31283684e-07 1.71263781e+01]] Unrelaxed Cell: [[17.12925598 0. 0. ] [ 0. 17.12925598 0. ] [ 0. 0. 17.12925598]] Supercell Size: 7 Unrelaxed Cell: [[19.98413198 0. 0. ] [ 0. 19.98413198 0. ] [ 0. 0. 19.98413198]] Unrelaxed Cell Vector: [19.98413197696209, 0.0, 19.98413197696209, 0.0, 0.0, 19.98413197696209] Unrelaxed Cell Energy: -2754.5632242897764 Energy of Unrelaxed Cell With Vacancy: -2754.5632242897764 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:20 -2748.711545* 0.3512 FIRE: 1 15:58:20 -2748.722556* 0.3265 FIRE: 2 15:58:20 -2748.741699* 0.2800 FIRE: 3 15:58:20 -2748.764297* 0.2166 FIRE: 4 15:58:20 -2748.785559* 0.1436 FIRE: 5 15:58:20 -2748.802167* 0.0885 FIRE: 6 15:58:20 -2748.812986* 0.0826 FIRE: 7 15:58:20 -2748.818343* 0.0621 FIRE: 8 15:58:20 -2748.819018* 0.0751 FIRE: 9 15:58:20 -2748.819332* 0.0733 FIRE: 10 15:58:20 -2748.819931* 0.0695 FIRE: 11 15:58:20 -2748.820756* 0.0640 FIRE: 12 15:58:20 -2748.821730* 0.0570 FIRE: 13 15:58:20 -2748.822763* 0.0485 FIRE: 14 15:58:20 -2748.823762* 0.0388 FIRE: 15 15:58:20 -2748.824643* 0.0283 FIRE: 16 15:58:20 -2748.825399* 0.0162 FIRE: 17 15:58:20 -2748.825916* 0.0088 FIRE: 18 15:58:20 -2748.826116* 0.0103 FIRE: 19 15:58:20 -2748.826125* 0.0101 FIRE: 20 15:58:20 -2748.826143* 0.0098 FIRE: 21 15:58:20 -2748.826168* 0.0094 FIRE: 22 15:58:20 -2748.826200* 0.0088 FIRE: 23 15:58:20 -2748.826238* 0.0080 FIRE: 24 15:58:20 -2748.826279* 0.0072 FIRE: 25 15:58:20 -2748.826323* 0.0063 FIRE: 26 15:58:20 -2748.826373* 0.0052 FIRE: 27 15:58:20 -2748.826426* 0.0046 FIRE: 28 15:58:20 -2748.826481* 0.0040 FIRE: 29 15:58:20 -2748.826535* 0.0032 FIRE: 30 15:58:20 -2748.826585* 0.0038 FIRE: 31 15:58:20 -2748.826631* 0.0046 FIRE: 32 15:58:20 -2748.826674* 0.0051 FIRE: 33 15:58:20 -2748.826717* 0.0055 FIRE: 34 15:58:20 -2748.826763* 0.0052 FIRE: 35 15:58:20 -2748.826809* 0.0041 FIRE: 36 15:58:20 -2748.826845* 0.0021 FIRE: 37 15:58:20 -2748.826861* 0.0023 FIRE: 38 15:58:20 -2748.826861* 0.0022 FIRE: 39 15:58:20 -2748.826863* 0.0021 FIRE: 40 15:58:20 -2748.826866* 0.0020 FIRE: 41 15:58:20 -2748.826868* 0.0017 FIRE: 42 15:58:20 -2748.826871* 0.0015 FIRE: 43 15:58:20 -2748.826874* 0.0012 FIRE: 44 15:58:20 -2748.826877* 0.0010 FIRE: 45 15:58:20 -2748.826879* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720505 Iterations: 359 Function evaluations: 657 Current VFE: 1.7205048625378367 Energy of Supercell: -2754.5632242897764 Unrelaxed Cell Volume: 7980.973476008335 Current Relaxed Cell Volume: 7978.449869826118 Current Relaxation Volume: 2.5236061822170086 Current Cell: [[ 1.99820243e+01 0.00000000e+00 0.00000000e+00] [-1.29622491e-06 1.99820266e+01 0.00000000e+00] [-1.62293259e-07 3.53323544e-08 1.99820254e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:26 -2748.827321* 0.0016 FIRE: 1 15:58:26 -2748.827322* 0.0015 FIRE: 2 15:58:26 -2748.827323* 0.0014 FIRE: 3 15:58:26 -2748.827324* 0.0012 FIRE: 4 15:58:26 -2748.827326* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720500 Iterations: 139 Function evaluations: 323 Current VFE: 1.7205003119993307 Energy of Supercell: -2754.5632242897764 Unrelaxed Cell Volume: 7980.973476008335 Current Relaxed Cell Volume: 7978.4464862471605 Current Relaxation Volume: 2.5269897611742635 Current Cell: [[ 1.99820227e+01 0.00000000e+00 0.00000000e+00] [-1.32486539e-06 1.99820230e+01 0.00000000e+00] [-1.68864368e-07 3.55246026e-08 1.99820221e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:29 -2748.827326* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.720500 Iterations: 117 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:31 -2748.827326* 0.0009 FIRE: 1 15:58:31 -2748.827326* 0.0009 FIRE: 2 15:58:31 -2748.827326* 0.0008 FIRE: 3 15:58:31 -2748.827327* 0.0007 FIRE: 4 15:58:31 -2748.827327* 0.0006 FIRE: 5 15:58:31 -2748.827328* 0.0004 FIRE: 6 15:58:31 -2748.827329* 0.0002 FIRE: 7 15:58:31 -2748.827329* 0.0001 FIRE: 8 15:58:31 -2748.827329* 0.0001 FIRE: 9 15:58:31 -2748.827329* 0.0003 FIRE: 10 15:58:31 -2748.827329* 0.0002 FIRE: 11 15:58:31 -2748.827329* 0.0002 FIRE: 12 15:58:31 -2748.827329* 0.0002 FIRE: 13 15:58:31 -2748.827329* 0.0002 FIRE: 14 15:58:31 -2748.827329* 0.0002 FIRE: 15 15:58:31 -2748.827329* 0.0002 FIRE: 16 15:58:31 -2748.827329* 0.0001 FIRE: 17 15:58:31 -2748.827329* 0.0001 FIRE: 18 15:58:31 -2748.827329* 0.0001 FIRE: 19 15:58:31 -2748.827329* 0.0001 FIRE: 20 15:58:31 -2748.827329* 0.0000 Optimization terminated successfully. Current function value: 1.720497 Iterations: 181 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.7204965985661147 Vacancy Formation Energy (unrelaxed): 1.8362809923860368 Unrelaxed Cell Volume: 7980.973476008335 Relaxed Cell Volume: 7978.4464862471605 Relaxation Volume: 2.5269897611742635 Relaxed Cell Vector: [19.982018321576984, -1.354353187426206e-06, 19.982020466462508, -1.667926060515236e-07, 3.613885933101199e-08, 19.982018794546164] Unrelaxed Cell Vector: [19.98413197696209, 0.0, 19.98413197696209, 0.0, 0.0, 19.98413197696209] Relaxed Cell: [[ 1.99820183e+01 0.00000000e+00 0.00000000e+00] [-1.35435319e-06 1.99820205e+01 0.00000000e+00] [-1.66792606e-07 3.61388593e-08 1.99820188e+01]] Unrelaxed Cell: [[19.98413198 0. 0. ] [ 0. 19.98413198 0. ] [ 0. 0. 19.98413198]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8362809923769419, 1.8362809924024077, 1.8362809923860368] Formation Energy By Size: [1.7203049513915403, 1.7204139760247017, 1.7204965985661147] Relaxation Volume By Size: [2.533935499513973, 2.5305285072199695, 2.5269897611742635] [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: [1.83628099 1.83628099] Fitting Results: (array([ 1.83628099e+00, -7.55583358e-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: [1.72030495 1.72041398] Fitting Results: (array([ 1.72056374, -0.03234797]), 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: [2.5339355 2.53052851] Fitting Results: (array([2.52584857, 1.01086585]), 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: [1.83628099 1.83628099] Fitting Results: (array([1.83628099e+00, 9.55019173e-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: [1.72041398 1.7204966 ] Fitting Results: (array([ 1.72063712, -0.04819952]), 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: [2.53052851 2.52698976] Fitting Results: (array([2.52097111, 2.06439856]), 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: [1.83628099 1.83628099 1.83628099] Fitting Results: (array([ 1.83628099e+00, -2.59046053e-09]), array([2.4326216e-22]), 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: [1.72030495 1.72041398 1.7204966 ] Fitting Results: (array([ 1.72059663, -0.0369491 ]), array([2.08891243e-10]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.5339355 2.53052851 2.52698976] Fitting Results: (array([2.52366202, 1.31666846]), array([9.22726076e-07]), 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: [1.83628099 1.83628099 1.83628099] Fitting Results: (array([ 1.83628099e+00, 1.01294598e-07, -4.42863446e-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: [1.72030495 1.72041398 1.7204966 ] Fitting Results: (array([ 1.72071406, -0.13321577, 0.41038613]), 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: [2.5339355 2.53052851 2.52698976] Fitting Results: (array([ 2.51585763, 7.71478589, -27.27526338]), 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: [1.83628099 1.83628099 1.83628099] Fitting Results: (array([ 1.83628099e+00, 5.14015508e-08, -1.03818546e-06]), 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: [1.72030495 1.72041398 1.7204966 ] Fitting Results: (array([ 1.72069295, -0.08698162, 0.96205031]), 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: [2.5339355 2.53052851 2.52698976] Fitting Results: (array([ 2.51726075, 4.64195155, -63.94021052]), 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: [1.83628099 1.83628099 1.83628099] Fitting Results: (array([ 1.83628099e+00, 3.49343208e-08, -3.36431419e-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: [1.72030495 1.72041398 1.7204966 ] Fitting Results: (array([ 1.7206792 , -0.07172201, 3.11759277]), 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: [2.5339355 2.53052851 2.52698976] Fitting Results: (array([ 2.51817439, 3.62776074, -207.20282159]), 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: [[1.8362809924373886, 1.8362809923581933], [1.8362809924018855], [1.8362809922751666], [1.8362809922979488], [1.8362809923127843]] Formation Energy Fits By Size: [[1.7205637351361875, 1.720637121943636], [1.7205966342637684], [1.7207140597256387], [1.7206929482420645], [1.7206792015350638]] Relaxation Volume Fits By Size: [[2.525848572750185, 2.5209711064823552], [2.5236620164658166], [2.51585763378221], [2.517260754487111], [2.51817439417282]] [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" 1.8362809923581933 "source-unit" "eV" "source-std-uncert-value" 3.7134332169630753e-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" [ "bcc" ] } "host-a" { "source-value" 2.85487599670887 "source-unit" "angstrom" } "host-b" { "source-value" 2.85487599670887 "source-unit" "angstrom" } "host-c" { "source-value" 2.85487599670887 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.0153982861360324 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.85487599670887 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.85487599670887 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.85487599670887 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" 1.720637121943636 "source-unit" "eV" "source-std-uncert-value" 7.702734505188708e-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" [ "bcc" ] } "host-a" { "source-value" 2.85487599670887 "source-unit" "angstrom" } "host-b" { "source-value" 2.85487599670887 "source-unit" "angstrom" } "host-c" { "source-value" 2.85487599670887 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.0153982861360324 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.85487599670887 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.85487599670887 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.85487599670887 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.5209711064823552 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006529545778694898 } "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" [ "bcc" ] } "host-a" { "source-value" 2.85487599670887 "source-unit" "angstrom" } "host-b" { "source-value" 2.85487599670887 "source-unit" "angstrom" } "host-c" { "source-value" 2.85487599670887 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } ]