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 MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002 [2.863657325506211] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.31828663 0. 0. ] [ 0. 14.31828663 0. ] [ 0. 0. 14.31828663]] Unrelaxed Cell Vector: [14.318286627531055, 0.0, 14.318286627531055, 0.0, 0.0, 14.318286627531055] Unrelaxed Cell Energy: -1072.5000028067989 Energy of Unrelaxed Cell With Vacancy: -1072.5000028067989 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:36 -1066.210739* 0.4779 FIRE: 1 16:02:36 -1066.233552* 0.4483 FIRE: 2 16:02:36 -1066.274001* 0.3916 FIRE: 3 16:02:36 -1066.323200* 0.3126 FIRE: 4 16:02:36 -1066.382315* 0.3781 FIRE: 5 16:02:36 -1066.444593* 0.1968 FIRE: 6 16:02:36 -1066.478685* 0.1040 FIRE: 7 16:02:36 -1066.491686* 0.0808 FIRE: 8 16:02:36 -1066.490471* 0.1270 FIRE: 9 16:02:36 -1066.491204* 0.1244 FIRE: 10 16:02:36 -1066.492610* 0.1191 FIRE: 11 16:02:36 -1066.494575* 0.1113 FIRE: 12 16:02:36 -1066.496941* 0.1012 FIRE: 13 16:02:36 -1066.499517* 0.0888 FIRE: 14 16:02:36 -1066.502100* 0.0745 FIRE: 15 16:02:36 -1066.504487* 0.0586 FIRE: 16 16:02:36 -1066.506683* 0.0397 FIRE: 17 16:02:36 -1066.508355* 0.0178 FIRE: 18 16:02:36 -1066.509152* 0.0094 FIRE: 19 16:02:36 -1066.508906* 0.0279 FIRE: 20 16:02:37 -1066.508926* 0.0275 FIRE: 21 16:02:37 -1066.508966* 0.0268 FIRE: 22 16:02:37 -1066.509023* 0.0257 FIRE: 23 16:02:37 -1066.509094* 0.0243 FIRE: 24 16:02:37 -1066.509175* 0.0225 FIRE: 25 16:02:37 -1066.509261* 0.0205 FIRE: 26 16:02:37 -1066.509348* 0.0182 FIRE: 27 16:02:37 -1066.509440* 0.0155 FIRE: 28 16:02:37 -1066.509530* 0.0121 FIRE: 29 16:02:37 -1066.509607* 0.0083 FIRE: 30 16:02:37 -1066.509659* 0.0040 FIRE: 31 16:02:37 -1066.509676* 0.0037 FIRE: 32 16:02:37 -1066.509676* 0.0037 FIRE: 33 16:02:37 -1066.509677* 0.0036 FIRE: 34 16:02:37 -1066.509679* 0.0035 FIRE: 35 16:02:37 -1066.509680* 0.0034 FIRE: 36 16:02:37 -1066.509682* 0.0032 FIRE: 37 16:02:37 -1066.509685* 0.0030 FIRE: 38 16:02:37 -1066.509687* 0.0028 FIRE: 39 16:02:37 -1066.509690* 0.0025 FIRE: 40 16:02:37 -1066.509693* 0.0022 FIRE: 41 16:02:37 -1066.509696* 0.0018 FIRE: 42 16:02:37 -1066.509699* 0.0014 FIRE: 43 16:02:37 -1066.509702* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695781 Iterations: 428 Function evaluations: 763 Current VFE: 1.6957808630327236 Energy of Supercell: -1072.5000028067989 Unrelaxed Cell Volume: 2935.4396492985597 Current Relaxed Cell Volume: 2930.4680939493223 Current Relaxation Volume: 4.971555349237406 Current Cell: [[ 1.43101988e+01 0.00000000e+00 0.00000000e+00] [-7.16512806e-07 1.43101986e+01 0.00000000e+00] [ 5.15882497e-06 3.89406075e-06 1.43101988e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:40 -1066.514222* 0.0044 FIRE: 1 16:02:40 -1066.514224* 0.0042 FIRE: 2 16:02:40 -1066.514228* 0.0037 FIRE: 3 16:02:40 -1066.514233* 0.0030 FIRE: 4 16:02:40 -1066.514239* 0.0021 FIRE: 5 16:02:40 -1066.514244* 0.0012 FIRE: 6 16:02:40 -1066.514248* 0.0011 FIRE: 7 16:02:40 -1066.514250* 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695753 Iterations: 143 Function evaluations: 326 Current VFE: 1.6957525671446092 Energy of Supercell: -1072.5000028067989 Unrelaxed Cell Volume: 2935.4396492985597 Current Relaxed Cell Volume: 2930.453607118828 Current Relaxation Volume: 4.986042179731612 Current Cell: [[ 1.43101753e+01 0.00000000e+00 0.00000000e+00] [-7.35017132e-07 1.43101751e+01 0.00000000e+00] [ 5.06587816e-06 3.95824008e-06 1.43101751e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:41 -1066.514250* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695753 Iterations: 183 Function evaluations: 381 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:43 -1066.514250* 0.0008 FIRE: 1 16:02:43 -1066.514250* 0.0007 FIRE: 2 16:02:43 -1066.514251* 0.0006 FIRE: 3 16:02:43 -1066.514251* 0.0005 FIRE: 4 16:02:43 -1066.514252* 0.0004 FIRE: 5 16:02:43 -1066.514252* 0.0004 FIRE: 6 16:02:43 -1066.514253* 0.0005 FIRE: 7 16:02:43 -1066.514253* 0.0005 FIRE: 8 16:02:43 -1066.514253* 0.0004 FIRE: 9 16:02:43 -1066.514253* 0.0003 FIRE: 10 16:02:43 -1066.514253* 0.0003 FIRE: 11 16:02:43 -1066.514253* 0.0002 FIRE: 12 16:02:43 -1066.514253* 0.0002 FIRE: 13 16:02:43 -1066.514253* 0.0002 FIRE: 14 16:02:43 -1066.514253* 0.0002 FIRE: 15 16:02:43 -1066.514253* 0.0001 FIRE: 16 16:02:43 -1066.514253* 0.0001 FIRE: 17 16:02:43 -1066.514253* 0.0000 FIRE: 18 16:02:43 -1066.514253* 0.0000 FIRE: 19 16:02:43 -1066.514253* 0.0000 FIRE: 20 16:02:43 -1066.514253* 0.0000 Optimization terminated successfully. Current function value: 1.695750 Iterations: 196 Function evaluations: 457 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.695749757965359 Vacancy Formation Energy (unrelaxed): 1.999263515396251 Unrelaxed Cell Volume: 2935.4396492985597 Relaxed Cell Volume: 2930.453607118828 Relaxation Volume: 4.986042179731612 Relaxed Cell Vector: [14.310173673155148, -8.110483118334698e-07, 14.310172509336088, 4.2729604897239046e-06, 4.081505190701585e-06, 14.310173794227449] Unrelaxed Cell Vector: [14.318286627531055, 0.0, 14.318286627531055, 0.0, 0.0, 14.318286627531055] Relaxed Cell: [[ 1.43101737e+01 0.00000000e+00 0.00000000e+00] [-8.11048312e-07 1.43101725e+01 0.00000000e+00] [ 4.27296049e-06 4.08150519e-06 1.43101738e+01]] Unrelaxed Cell: [[14.31828663 0. 0. ] [ 0. 14.31828663 0. ] [ 0. 0. 14.31828663]] Supercell Size: 6 Unrelaxed Cell: [[17.18194395 0. 0. ] [ 0. 17.18194395 0. ] [ 0. 0. 17.18194395]] Unrelaxed Cell Vector: [17.18194395303727, 0.0, 17.18194395303727, 0.0, 0.0, 17.18194395303727] Unrelaxed Cell Energy: -1853.2800048501351 Energy of Unrelaxed Cell With Vacancy: -1853.2800048501351 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:45 -1846.990741* 0.4779 FIRE: 1 16:02:45 -1847.013554* 0.4483 FIRE: 2 16:02:45 -1847.054002* 0.3916 FIRE: 3 16:02:45 -1847.103200* 0.3126 FIRE: 4 16:02:45 -1847.162314* 0.3781 FIRE: 5 16:02:45 -1847.224592* 0.1968 FIRE: 6 16:02:45 -1847.258694* 0.1040 FIRE: 7 16:02:45 -1847.271726* 0.0809 FIRE: 8 16:02:45 -1847.270601* 0.1270 FIRE: 9 16:02:45 -1847.271343* 0.1244 FIRE: 10 16:02:45 -1847.272767* 0.1191 FIRE: 11 16:02:45 -1847.274761* 0.1113 FIRE: 12 16:02:45 -1847.277169* 0.1011 FIRE: 13 16:02:45 -1847.279805* 0.0888 FIRE: 14 16:02:45 -1847.282468* 0.0745 FIRE: 15 16:02:45 -1847.284961* 0.0586 FIRE: 16 16:02:45 -1847.287314* 0.0397 FIRE: 17 16:02:45 -1847.289219* 0.0180 FIRE: 18 16:02:45 -1847.290360* 0.0099 FIRE: 19 16:02:45 -1847.290575* 0.0275 FIRE: 20 16:02:45 -1847.290601* 0.0271 FIRE: 21 16:02:45 -1847.290651* 0.0264 FIRE: 22 16:02:45 -1847.290722* 0.0253 FIRE: 23 16:02:45 -1847.290812* 0.0239 FIRE: 24 16:02:45 -1847.290915* 0.0222 FIRE: 25 16:02:45 -1847.291027* 0.0203 FIRE: 26 16:02:45 -1847.291141* 0.0181 FIRE: 27 16:02:45 -1847.291265* 0.0154 FIRE: 28 16:02:45 -1847.291391* 0.0122 FIRE: 29 16:02:45 -1847.291508* 0.0086 FIRE: 30 16:02:45 -1847.291607* 0.0045 FIRE: 31 16:02:45 -1847.291677* 0.0061 FIRE: 32 16:02:45 -1847.291719* 0.0071 FIRE: 33 16:02:45 -1847.291742* 0.0075 FIRE: 34 16:02:45 -1847.291761* 0.0086 FIRE: 35 16:02:45 -1847.291787* 0.0092 FIRE: 36 16:02:45 -1847.291823* 0.0083 FIRE: 37 16:02:45 -1847.291853* 0.0059 FIRE: 38 16:02:45 -1847.291853* 0.0027 FIRE: 39 16:02:45 -1847.291857* 0.0027 FIRE: 40 16:02:45 -1847.291863* 0.0025 FIRE: 41 16:02:45 -1847.291872* 0.0023 FIRE: 42 16:02:45 -1847.291882* 0.0020 FIRE: 43 16:02:45 -1847.291893* 0.0019 FIRE: 44 16:02:45 -1847.291903* 0.0017 FIRE: 45 16:02:45 -1847.291912* 0.0015 FIRE: 46 16:02:45 -1847.291921* 0.0012 FIRE: 47 16:02:45 -1847.291928* 0.0011 FIRE: 48 16:02:45 -1847.291933* 0.0010 FIRE: 49 16:02:45 -1847.291937* 0.0011 FIRE: 50 16:02:45 -1847.291939* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695433 Iterations: 450 Function evaluations: 784 Current VFE: 1.6954327546222885 Energy of Supercell: -1853.2800048501351 Unrelaxed Cell Volume: 5072.439713987916 Current Relaxed Cell Volume: 5067.457494931326 Current Relaxation Volume: 4.9822190565892015 Current Cell: [[ 1.71763174e+01 0.00000000e+00 0.00000000e+00] [-3.26781029e-06 1.71763159e+01 0.00000000e+00] [ 2.50814735e-06 1.77579249e-05 1.71763166e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:50 -1847.294572* 0.0025 FIRE: 1 16:02:50 -1847.294573* 0.0024 FIRE: 2 16:02:51 -1847.294576* 0.0020 FIRE: 3 16:02:51 -1847.294578* 0.0015 FIRE: 4 16:02:51 -1847.294581* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695424 Iterations: 183 Function evaluations: 385 Current VFE: 1.6954242225415328 Energy of Supercell: -1853.2800048501351 Unrelaxed Cell Volume: 5072.439713987916 Current Relaxed Cell Volume: 5067.453691805985 Current Relaxation Volume: 4.986022181930821 Current Cell: [[ 1.71763125e+01 0.00000000e+00 0.00000000e+00] [-4.65023868e-06 1.71763120e+01 0.00000000e+00] [ 3.48341551e-06 6.75316294e-07 1.71763125e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:53 -1847.294581* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695424 Iterations: 184 Function evaluations: 364 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:56 -1847.294581* 0.0009 FIRE: 1 16:02:56 -1847.294581* 0.0009 FIRE: 2 16:02:56 -1847.294581* 0.0007 FIRE: 3 16:02:56 -1847.294582* 0.0006 FIRE: 4 16:02:56 -1847.294582* 0.0004 FIRE: 5 16:02:56 -1847.294582* 0.0001 FIRE: 6 16:02:56 -1847.294582* 0.0001 FIRE: 7 16:02:56 -1847.294582* 0.0001 FIRE: 8 16:02:56 -1847.294582* 0.0001 FIRE: 9 16:02:56 -1847.294582* 0.0001 FIRE: 10 16:02:56 -1847.294582* 0.0001 FIRE: 11 16:02:56 -1847.294582* 0.0001 FIRE: 12 16:02:56 -1847.294582* 0.0001 FIRE: 13 16:02:56 -1847.294582* 0.0001 FIRE: 14 16:02:56 -1847.294582* 0.0000 FIRE: 15 16:02:56 -1847.294582* 0.0000 FIRE: 16 16:02:56 -1847.294582* 0.0000 FIRE: 17 16:02:56 -1847.294582* 0.0000 FIRE: 18 16:02:56 -1847.294582* 0.0000 FIRE: 19 16:02:56 -1847.294582* 0.0000 FIRE: 20 16:02:56 -1847.294582* 0.0000 Optimization terminated successfully. Current function value: 1.695423 Iterations: 185 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.69542250087693 Vacancy Formation Energy (unrelaxed): 1.9992635153969331 Unrelaxed Cell Volume: 5072.439713987916 Relaxed Cell Volume: 5067.453691805985 Relaxation Volume: 4.986022181930821 Relaxed Cell Vector: [17.176310050132795, -4.5677977892887485e-06, 17.176310453275804, 3.514361287378083e-06, 6.955254834011973e-07, 17.176310147245662] Unrelaxed Cell Vector: [17.18194395303727, 0.0, 17.18194395303727, 0.0, 0.0, 17.18194395303727] Relaxed Cell: [[ 1.71763101e+01 0.00000000e+00 0.00000000e+00] [-4.56779779e-06 1.71763105e+01 0.00000000e+00] [ 3.51436129e-06 6.95525483e-07 1.71763101e+01]] Unrelaxed Cell: [[17.18194395 0. 0. ] [ 0. 17.18194395 0. ] [ 0. 0. 17.18194395]] Supercell Size: 7 Unrelaxed Cell: [[20.04560128 0. 0. ] [ 0. 20.04560128 0. ] [ 0. 0. 20.04560128]] Unrelaxed Cell Vector: [20.04560127854348, 0.0, 20.04560127854348, 0.0, 0.0, 20.04560127854348] Unrelaxed Cell Energy: -2942.940007701865 Energy of Unrelaxed Cell With Vacancy: -2942.940007701865 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:59 -2936.650744* 0.4779 FIRE: 1 16:02:59 -2936.673557* 0.4483 FIRE: 2 16:02:59 -2936.714005* 0.3916 FIRE: 3 16:02:59 -2936.763203* 0.3126 FIRE: 4 16:02:59 -2936.822317* 0.3781 FIRE: 5 16:02:59 -2936.884595* 0.1968 FIRE: 6 16:02:59 -2936.918696* 0.1040 FIRE: 7 16:02:59 -2936.931730* 0.0809 FIRE: 8 16:02:59 -2936.930610* 0.1271 FIRE: 9 16:02:59 -2936.931352* 0.1244 FIRE: 10 16:02:59 -2936.932778* 0.1191 FIRE: 11 16:02:59 -2936.934774* 0.1113 FIRE: 12 16:02:59 -2936.937186* 0.1011 FIRE: 13 16:02:59 -2936.939828* 0.0888 FIRE: 14 16:02:59 -2936.942498* 0.0745 FIRE: 15 16:02:59 -2936.945003* 0.0586 FIRE: 16 16:02:59 -2936.947373* 0.0397 FIRE: 17 16:02:59 -2936.949309* 0.0181 FIRE: 18 16:02:59 -2936.950505* 0.0099 FIRE: 19 16:02:59 -2936.950816* 0.0274 FIRE: 20 16:02:59 -2936.950845* 0.0270 FIRE: 21 16:02:59 -2936.950901* 0.0263 FIRE: 22 16:02:59 -2936.950982* 0.0253 FIRE: 23 16:02:59 -2936.951084* 0.0239 FIRE: 24 16:02:59 -2936.951202* 0.0222 FIRE: 25 16:02:59 -2936.951332* 0.0202 FIRE: 26 16:02:59 -2936.951467* 0.0180 FIRE: 27 16:02:59 -2936.951617* 0.0154 FIRE: 28 16:02:59 -2936.951774* 0.0122 FIRE: 29 16:02:59 -2936.951931* 0.0087 FIRE: 30 16:02:59 -2936.952078* 0.0047 FIRE: 31 16:02:59 -2936.952204* 0.0063 FIRE: 32 16:02:59 -2936.952309* 0.0075 FIRE: 33 16:02:59 -2936.952400* 0.0080 FIRE: 34 16:02:59 -2936.952489* 0.0082 FIRE: 35 16:02:59 -2936.952585* 0.0086 FIRE: 36 16:02:59 -2936.952684* 0.0074 FIRE: 37 16:02:59 -2936.952761* 0.0045 FIRE: 38 16:02:59 -2936.952780* 0.0020 FIRE: 39 16:02:59 -2936.952783* 0.0019 FIRE: 40 16:02:59 -2936.952787* 0.0017 FIRE: 41 16:02:59 -2936.952794* 0.0015 FIRE: 42 16:02:59 -2936.952801* 0.0013 FIRE: 43 16:02:59 -2936.952809* 0.0012 FIRE: 44 16:02:59 -2936.952816* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695528 Iterations: 434 Function evaluations: 764 Current VFE: 1.6955283129500458 Energy of Supercell: -2942.940007701865 Unrelaxed Cell Volume: 8054.846397675256 Current Relaxed Cell Volume: 8049.859139888742 Current Relaxation Volume: 4.987257786514419 Current Cell: [[ 2.00414630e+01 0.00000000e+00 0.00000000e+00] [ 3.59536418e-07 2.00414627e+01 0.00000000e+00] [-6.84012512e-08 -6.17411710e-07 2.00414641e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:06 -2936.954479* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695528 Iterations: 114 Function evaluations: 289 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:08 -2936.954479* 0.0010 FIRE: 1 16:03:08 -2936.954481* 0.0009 FIRE: 2 16:03:08 -2936.954484* 0.0009 FIRE: 3 16:03:08 -2936.954488* 0.0008 FIRE: 4 16:03:08 -2936.954492* 0.0007 FIRE: 5 16:03:08 -2936.954495* 0.0006 FIRE: 6 16:03:08 -2936.954498* 0.0005 FIRE: 7 16:03:08 -2936.954500* 0.0004 FIRE: 8 16:03:08 -2936.954502* 0.0004 FIRE: 9 16:03:08 -2936.954503* 0.0003 FIRE: 10 16:03:08 -2936.954503* 0.0003 FIRE: 11 16:03:08 -2936.954503* 0.0003 FIRE: 12 16:03:08 -2936.954503* 0.0002 FIRE: 13 16:03:08 -2936.954503* 0.0002 FIRE: 14 16:03:08 -2936.954503* 0.0002 FIRE: 15 16:03:08 -2936.954503* 0.0002 FIRE: 16 16:03:08 -2936.954504* 0.0002 FIRE: 17 16:03:08 -2936.954504* 0.0002 FIRE: 18 16:03:08 -2936.954504* 0.0002 FIRE: 19 16:03:08 -2936.954504* 0.0001 FIRE: 20 16:03:08 -2936.954504* 0.0001 Optimization terminated successfully. Current function value: 1.695504 Iterations: 165 Function evaluations: 411 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.6955038171608976 Vacancy Formation Energy (unrelaxed): 1.99926351539807 Unrelaxed Cell Volume: 8054.846397675256 Relaxed Cell Volume: 8049.859139888742 Relaxation Volume: 4.987257786514419 Relaxed Cell Vector: [20.041463072092505, 3.6527183771148886e-07, 20.041463261784536, -6.924495037205767e-08, -6.245455679192926e-07, 20.041463409749788] Unrelaxed Cell Vector: [20.04560127854348, 0.0, 20.04560127854348, 0.0, 0.0, 20.04560127854348] Relaxed Cell: [[ 2.00414631e+01 0.00000000e+00 0.00000000e+00] [ 3.65271838e-07 2.00414633e+01 0.00000000e+00] [-6.92449504e-08 -6.24545568e-07 2.00414634e+01]] Unrelaxed Cell: [[20.04560128 0. 0. ] [ 0. 20.04560128 0. ] [ 0. 0. 20.04560128]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.999263515396251, 1.9992635153969331, 1.99926351539807] Formation Energy By Size: [1.695749757965359, 1.69542250087693, 1.6955038171608976] Relaxation Volume By Size: [4.986042179731612, 4.986022181930821, 4.987257786514419] [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: [1.99926352 1.99926352] Fitting Results: (array([ 1.99926352e+00, -2.02459108e-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: [1.69574976 1.6954225 ] Fitting Results: (array([1.69497297, 0.09709826]), 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: [4.98604218 4.98602218] Fitting Results: (array([4.98599471, 0.00593341]), 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: [1.99926352 1.99926352] Fitting Results: (array([ 1.99926352e+00, -6.63144151e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.6954225 1.69550382] Fitting Results: (array([ 1.69564212, -0.04743749]), 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: [4.98602218 4.98725779] Fitting Results: (array([ 4.98935929, -0.72081474]), 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: [1.99926352 1.99926352 1.99926352] Fitting Results: (array([ 1.99926352e+00, -3.36259577e-10]), array([1.76425004e-25]), 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: [1.69574976 1.6954225 1.69550382] Fitting Results: (array([1.69527295, 0.05514473]), array([1.73670985e-08]), 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: [4.98604218 4.98602218 4.98725779] Fitting Results: (array([ 4.98750304, -0.20501541]), array([4.39080975e-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: [1.99926352 1.99926352 1.99926352] Fitting Results: (array([ 1.99926352e+00, -3.13392567e-09, 1.19264893e-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: [1.69574976 1.6954225 1.69550382] Fitting Results: (array([ 1.69634364, -0.82262266, 3.74193457]), 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: [4.98604218 4.98602218 4.98725779] Fitting Results: (array([ 4.99288666, -4.61856611, 18.81502788]), 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: [1.99926352 1.99926352 1.99926352] Fitting Results: (array([ 1.99926352e+00, -1.79028599e-09, 2.79587489e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.69574976 1.6954225 1.69550382] Fitting Results: (array([ 1.69615115, -0.40105587, 8.77205404]), 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: [4.98604218 4.98602218 4.98725779] Fitting Results: (array([ 4.99191876, -2.49886288, 44.10724937]), 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: [1.99926352 1.99926352 1.99926352] Fitting Results: (array([ 1.99926352e+00, -1.34681691e-09, 9.06023237e-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: [1.69574976 1.6954225 1.69550382] Fitting Results: (array([ 1.6960258 , -0.26191751, 28.426468 ]), 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: [4.98604218 4.98602218 4.98725779] Fitting Results: (array([ 4.99128852, -1.79925357, 142.93269365]), 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: [[1.9992635153978706, 1.9992635154000036], [1.9992635153988274], [1.9992635154022391], [1.9992635154016256], [1.9992635154012273]] Formation Energy Fits By Size: [[1.6949729719093078, 1.6956421188722126], [1.6952729488679508], [1.6963436439139679], [1.6961511476655642], [1.6960258040573652]] Relaxation Volume Fits By Size: [[4.98599471242424, 4.989359287223531], [4.987503043136878], [4.99288666402924], [4.991918763011614], [4.991288515892853]] [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" 1.9992635154000036 "source-unit" "eV" "source-std-uncert-value" 2.4495789148204596e-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" 2.863657325506211 "source-unit" "angstrom" } "host-b" { "source-value" 2.863657325506211 "source-unit" "angstrom" } "host-c" { "source-value" 2.863657325506211 "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" 4.290000011227214 "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" 2.863657325506211 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863657325506211 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863657325506211 "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" 1.6956421188722126 "source-unit" "eV" "source-std-uncert-value" 0.0007019525823698448 } "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" 2.863657325506211 "source-unit" "angstrom" } "host-b" { "source-value" 2.863657325506211 "source-unit" "angstrom" } "host-c" { "source-value" 2.863657325506211 "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" 4.290000011227214 "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" 2.863657325506211 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863657325506211 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863657325506211 "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" 4.989359287223531 "source-unit" "angstrom^3" "source-std-uncert-value" 0.003527428510573576 } "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" 2.863657325506211 "source-unit" "angstrom" } "host-b" { "source-value" 2.863657325506211 "source-unit" "angstrom" } "host-c" { "source-value" 2.863657325506211 "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" ] } } ]