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_LeeLee_2010_FeAl__MO_332211522050_002 [2.863657310605049] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.31828655 0. 0. ] [ 0. 14.31828655 0. ] [ 0. 0. 14.31828655]] Unrelaxed Cell Vector: [14.318286553025246, 0.0, 14.318286553025246, 0.0, 0.0, 14.318286553025246] Unrelaxed Cell Energy: -1072.5000028068093 Energy of Unrelaxed Cell With Vacancy: -1072.5000028068093 ========== 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 -1066.478686* 0.1040 FIRE: 7 16:02:36 -1066.491686* 0.0808 FIRE: 8 16:02:36 -1066.490472* 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 16:02:36 -1066.508926* 0.0275 FIRE: 21 16:02:36 -1066.508966* 0.0268 FIRE: 22 16:02:36 -1066.509023* 0.0257 FIRE: 23 16:02:36 -1066.509094* 0.0243 FIRE: 24 16:02:36 -1066.509175* 0.0225 FIRE: 25 16:02:36 -1066.509261* 0.0205 FIRE: 26 16:02:36 -1066.509348* 0.0182 FIRE: 27 16:02:36 -1066.509440* 0.0155 FIRE: 28 16:02:36 -1066.509530* 0.0121 FIRE: 29 16:02:36 -1066.509607* 0.0083 FIRE: 30 16:02:36 -1066.509659* 0.0040 FIRE: 31 16:02:36 -1066.509676* 0.0037 FIRE: 32 16:02:36 -1066.509676* 0.0037 FIRE: 33 16:02:36 -1066.509677* 0.0036 FIRE: 34 16:02:36 -1066.509679* 0.0035 FIRE: 35 16:02:36 -1066.509681* 0.0034 FIRE: 36 16:02:36 -1066.509683* 0.0032 FIRE: 37 16:02:36 -1066.509685* 0.0030 FIRE: 38 16:02:36 -1066.509687* 0.0028 FIRE: 39 16:02:36 -1066.509690* 0.0025 FIRE: 40 16:02:36 -1066.509693* 0.0022 FIRE: 41 16:02:36 -1066.509696* 0.0018 FIRE: 42 16:02:36 -1066.509699* 0.0014 FIRE: 43 16:02:36 -1066.509702* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695781 Iterations: 278 Function evaluations: 537 Current VFE: 1.6957809194161655 Energy of Supercell: -1072.5000028068093 Unrelaxed Cell Volume: 2935.4396034745105 Current Relaxed Cell Volume: 2930.46802957576 Current Relaxation Volume: 4.971573898750648 Current Cell: [[ 1.43101983e+01 0.00000000e+00 0.00000000e+00] [-1.03682215e-05 1.43101987e+01 0.00000000e+00] [ 3.04643310e-05 9.74177733e-05 1.43101990e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:39 -1066.514222* 0.0045 FIRE: 1 16:02:39 -1066.514224* 0.0042 FIRE: 2 16:02:39 -1066.514228* 0.0037 FIRE: 3 16:02:39 -1066.514233* 0.0030 FIRE: 4 16:02:39 -1066.514239* 0.0021 FIRE: 5 16:02:39 -1066.514244* 0.0012 FIRE: 6 16:02:39 -1066.514247* 0.0011 FIRE: 7 16:02:39 -1066.514250* 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695753 Iterations: 287 Function evaluations: 544 Current VFE: 1.6957525683526455 Energy of Supercell: -1072.5000028068093 Unrelaxed Cell Volume: 2935.4396034745105 Current Relaxed Cell Volume: 2930.4536525362328 Current Relaxation Volume: 4.9859509382777105 Current Cell: [[ 1.43101752e+01 0.00000000e+00 0.00000000e+00] [-1.53280980e-05 1.43101752e+01 0.00000000e+00] [ 6.27095552e-07 8.68626131e-07 1.43101754e+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: 160 Function evaluations: 348 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* 0.0005 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* 0.0003 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: 211 Function evaluations: 470 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.6957497578232505 Vacancy Formation Energy (unrelaxed): 1.9992634649104275 Unrelaxed Cell Volume: 2935.4396034745105 Relaxed Cell Volume: 2930.4536525362328 Relaxation Volume: 4.9859509382777105 Relaxed Cell Vector: [14.310173295466772, 3.4363055615907265e-07, 14.310173052987, 1.0250280478583177e-06, 6.202261690683833e-07, 14.310173622179253] Unrelaxed Cell Vector: [14.318286553025246, 0.0, 14.318286553025246, 0.0, 0.0, 14.318286553025246] Relaxed Cell: [[1.43101733e+01 0.00000000e+00 0.00000000e+00] [3.43630556e-07 1.43101731e+01 0.00000000e+00] [1.02502805e-06 6.20226169e-07 1.43101736e+01]] Unrelaxed Cell: [[14.31828655 0. 0. ] [ 0. 14.31828655 0. ] [ 0. 0. 14.31828655]] Supercell Size: 6 Unrelaxed Cell: [[17.18194386 0. 0. ] [ 0. 17.18194386 0. ] [ 0. 0. 17.18194386]] Unrelaxed Cell Vector: [17.181943863630295, 0.0, 17.181943863630295, 0.0, 0.0, 17.181943863630295] Unrelaxed Cell Energy: -1853.2800048501588 Energy of Unrelaxed Cell With Vacancy: -1853.2800048501588 ========== 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 -1847.270602* 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 -1847.290723* 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 -1847.291854* 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 -1847.291934* 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: 274 Function evaluations: 544 Current VFE: 1.6954327797416227 Energy of Supercell: -1853.2800048501588 Unrelaxed Cell Volume: 5072.43963480395 Current Relaxed Cell Volume: 5067.457448542316 Current Relaxation Volume: 4.982186261633615 Current Cell: [[1.71763164e+01 0.00000000e+00 0.00000000e+00] [3.26560313e-05 1.71763170e+01 0.00000000e+00] [4.81810000e-05 2.85094526e-05 1.71763164e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:49 -1847.294572* 0.0025 FIRE: 1 16:02:49 -1847.294573* 0.0024 FIRE: 2 16:02:49 -1847.294576* 0.0020 FIRE: 3 16:02:49 -1847.294578* 0.0015 FIRE: 4 16:02:49 -1847.294581* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695424 Iterations: 284 Function evaluations: 530 Current VFE: 1.6954242223582696 Energy of Supercell: -1853.2800048501588 Unrelaxed Cell Volume: 5072.43963480395 Current Relaxed Cell Volume: 5067.453848296622 Current Relaxation Volume: 4.985786507328157 Current Cell: [[ 1.71763124e+01 0.00000000e+00 0.00000000e+00] [-1.84890230e-07 1.71763126e+01 0.00000000e+00] [ 1.88904006e-07 1.94170150e-07 1.71763126e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:52 -1847.294581* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695424 Iterations: 97 Function evaluations: 259 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:54 -1847.294581* 0.0009 FIRE: 1 16:02:54 -1847.294581* 0.0009 FIRE: 2 16:02:54 -1847.294581* 0.0007 FIRE: 3 16:02:54 -1847.294582* 0.0006 FIRE: 4 16:02:54 -1847.294582* 0.0004 FIRE: 5 16:02:54 -1847.294582* 0.0001 FIRE: 6 16:02:54 -1847.294582* 0.0001 FIRE: 7 16:02:54 -1847.294582* 0.0001 FIRE: 8 16:02:54 -1847.294582* 0.0001 FIRE: 9 16:02:54 -1847.294582* 0.0001 FIRE: 10 16:02:54 -1847.294582* 0.0001 FIRE: 11 16:02:54 -1847.294582* 0.0001 FIRE: 12 16:02:54 -1847.294582* 0.0001 FIRE: 13 16:02:54 -1847.294582* 0.0001 FIRE: 14 16:02:54 -1847.294582* 0.0000 FIRE: 15 16:02:54 -1847.294582* 0.0000 FIRE: 16 16:02:54 -1847.294582* 0.0000 FIRE: 17 16:02:54 -1847.294582* 0.0000 FIRE: 18 16:02:54 -1847.294582* 0.0000 FIRE: 19 16:02:54 -1847.294582* 0.0000 FIRE: 20 16:02:54 -1847.294582* 0.0000 Optimization terminated successfully. Current function value: 1.695423 Iterations: 173 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.695422500715722 Vacancy Formation Energy (unrelaxed): 1.9992634649092906 Unrelaxed Cell Volume: 5072.43963480395 Relaxed Cell Volume: 5067.453848296622 Relaxation Volume: 4.985786507328157 Relaxed Cell Vector: [17.17631029447236, -1.8960930335739732e-07, 17.176310261298873, 1.9421831180750612e-07, 1.9648088951048039e-07, 17.17631010414657] Unrelaxed Cell Vector: [17.181943863630295, 0.0, 17.181943863630295, 0.0, 0.0, 17.181943863630295] Relaxed Cell: [[ 1.71763103e+01 0.00000000e+00 0.00000000e+00] [-1.89609303e-07 1.71763103e+01 0.00000000e+00] [ 1.94218312e-07 1.96480890e-07 1.71763101e+01]] Unrelaxed Cell: [[17.18194386 0. 0. ] [ 0. 17.18194386 0. ] [ 0. 0. 17.18194386]] Supercell Size: 7 Unrelaxed Cell: [[20.04560117 0. 0. ] [ 0. 20.04560117 0. ] [ 0. 0. 20.04560117]] Unrelaxed Cell Vector: [20.045601174235344, 0.0, 20.045601174235344, 0.0, 0.0, 20.045601174235344] Unrelaxed Cell Energy: -2942.9400077019627 Energy of Unrelaxed Cell With Vacancy: -2942.9400077019627 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:57 -2936.650744* 0.4779 FIRE: 1 16:02:57 -2936.673557* 0.4483 FIRE: 2 16:02:57 -2936.714005* 0.3916 FIRE: 3 16:02:57 -2936.763203* 0.3126 FIRE: 4 16:02:57 -2936.822317* 0.3781 FIRE: 5 16:02:57 -2936.884595* 0.1968 FIRE: 6 16:02:57 -2936.918696* 0.1040 FIRE: 7 16:02:57 -2936.931730* 0.0809 FIRE: 8 16:02:57 -2936.930610* 0.1271 FIRE: 9 16:02:57 -2936.931352* 0.1244 FIRE: 10 16:02:57 -2936.932778* 0.1191 FIRE: 11 16:02:57 -2936.934774* 0.1113 FIRE: 12 16:02:57 -2936.937186* 0.1011 FIRE: 13 16:02:57 -2936.939828* 0.0888 FIRE: 14 16:02:57 -2936.942498* 0.0745 FIRE: 15 16:02:57 -2936.945003* 0.0586 FIRE: 16 16:02:57 -2936.947373* 0.0397 FIRE: 17 16:02:57 -2936.949309* 0.0181 FIRE: 18 16:02:57 -2936.950505* 0.0099 FIRE: 19 16:02:57 -2936.950816* 0.0274 FIRE: 20 16:02:57 -2936.950845* 0.0270 FIRE: 21 16:02:57 -2936.950901* 0.0263 FIRE: 22 16:02:57 -2936.950982* 0.0253 FIRE: 23 16:02:57 -2936.951084* 0.0239 FIRE: 24 16:02:57 -2936.951202* 0.0222 FIRE: 25 16:02:57 -2936.951332* 0.0202 FIRE: 26 16:02:57 -2936.951467* 0.0180 FIRE: 27 16:02:57 -2936.951617* 0.0154 FIRE: 28 16:02:57 -2936.951774* 0.0122 FIRE: 29 16:02:57 -2936.951932* 0.0087 FIRE: 30 16:02:57 -2936.952078* 0.0047 FIRE: 31 16:02:57 -2936.952204* 0.0063 FIRE: 32 16:02:57 -2936.952309* 0.0075 FIRE: 33 16:02:57 -2936.952400* 0.0080 FIRE: 34 16:02:57 -2936.952489* 0.0082 FIRE: 35 16:02:57 -2936.952585* 0.0086 FIRE: 36 16:02:57 -2936.952684* 0.0074 FIRE: 37 16:02:57 -2936.952761* 0.0045 FIRE: 38 16:02:57 -2936.952780* 0.0020 FIRE: 39 16:02:57 -2936.952783* 0.0019 FIRE: 40 16:02:57 -2936.952788* 0.0017 FIRE: 41 16:02:57 -2936.952794* 0.0015 FIRE: 42 16:02:57 -2936.952801* 0.0013 FIRE: 43 16:02:57 -2936.952809* 0.0012 FIRE: 44 16:02:57 -2936.952816* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695528 Iterations: 401 Function evaluations: 718 Current VFE: 1.6955283131719625 Energy of Supercell: -2942.9400077019627 Unrelaxed Cell Volume: 8054.8462719340505 Current Relaxed Cell Volume: 8049.858103296143 Current Relaxation Volume: 4.98816863790762 Current Cell: [[ 2.00414622e+01 0.00000000e+00 0.00000000e+00] [-4.89690403e-07 2.00414623e+01 0.00000000e+00] [ 1.90242468e-06 -1.37536921e-06 2.00414627e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:04 -2936.954479* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.695528 Iterations: 127 Function evaluations: 304 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:06 -2936.954479* 0.0010 FIRE: 1 16:03:06 -2936.954481* 0.0009 FIRE: 2 16:03:06 -2936.954484* 0.0009 FIRE: 3 16:03:06 -2936.954488* 0.0008 FIRE: 4 16:03:06 -2936.954492* 0.0007 FIRE: 5 16:03:06 -2936.954495* 0.0006 FIRE: 6 16:03:06 -2936.954498* 0.0005 FIRE: 7 16:03:06 -2936.954500* 0.0004 FIRE: 8 16:03:06 -2936.954502* 0.0004 FIRE: 9 16:03:06 -2936.954503* 0.0003 FIRE: 10 16:03:06 -2936.954503* 0.0003 FIRE: 11 16:03:06 -2936.954503* 0.0003 FIRE: 12 16:03:06 -2936.954503* 0.0002 FIRE: 13 16:03:06 -2936.954503* 0.0002 FIRE: 14 16:03:06 -2936.954503* 0.0002 FIRE: 15 16:03:06 -2936.954503* 0.0002 FIRE: 16 16:03:06 -2936.954504* 0.0002 FIRE: 17 16:03:06 -2936.954504* 0.0002 FIRE: 18 16:03:06 -2936.954504* 0.0002 FIRE: 19 16:03:06 -2936.954504* 0.0001 FIRE: 20 16:03:06 -2936.954504* 0.0001 Optimization terminated successfully. Current function value: 1.695504 Iterations: 160 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.695503817341887 Vacancy Formation Energy (unrelaxed): 1.9992634649111096 Unrelaxed Cell Volume: 8054.8462719340505 Relaxed Cell Volume: 8049.858103296143 Relaxation Volume: 4.98816863790762 Relaxed Cell Vector: [20.04146293371656, -5.04578392935184e-07, 20.041463407323093, 1.957090420747119e-06, -1.3454135390412183e-06, 20.04146348683812] Unrelaxed Cell Vector: [20.045601174235344, 0.0, 20.045601174235344, 0.0, 0.0, 20.045601174235344] Relaxed Cell: [[ 2.00414629e+01 0.00000000e+00 0.00000000e+00] [-5.04578393e-07 2.00414634e+01 0.00000000e+00] [ 1.95709042e-06 -1.34541354e-06 2.00414635e+01]] Unrelaxed Cell: [[20.04560117 0. 0. ] [ 0. 20.04560117 0. ] [ 0. 0. 20.04560117]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.9992634649104275, 1.9992634649092906, 1.9992634649111096] Formation Energy By Size: [1.6957497578232505, 1.695422500715722, 1.695503817341887] Relaxation Volume By Size: [4.9859509382777105, 4.985786507328157, 4.98816863790762] [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: [1.99926346 1.99926346] Fitting Results: (array([1.99926346e+00, 3.37183396e-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: [4.98595094 4.98578651] Fitting Results: (array([4.98556064, 0.0487872 ]), 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: [1.99926346 1.99926346] Fitting Results: (array([ 1.99926346e+00, -1.06139702e-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: [1.6954225 1.69550382] Fitting Results: (array([ 1.69564212, -0.04743769]), 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: [4.98578651 4.98816864] Fitting Results: (array([ 4.99222014, -1.3896637 ]), 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: [1.99926346 1.99926346 1.99926346] Fitting Results: (array([ 1.99926346e+00, -6.86257344e-11]), array([1.62577362e-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: [1.69574976 1.6954225 1.69550382] Fitting Results: (array([1.69527295, 0.05514468]), array([1.73671478e-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: [4.98595094 4.98578651 4.98816864] Fitting Results: (array([ 4.98854608, -0.3687433 ]), array([1.72015203e-06]), 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: [1.99926346 1.99926346 1.99926346] Fitting Results: (array([ 1.99926346e+00, -8.56132697e-09, 3.62045032e-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([ 1.69634365, -0.82262396, 3.74193989]), 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: [4.98595094 4.98578651 4.98816864] Fitting Results: (array([ 4.99920186, -9.10447378, 37.24054021]), 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: [1.99926346 1.99926346 1.99926346] Fitting Results: (array([ 1.99926346e+00, -4.48252343e-09, 8.48726380e-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, -0.40105658, 8.7720665 ]), 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: [4.98595094 4.98578651 4.98816864] Fitting Results: (array([ 4.9972861 , -4.90895019, 87.30137442]), 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: [1.99926346 1.99926346 1.99926346] Fitting Results: (array([ 1.99926346e+00, -3.13631188e-09, 2.75035849e-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: [1.69574976 1.6954225 1.69550382] Fitting Results: (array([ 1.69602581, -0.26191801, 28.42650837]), 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: [4.98595094 4.98578651 4.98816864] Fitting Results: (array([ 4.99603865, -3.52421512, 282.90634267]), 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: [[1.9992634649077297, 1.9992634649142038], [1.999263464910632], [1.9992634649209906], [1.9992634649191283], [1.9992634649179162]] Formation Energy Fits By Size: [[1.6949729717218642, 1.695642119635207], [1.695272949106586], [1.6963436456733885], [1.6961511491515688], [1.6960258053653352]] Relaxation Volume Fits By Size: [[4.985560640639211, 4.992220135586076], [4.988546076053257], [4.9992018641593985], [4.997286099963191], [4.996038653330839]] [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" 1.9992634649142038 "source-unit" "eV" "source-std-uncert-value" 2.4495830075467013e-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" 2.863657310605049 "source-unit" "angstrom" } "host-b" { "source-value" 2.863657310605049 "source-unit" "angstrom" } "host-c" { "source-value" 2.863657310605049 "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" 4.290000011227216 "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" 2.863657310605049 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863657310605049 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863657310605049 "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" 1.695642119635207 "source-unit" "eV" "source-std-uncert-value" 0.000701953579617447 } "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" 2.863657310605049 "source-unit" "angstrom" } "host-b" { "source-value" 2.863657310605049 "source-unit" "angstrom" } "host-c" { "source-value" 2.863657310605049 "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" 4.290000011227216 "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" 2.863657310605049 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863657310605049 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863657310605049 "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" 4.992220135586076 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00706044169776759 } "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" 2.863657310605049 "source-unit" "angstrom" } "host-b" { "source-value" 2.863657310605049 "source-unit" "angstrom" } "host-c" { "source-value" 2.863657310605049 "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" ] } } ]