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: Mo bcc Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 [3.149100035429001] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.74550018 0. 0. ] [ 0. 15.74550018 0. ] [ 0. 0. 15.74550018]] Unrelaxed Cell Vector: [15.745500177145004, 0.0, 15.745500177145004, 0.0, 0.0, 15.745500177145004] Unrelaxed Cell Energy: -1720.0825482717623 Energy of Unrelaxed Cell With Vacancy: -1720.0825482717623 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:29 -1710.261458* 0.3828 FIRE: 1 13:44:29 -1710.282743* 0.3444 FIRE: 2 13:44:29 -1710.317407* 0.2713 FIRE: 3 13:44:29 -1710.352800* 0.1776 FIRE: 4 13:44:29 -1710.376679* 0.0767 FIRE: 5 13:44:29 -1710.382813* 0.0928 FIRE: 6 13:44:29 -1710.383185* 0.0889 FIRE: 7 13:44:29 -1710.383867* 0.0813 FIRE: 8 13:44:29 -1710.384744* 0.0702 FIRE: 9 13:44:29 -1710.385670* 0.0563 FIRE: 10 13:44:29 -1710.386493* 0.0401 FIRE: 11 13:44:29 -1710.387084* 0.0225 FIRE: 12 13:44:29 -1710.387365* 0.0120 FIRE: 13 13:44:29 -1710.387330* 0.0168 FIRE: 14 13:44:29 -1710.387336* 0.0166 FIRE: 15 13:44:29 -1710.387347* 0.0163 FIRE: 16 13:44:29 -1710.387363* 0.0157 FIRE: 17 13:44:29 -1710.387383* 0.0150 FIRE: 18 13:44:29 -1710.387406* 0.0141 FIRE: 19 13:44:29 -1710.387431* 0.0130 FIRE: 20 13:44:29 -1710.387457* 0.0118 FIRE: 21 13:44:29 -1710.387484* 0.0104 FIRE: 22 13:44:29 -1710.387511* 0.0086 FIRE: 23 13:44:29 -1710.387534* 0.0065 FIRE: 24 13:44:29 -1710.387551* 0.0041 FIRE: 25 13:44:29 -1710.387558* 0.0039 FIRE: 26 13:44:29 -1710.387555* 0.0060 FIRE: 27 13:44:29 -1710.387555* 0.0060 FIRE: 28 13:44:29 -1710.387556* 0.0059 FIRE: 29 13:44:29 -1710.387556* 0.0057 FIRE: 30 13:44:29 -1710.387558* 0.0054 FIRE: 31 13:44:29 -1710.387559* 0.0052 FIRE: 32 13:44:29 -1710.387561* 0.0048 FIRE: 33 13:44:29 -1710.387562* 0.0044 FIRE: 34 13:44:29 -1710.387564* 0.0039 FIRE: 35 13:44:29 -1710.387566* 0.0034 FIRE: 36 13:44:29 -1710.387568* 0.0027 FIRE: 37 13:44:29 -1710.387569* 0.0019 FIRE: 38 13:44:30 -1710.387570* 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.811911 Iterations: 482 Function evaluations: 829 Current VFE: 2.8119111823718868 Energy of Supercell: -1720.0825482717623 Unrelaxed Cell Volume: 3903.6366197251505 Current Relaxed Cell Volume: 3900.2134253814097 Current Relaxation Volume: 3.423194343740761 Current Cell: [[ 1.57408963e+01 0.00000000e+00 0.00000000e+00] [-1.01219589e-07 1.57408962e+01 0.00000000e+00] [ 4.06029479e-08 1.58087537e-07 1.57408963e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:43 -1710.390307* 0.0040 FIRE: 1 13:44:43 -1710.390309* 0.0035 FIRE: 2 13:44:43 -1710.390311* 0.0026 FIRE: 3 13:44:43 -1710.390313* 0.0014 FIRE: 4 13:44:43 -1710.390314* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.811904 Iterations: 154 Function evaluations: 345 Current VFE: 2.8119039533542036 Energy of Supercell: -1720.0825482717623 Unrelaxed Cell Volume: 3903.6366197251505 Current Relaxed Cell Volume: 3900.204139331761 Current Relaxation Volume: 3.4324803933895964 Current Cell: [[ 1.57408839e+01 0.00000000e+00 0.00000000e+00] [-1.04185869e-07 1.57408836e+01 0.00000000e+00] [ 4.04726579e-08 1.57405555e-07 1.57408839e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:50 -1710.390314* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.811904 Iterations: 127 Function evaluations: 300 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:55 -1710.390314* 0.0009 FIRE: 1 13:44:55 -1710.390314* 0.0007 FIRE: 2 13:44:55 -1710.390314* 0.0005 FIRE: 3 13:44:55 -1710.390315* 0.0003 FIRE: 4 13:44:55 -1710.390315* 0.0004 FIRE: 5 13:44:55 -1710.390315* 0.0004 FIRE: 6 13:44:55 -1710.390315* 0.0003 FIRE: 7 13:44:55 -1710.390315* 0.0003 FIRE: 8 13:44:55 -1710.390315* 0.0003 FIRE: 9 13:44:55 -1710.390315* 0.0002 FIRE: 10 13:44:55 -1710.390315* 0.0001 FIRE: 11 13:44:55 -1710.390315* 0.0001 FIRE: 12 13:44:55 -1710.390315* 0.0000 FIRE: 13 13:44:55 -1710.390315* 0.0000 FIRE: 14 13:44:55 -1710.390315* 0.0000 FIRE: 15 13:44:55 -1710.390315* 0.0000 FIRE: 16 13:44:55 -1710.390315* 0.0000 FIRE: 17 13:44:55 -1710.390315* 0.0000 FIRE: 18 13:44:55 -1710.390315* 0.0000 FIRE: 19 13:44:55 -1710.390315* 0.0000 FIRE: 20 13:44:55 -1710.390315* 0.0000 Optimization terminated successfully. Current function value: 2.811903 Iterations: 178 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.8119033495099757 Vacancy Formation Energy (unrelaxed): 2.940760571056444 Unrelaxed Cell Volume: 3903.6366197251505 Relaxed Cell Volume: 3900.204139331761 Relaxation Volume: 3.4324803933895964 Relaxed Cell Vector: [15.740883131781445, -1.0646767207527848e-07, 15.740882877458693, 4.0098314856953914e-08, 1.6044044051596028e-07, 15.74088292003715] Unrelaxed Cell Vector: [15.745500177145004, 0.0, 15.745500177145004, 0.0, 0.0, 15.745500177145004] Relaxed Cell: [[ 1.57408831e+01 0.00000000e+00 0.00000000e+00] [-1.06467672e-07 1.57408829e+01 0.00000000e+00] [ 4.00983149e-08 1.60440441e-07 1.57408829e+01]] Unrelaxed Cell: [[15.74550018 0. 0. ] [ 0. 15.74550018 0. ] [ 0. 0. 15.74550018]] Supercell Size: 6 Unrelaxed Cell: [[18.89460021 0. 0. ] [ 0. 18.89460021 0. ] [ 0. 0. 18.89460021]] Unrelaxed Cell Vector: [18.894600212574005, 0.0, 18.894600212574005, 0.0, 0.0, 18.894600212574005] Unrelaxed Cell Energy: -2972.302643414186 Energy of Unrelaxed Cell With Vacancy: -2972.302643414186 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:02 -2962.481553* 0.3828 FIRE: 1 13:45:02 -2962.502728* 0.3444 FIRE: 2 13:45:02 -2962.537281* 0.2713 FIRE: 3 13:45:02 -2962.572678* 0.1786 FIRE: 4 13:45:02 -2962.596693* 0.0776 FIRE: 5 13:45:02 -2962.603017* 0.0865 FIRE: 6 13:45:02 -2962.603394* 0.0833 FIRE: 7 13:45:02 -2962.604089* 0.0769 FIRE: 8 13:45:02 -2962.604992* 0.0677 FIRE: 9 13:45:02 -2962.605965* 0.0561 FIRE: 10 13:45:02 -2962.606859* 0.0426 FIRE: 11 13:45:02 -2962.607549* 0.0277 FIRE: 12 13:45:02 -2962.607951* 0.0124 FIRE: 13 13:45:02 -2962.608052* 0.0156 FIRE: 14 13:45:02 -2962.608057* 0.0155 FIRE: 15 13:45:02 -2962.608068* 0.0151 FIRE: 16 13:45:02 -2962.608084* 0.0147 FIRE: 17 13:45:02 -2962.608104* 0.0140 FIRE: 18 13:45:02 -2962.608127* 0.0132 FIRE: 19 13:45:02 -2962.608153* 0.0123 FIRE: 20 13:45:02 -2962.608180* 0.0113 FIRE: 21 13:45:02 -2962.608210* 0.0100 FIRE: 22 13:45:02 -2962.608242* 0.0085 FIRE: 23 13:45:02 -2962.608274* 0.0067 FIRE: 24 13:45:02 -2962.608303* 0.0047 FIRE: 25 13:45:02 -2962.608328* 0.0041 FIRE: 26 13:45:02 -2962.608345* 0.0049 FIRE: 27 13:45:02 -2962.608356* 0.0052 FIRE: 28 13:45:02 -2962.608362* 0.0049 FIRE: 29 13:45:02 -2962.608365* 0.0048 FIRE: 30 13:45:02 -2962.608366* 0.0048 FIRE: 31 13:45:02 -2962.608368* 0.0046 FIRE: 32 13:45:02 -2962.608371* 0.0043 FIRE: 33 13:45:02 -2962.608374* 0.0040 FIRE: 34 13:45:02 -2962.608378* 0.0036 FIRE: 35 13:45:02 -2962.608382* 0.0032 FIRE: 36 13:45:02 -2962.608385* 0.0027 FIRE: 37 13:45:02 -2962.608388* 0.0020 FIRE: 38 13:45:02 -2962.608391* 0.0013 FIRE: 39 13:45:02 -2962.608392* 0.0005 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.812342 Iterations: 470 Function evaluations: 819 Current VFE: 2.8123417516026166 Energy of Supercell: -2972.302643414186 Unrelaxed Cell Volume: 6745.484078885065 Current Relaxed Cell Volume: 6742.070127890221 Current Relaxation Volume: 3.4139509948445266 Current Cell: [[ 1.88914126e+01 0.00000000e+00 0.00000000e+00] [ 7.96010626e-07 1.88914115e+01 0.00000000e+00] [-4.87660880e-07 -1.02022663e-07 1.88914121e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:23 -2962.609971* 0.0034 FIRE: 1 13:45:23 -2962.609972* 0.0030 FIRE: 2 13:45:23 -2962.609974* 0.0024 FIRE: 3 13:45:23 -2962.609975* 0.0015 FIRE: 4 13:45:23 -2962.609976* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.812337 Iterations: 136 Function evaluations: 316 Current VFE: 2.8123368706701513 Energy of Supercell: -2972.302643414186 Unrelaxed Cell Volume: 6745.484078885065 Current Relaxed Cell Volume: 6742.063349555213 Current Relaxation Volume: 3.4207293298522927 Current Cell: [[ 1.88914056e+01 0.00000000e+00 0.00000000e+00] [ 8.02228721e-07 1.88914059e+01 0.00000000e+00] [-4.99499258e-07 -1.04524232e-07 1.88914057e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:31 -2962.609976* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.812337 Iterations: 127 Function evaluations: 296 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:39 -2962.609976* 0.0007 FIRE: 1 13:45:39 -2962.609976* 0.0007 FIRE: 2 13:45:39 -2962.609977* 0.0005 FIRE: 3 13:45:39 -2962.609977* 0.0005 FIRE: 4 13:45:39 -2962.609977* 0.0004 FIRE: 5 13:45:39 -2962.609977* 0.0003 FIRE: 6 13:45:39 -2962.609977* 0.0002 FIRE: 7 13:45:39 -2962.609977* 0.0002 FIRE: 8 13:45:39 -2962.609977* 0.0002 FIRE: 9 13:45:39 -2962.609977* 0.0001 FIRE: 10 13:45:39 -2962.609977* 0.0001 FIRE: 11 13:45:39 -2962.609977* 0.0001 FIRE: 12 13:45:39 -2962.609977* 0.0001 FIRE: 13 13:45:39 -2962.609977* 0.0000 FIRE: 14 13:45:39 -2962.609977* 0.0000 FIRE: 15 13:45:39 -2962.609977* 0.0000 FIRE: 16 13:45:39 -2962.609977* 0.0000 FIRE: 17 13:45:39 -2962.609977* 0.0000 FIRE: 18 13:45:39 -2962.609977* 0.0000 FIRE: 19 13:45:39 -2962.609977* 0.0000 FIRE: 20 13:45:39 -2962.609977* 0.0000 Optimization terminated successfully. Current function value: 2.812336 Iterations: 171 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.812336114900063 Vacancy Formation Energy (unrelaxed): 2.940760571061219 Unrelaxed Cell Volume: 6745.484078885065 Relaxed Cell Volume: 6742.063349555213 Relaxation Volume: 3.4207293298522927 Relaxed Cell Vector: [18.891404470549517, 8.182216001192245e-07, 18.89140437618824, -5.054932201403566e-07, -1.039231108026209e-07, 18.89140403692471] Unrelaxed Cell Vector: [18.894600212574005, 0.0, 18.894600212574005, 0.0, 0.0, 18.894600212574005] Relaxed Cell: [[ 1.88914045e+01 0.00000000e+00 0.00000000e+00] [ 8.18221600e-07 1.88914044e+01 0.00000000e+00] [-5.05493220e-07 -1.03923111e-07 1.88914040e+01]] Unrelaxed Cell: [[18.89460021 0. 0. ] [ 0. 18.89460021 0. ] [ 0. 0. 18.89460021]] Supercell Size: 7 Unrelaxed Cell: [[22.04370025 0. 0. ] [ 0. 22.04370025 0. ] [ 0. 0. 22.04370025]] Unrelaxed Cell Vector: [22.043700248003006, 0.0, 22.043700248003006, 0.0, 0.0, 22.043700248003006] Unrelaxed Cell Energy: -4719.906512459043 Energy of Unrelaxed Cell With Vacancy: -4719.906512459043 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:51 -4710.085422* 0.3828 FIRE: 1 13:45:51 -4710.106608* 0.3444 FIRE: 2 13:45:51 -4710.141159* 0.2713 FIRE: 3 13:45:51 -4710.176527* 0.1786 FIRE: 4 13:45:51 -4710.200503* 0.0776 FIRE: 5 13:45:51 -4710.206840* 0.0860 FIRE: 6 13:45:51 -4710.207224* 0.0827 FIRE: 7 13:45:51 -4710.207933* 0.0763 FIRE: 8 13:45:51 -4710.208857* 0.0669 FIRE: 9 13:45:52 -4710.209854* 0.0551 FIRE: 10 13:45:52 -4710.210778* 0.0414 FIRE: 11 13:45:52 -4710.211501* 0.0265 FIRE: 12 13:45:52 -4710.211944* 0.0112 FIRE: 13 13:45:52 -4710.212102* 0.0154 FIRE: 14 13:45:52 -4710.212109* 0.0152 FIRE: 15 13:45:52 -4710.212122* 0.0149 FIRE: 16 13:45:52 -4710.212142* 0.0144 FIRE: 17 13:45:52 -4710.212166* 0.0138 FIRE: 18 13:45:52 -4710.212195* 0.0130 FIRE: 19 13:45:52 -4710.212228* 0.0121 FIRE: 20 13:45:52 -4710.212262* 0.0110 FIRE: 21 13:45:52 -4710.212301* 0.0098 FIRE: 22 13:45:52 -4710.212343* 0.0082 FIRE: 23 13:45:52 -4710.212387* 0.0064 FIRE: 24 13:45:52 -4710.212430* 0.0044 FIRE: 25 13:45:52 -4710.212470* 0.0046 FIRE: 26 13:45:52 -4710.212504* 0.0055 FIRE: 27 13:45:52 -4710.212532* 0.0060 FIRE: 28 13:45:52 -4710.212556* 0.0056 FIRE: 29 13:45:52 -4710.212578* 0.0049 FIRE: 30 13:45:52 -4710.212596* 0.0051 FIRE: 31 13:45:52 -4710.212604* 0.0044 FIRE: 32 13:45:52 -4710.212605* 0.0043 FIRE: 33 13:45:52 -4710.212606* 0.0042 FIRE: 34 13:45:53 -4710.212608* 0.0039 FIRE: 35 13:45:53 -4710.212610* 0.0036 FIRE: 36 13:45:53 -4710.212613* 0.0033 FIRE: 37 13:45:53 -4710.212615* 0.0029 FIRE: 38 13:45:53 -4710.212618* 0.0024 FIRE: 39 13:45:53 -4710.212620* 0.0019 FIRE: 40 13:45:53 -4710.212622* 0.0017 FIRE: 41 13:45:53 -4710.212623* 0.0016 FIRE: 42 13:45:53 -4710.212624* 0.0014 FIRE: 43 13:45:53 -4710.212625* 0.0011 FIRE: 44 13:45:53 -4710.212625* 0.0011 FIRE: 45 13:45:53 -4710.212625* 0.0010 FIRE: 46 13:45:53 -4710.212625* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.812561 Iterations: 423 Function evaluations: 743 Current VFE: 2.812561383596403 Energy of Supercell: -4719.906512459043 Unrelaxed Cell Volume: 10711.578884525823 Current Relaxed Cell Volume: 10708.16521492123 Current Relaxation Volume: 3.4136696045934514 Current Cell: [[ 2.20413582e+01 0.00000000e+00 0.00000000e+00] [-3.28257659e-07 2.20413577e+01 0.00000000e+00] [-9.57902141e-07 -6.90252921e-07 2.20413590e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:15 -4710.213621* 0.0014 FIRE: 1 13:46:15 -4710.213621* 0.0013 FIRE: 2 13:46:15 -4710.213622* 0.0011 FIRE: 3 13:46:15 -4710.213623* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.812560 Iterations: 129 Function evaluations: 302 Current VFE: 2.8125597221342105 Energy of Supercell: -4719.906512459043 Unrelaxed Cell Volume: 10711.578884525823 Current Relaxed Cell Volume: 10708.16342726918 Current Relaxation Volume: 3.415457256642185 Current Cell: [[ 2.20413570e+01 0.00000000e+00 0.00000000e+00] [-3.37215091e-07 2.20413567e+01 0.00000000e+00] [-9.49081586e-07 -6.93131483e-07 2.20413576e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:21 -4710.213623* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.812560 Iterations: 133 Function evaluations: 308 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:27 -4710.213623* 0.0009 FIRE: 1 13:46:27 -4710.213623* 0.0008 FIRE: 2 13:46:27 -4710.213623* 0.0007 FIRE: 3 13:46:27 -4710.213623* 0.0005 FIRE: 4 13:46:27 -4710.213623* 0.0003 FIRE: 5 13:46:27 -4710.213623* 0.0001 FIRE: 6 13:46:27 -4710.213623* 0.0001 FIRE: 7 13:46:27 -4710.213623* 0.0001 FIRE: 8 13:46:27 -4710.213623* 0.0001 FIRE: 9 13:46:28 -4710.213623* 0.0001 FIRE: 10 13:46:28 -4710.213623* 0.0001 FIRE: 11 13:46:28 -4710.213623* 0.0001 FIRE: 12 13:46:28 -4710.213623* 0.0001 FIRE: 13 13:46:28 -4710.213623* 0.0001 FIRE: 14 13:46:28 -4710.213623* 0.0000 FIRE: 15 13:46:28 -4710.213623* 0.0000 FIRE: 16 13:46:28 -4710.213623* 0.0000 FIRE: 17 13:46:28 -4710.213623* 0.0000 FIRE: 18 13:46:28 -4710.213623* 0.0000 FIRE: 19 13:46:28 -4710.213623* 0.0000 FIRE: 20 13:46:28 -4710.213623* 0.0000 Optimization terminated successfully. Current function value: 2.812559 Iterations: 167 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.812559168935877 Vacancy Formation Energy (unrelaxed): 2.940760571061219 Unrelaxed Cell Volume: 10711.578884525823 Relaxed Cell Volume: 10708.16342726918 Relaxation Volume: 3.415457256642185 Relaxed Cell Vector: [22.041355321826515, -3.4090567961758003e-07, 22.041355232251302, -9.75031847427681e-07, -7.06996632665891e-07, 22.04135537074624] Unrelaxed Cell Vector: [22.043700248003006, 0.0, 22.043700248003006, 0.0, 0.0, 22.043700248003006] Relaxed Cell: [[ 2.20413553e+01 0.00000000e+00 0.00000000e+00] [-3.40905680e-07 2.20413552e+01 0.00000000e+00] [-9.75031847e-07 -7.06996633e-07 2.20413554e+01]] Unrelaxed Cell: [[22.04370025 0. 0. ] [ 0. 22.04370025 0. ] [ 0. 0. 22.04370025]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.940760571056444, 2.940760571061219, 2.940760571061219] Formation Energy By Size: [2.8119033495099757, 2.812336114900063, 2.812559168935877] Relaxation Volume By Size: [3.4324803933895964, 3.4207293298522927, 3.415457256642185] [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: [2.94076057 2.94076057] Fitting Results: (array([ 2.94076057e+00, -1.41656157e-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: [2.81190335 2.81233611] Fitting Results: (array([ 2.81293057, -0.12840292]), 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: [3.43248039 3.42072933] Fitting Results: (array([3.40458776, 3.48657929]), 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: [2.94076057 2.94076057] Fitting Results: (array([2.94076057e+00, 2.32768971e-18]), 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: [2.81233611 2.81255917] Fitting Results: (array([ 2.81293854, -0.13012305]), 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: [3.42072933 3.41545726] Fitting Results: (array([3.40649058, 3.07556976]), 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: [2.94076057 2.94076057 2.94076057] Fitting Results: (array([ 2.94076057e+00, -1.00538362e-09]), array([1.66819446e-24]), 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: [2.81190335 2.81233611 2.81255917] Fitting Results: (array([ 2.81293414, -0.12890221]), array([2.45980423e-12]), 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: [3.43248039 3.42072933 3.41545726] Fitting Results: (array([3.40544079, 3.36727802]), array([1.40436669e-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: [2.94076057 2.94076057 2.94076057] Fitting Results: (array([ 2.94076057e+00, 7.59740292e-09, -3.66737984e-08]), 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: [2.81190335 2.81233611 2.81255917] Fitting Results: (array([ 2.81294689, -0.1393486 , 0.04453309]), 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: [3.43248039 3.42072933 3.41545726] Fitting Results: (array([ 3.40848547, 0.87121199, 10.64076414]), 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: [2.94076057 2.94076057 2.94076057] Fitting Results: (array([ 2.94076057e+00, 3.46572853e-09, -8.59727863e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.81190335 2.81233611 2.81255917] Fitting Results: (array([ 2.81294459, -0.13433149, 0.10439698]), 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: [3.43248039 3.42072933 3.41545726] Fitting Results: (array([ 3.40793808, 2.07000171, 24.94467934]), 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: [2.94076057 2.94076057 2.94076057] Fitting Results: (array([ 2.94076057e+00, 2.10206696e-09, -2.78600958e-07]), 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: [2.81190335 2.81233611 2.81255917] Fitting Results: (array([ 2.8129431 , -0.1326756 , 0.33830588]), 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: [3.43248039 3.42072933 3.41545726] Fitting Results: (array([ 3.40758165, 2.46566298, 80.83501603]), 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: [[2.9407605710677776, 2.9407605710612197], [2.9407605710648377], [2.940760571054343], [2.94076057105623], [2.9407605710574596]] Formation Energy Fits By Size: [[2.81293057285348, 2.8129385364298605], [2.8129341429054344], [2.812946885340581], [2.812944594425937], [2.8129431027007215]] Relaxation Volume Fits By Size: [[3.4045877590592935, 3.406490580946254], [3.4054407894907714], [3.408485474860001], [3.407938082291664], [3.4075816485419894]] [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" 2.9407605710612197 "source-unit" "eV" "source-std-uncert-value" 5.531983334067218e-07 } "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" 3.149100035429001 "source-unit" "angstrom" } "host-b" { "source-value" 3.149100035429001 "source-unit" "angstrom" } "host-c" { "source-value" 3.149100035429001 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.8803301930880085 "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" 3.149100035429001 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.149100035429001 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.149100035429001 "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" [ "Mo" ] } } { "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" 2.8129385364298605 "source-unit" "eV" "source-std-uncert-value" 8.367218092991406e-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" 3.149100035429001 "source-unit" "angstrom" } "host-b" { "source-value" 3.149100035429001 "source-unit" "angstrom" } "host-c" { "source-value" 3.149100035429001 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.8803301930880085 "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" 3.149100035429001 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.149100035429001 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.149100035429001 "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" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.406490580946254 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0032546988982684348 } "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" 3.149100035429001 "source-unit" "angstrom" } "host-b" { "source-value" 3.149100035429001 "source-unit" "angstrom" } "host-c" { "source-value" 3.149100035429001 "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" [ "Mo" ] } } ]