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: Pb fcc EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 [4.909122220426797] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[19.63648888 0. 0. ] [ 0. 19.63648888 0. ] [ 0. 0. 19.63648888]] Unrelaxed Cell Vector: [19.636488881707187, 0.0, 19.636488881707187, 0.0, 0.0, 19.636488881707187] Unrelaxed Cell Energy: -519.6810035800495 Energy of Unrelaxed Cell With Vacancy: -519.6810035800495 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:01 -517.218741* 0.0798 FIRE: 1 13:36:01 -517.221666* 0.0788 FIRE: 2 13:36:01 -517.227354* 0.0768 FIRE: 3 13:36:01 -517.235492* 0.0738 FIRE: 4 13:36:01 -517.245626* 0.0697 FIRE: 5 13:36:01 -517.257196* 0.0647 FIRE: 6 13:36:01 -517.269573* 0.0588 FIRE: 7 13:36:01 -517.282096* 0.0520 FIRE: 8 13:36:01 -517.295321* 0.0437 FIRE: 9 13:36:01 -517.308218* 0.0335 FIRE: 10 13:36:01 -517.319321* 0.0214 FIRE: 11 13:36:01 -517.326862* 0.0114 FIRE: 12 13:36:01 -517.329389* 0.0134 FIRE: 13 13:36:01 -517.329461* 0.0132 FIRE: 14 13:36:01 -517.329603* 0.0128 FIRE: 15 13:36:01 -517.329808* 0.0123 FIRE: 16 13:36:01 -517.330069* 0.0115 FIRE: 17 13:36:01 -517.330376* 0.0106 FIRE: 18 13:36:01 -517.330718* 0.0095 FIRE: 19 13:36:01 -517.331081* 0.0085 FIRE: 20 13:36:01 -517.331494* 0.0080 FIRE: 21 13:36:01 -517.331945* 0.0073 FIRE: 22 13:36:01 -517.332412* 0.0064 FIRE: 23 13:36:01 -517.332867* 0.0054 FIRE: 24 13:36:01 -517.333276* 0.0042 FIRE: 25 13:36:01 -517.333608* 0.0039 FIRE: 26 13:36:01 -517.333852* 0.0048 FIRE: 27 13:36:01 -517.334018* 0.0058 FIRE: 28 13:36:01 -517.334127* 0.0058 FIRE: 29 13:36:01 -517.334191* 0.0049 FIRE: 30 13:36:01 -517.334203* 0.0048 FIRE: 31 13:36:01 -517.334226* 0.0046 FIRE: 32 13:36:01 -517.334258* 0.0043 FIRE: 33 13:36:01 -517.334297* 0.0038 FIRE: 34 13:36:01 -517.334339* 0.0033 FIRE: 35 13:36:01 -517.334382* 0.0028 FIRE: 36 13:36:01 -517.334422* 0.0021 FIRE: 37 13:36:01 -517.334460* 0.0014 FIRE: 38 13:36:01 -517.334489* 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.307505 Iterations: 321 Function evaluations: 608 Current VFE: 0.30750483140877805 Energy of Supercell: -519.6810035800495 Unrelaxed Cell Volume: 7571.667043555702 Current Relaxed Cell Volume: 7548.586589332887 Current Relaxation Volume: 23.080454222814296 Current Cell: [[1.96165167e+01 0.00000000e+00 0.00000000e+00] [5.66927968e-06 1.96165159e+01 0.00000000e+00] [9.49800979e-05 3.78129656e-05 1.96165159e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:04 -517.343495* 0.0043 FIRE: 1 13:36:04 -517.343502* 0.0042 FIRE: 2 13:36:04 -517.343515* 0.0041 FIRE: 3 13:36:04 -517.343534* 0.0039 FIRE: 4 13:36:04 -517.343558* 0.0037 FIRE: 5 13:36:04 -517.343586* 0.0034 FIRE: 6 13:36:04 -517.343616* 0.0031 FIRE: 7 13:36:04 -517.343647* 0.0027 FIRE: 8 13:36:04 -517.343680* 0.0023 FIRE: 9 13:36:04 -517.343714* 0.0018 FIRE: 10 13:36:04 -517.343745* 0.0012 FIRE: 11 13:36:04 -517.343769* 0.0007 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.307225 Iterations: 175 Function evaluations: 372 Current VFE: 0.3072250144340387 Energy of Supercell: -519.6810035800495 Unrelaxed Cell Volume: 7571.667043555702 Current Relaxed Cell Volume: 7548.025594354254 Current Relaxation Volume: 23.641449201447358 Current Cell: [[1.96160303e+01 0.00000000e+00 0.00000000e+00] [5.75160405e-06 1.96160301e+01 0.00000000e+00] [9.36318060e-05 3.85524688e-05 1.96160302e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:06 -517.343775* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.307225 Iterations: 237 Function evaluations: 477 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:09 -517.343775* 0.0007 FIRE: 1 13:36:09 -517.343775* 0.0007 FIRE: 2 13:36:09 -517.343776* 0.0007 FIRE: 3 13:36:09 -517.343778* 0.0007 FIRE: 4 13:36:09 -517.343779* 0.0007 FIRE: 5 13:36:09 -517.343781* 0.0007 FIRE: 6 13:36:09 -517.343784* 0.0006 FIRE: 7 13:36:09 -517.343786* 0.0006 FIRE: 8 13:36:09 -517.343789* 0.0006 FIRE: 9 13:36:09 -517.343793* 0.0005 FIRE: 10 13:36:09 -517.343796* 0.0005 FIRE: 11 13:36:09 -517.343799* 0.0004 FIRE: 12 13:36:09 -517.343802* 0.0003 FIRE: 13 13:36:09 -517.343805* 0.0002 FIRE: 14 13:36:09 -517.343806* 0.0002 FIRE: 15 13:36:09 -517.343805* 0.0002 FIRE: 16 13:36:09 -517.343806* 0.0002 FIRE: 17 13:36:09 -517.343806* 0.0002 FIRE: 18 13:36:09 -517.343806* 0.0002 FIRE: 19 13:36:09 -517.343806* 0.0002 FIRE: 20 13:36:09 -517.343806* 0.0002 Optimization terminated successfully. Current function value: 0.307193 Iterations: 215 Function evaluations: 485 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.3071933076937512 Vacancy Formation Energy (unrelaxed): 0.4322587256968973 Unrelaxed Cell Volume: 7571.667043555702 Relaxed Cell Volume: 7548.025594354254 Relaxation Volume: 23.641449201447358 Relaxed Cell Vector: [19.61587848255803, 5.8677567249662335e-06, 19.61587879617604, 9.3064645234503e-05, 3.902032256570433e-05, 19.615879080990744] Unrelaxed Cell Vector: [19.636488881707187, 0.0, 19.636488881707187, 0.0, 0.0, 19.636488881707187] Relaxed Cell: [[1.96158785e+01 0.00000000e+00 0.00000000e+00] [5.86775672e-06 1.96158788e+01 0.00000000e+00] [9.30646452e-05 3.90203226e-05 1.96158791e+01]] Unrelaxed Cell: [[19.63648888 0. 0. ] [ 0. 19.63648888 0. ] [ 0. 0. 19.63648888]] Supercell Size: 5 Unrelaxed Cell: [[24.5456111 0. 0. ] [ 0. 24.5456111 0. ] [ 0. 0. 24.5456111]] Unrelaxed Cell Vector: [24.545611102133982, 0.0, 24.545611102133982, 0.0, 0.0, 24.545611102133982] Unrelaxed Cell Energy: -1015.0019601172971 Energy of Unrelaxed Cell With Vacancy: -1015.0019601172971 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:11 -1012.539697* 0.0798 FIRE: 1 13:36:11 -1012.542629* 0.0788 FIRE: 2 13:36:11 -1012.548335* 0.0769 FIRE: 3 13:36:11 -1012.556509* 0.0739 FIRE: 4 13:36:11 -1012.566708* 0.0698 FIRE: 5 13:36:11 -1012.578383* 0.0649 FIRE: 6 13:36:11 -1012.590914* 0.0590 FIRE: 7 13:36:11 -1012.603644* 0.0523 FIRE: 8 13:36:11 -1012.617166* 0.0441 FIRE: 9 13:36:11 -1012.630476* 0.0340 FIRE: 10 13:36:11 -1012.642127* 0.0220 FIRE: 11 13:36:11 -1012.650328* 0.0114 FIRE: 12 13:36:11 -1012.653480* 0.0125 FIRE: 13 13:36:11 -1012.653546* 0.0124 FIRE: 14 13:36:11 -1012.653674* 0.0120 FIRE: 15 13:36:11 -1012.653861* 0.0115 FIRE: 16 13:36:11 -1012.654101* 0.0108 FIRE: 17 13:36:11 -1012.654384* 0.0099 FIRE: 18 13:36:11 -1012.654702* 0.0090 FIRE: 19 13:36:11 -1012.655045* 0.0079 FIRE: 20 13:36:11 -1012.655440* 0.0066 FIRE: 21 13:36:11 -1012.655881* 0.0056 FIRE: 22 13:36:11 -1012.656354* 0.0051 FIRE: 23 13:36:11 -1012.656838* 0.0046 FIRE: 24 13:36:11 -1012.657310* 0.0040 FIRE: 25 13:36:11 -1012.657746* 0.0035 FIRE: 26 13:36:11 -1012.658133* 0.0044 FIRE: 27 13:36:11 -1012.658474* 0.0054 FIRE: 28 13:36:11 -1012.658775* 0.0056 FIRE: 29 13:36:11 -1012.659032* 0.0047 FIRE: 30 13:36:11 -1012.659204* 0.0029 FIRE: 31 13:36:11 -1012.659219* 0.0025 FIRE: 32 13:36:11 -1012.659227* 0.0025 FIRE: 33 13:36:11 -1012.659241* 0.0024 FIRE: 34 13:36:11 -1012.659262* 0.0023 FIRE: 35 13:36:11 -1012.659288* 0.0021 FIRE: 36 13:36:11 -1012.659317* 0.0020 FIRE: 37 13:36:11 -1012.659346* 0.0018 FIRE: 38 13:36:11 -1012.659375* 0.0015 FIRE: 39 13:36:11 -1012.659404* 0.0012 FIRE: 40 13:36:11 -1012.659429* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.307956 Iterations: 217 Function evaluations: 441 Current VFE: 0.30795641448946753 Energy of Supercell: -1015.0019601172971 Unrelaxed Cell Volume: 14788.412194444742 Current Relaxed Cell Volume: 14765.142118149372 Current Relaxation Volume: 23.270076295370018 Current Cell: [[ 2.45327281e+01 0.00000000e+00 0.00000000e+00] [ 4.21573806e-05 2.45327325e+01 0.00000000e+00] [ 1.22182543e-04 -5.46347310e-05 2.45327291e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:13 -1012.664000* 0.0024 FIRE: 1 13:36:13 -1012.664003* 0.0023 FIRE: 2 13:36:13 -1012.664009* 0.0023 FIRE: 3 13:36:13 -1012.664018* 0.0022 FIRE: 4 13:36:13 -1012.664029* 0.0020 FIRE: 5 13:36:13 -1012.664042* 0.0019 FIRE: 6 13:36:13 -1012.664057* 0.0017 FIRE: 7 13:36:13 -1012.664072* 0.0015 FIRE: 8 13:36:13 -1012.664089* 0.0013 FIRE: 9 13:36:13 -1012.664107* 0.0010 FIRE: 10 13:36:13 -1012.664124* 0.0008 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.307831 Iterations: 157 Function evaluations: 359 Current VFE: 0.30783111245193595 Energy of Supercell: -1015.0019601172971 Unrelaxed Cell Volume: 14788.412194444742 Current Relaxed Cell Volume: 14764.836787745206 Current Relaxation Volume: 23.57540669953596 Current Cell: [[ 2.45325615e+01 0.00000000e+00 0.00000000e+00] [ 4.30451327e-05 2.45325612e+01 0.00000000e+00] [ 1.21234608e-04 -5.54170152e-05 2.45325597e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:15 -1012.664125* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.307831 Iterations: 319 Function evaluations: 588 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:17 -1012.664125* 0.0008 FIRE: 1 13:36:17 -1012.664126* 0.0008 FIRE: 2 13:36:17 -1012.664127* 0.0008 FIRE: 3 13:36:17 -1012.664129* 0.0008 FIRE: 4 13:36:17 -1012.664131* 0.0008 FIRE: 5 13:36:17 -1012.664134* 0.0007 FIRE: 6 13:36:17 -1012.664137* 0.0007 FIRE: 7 13:36:17 -1012.664141* 0.0006 FIRE: 8 13:36:17 -1012.664145* 0.0006 FIRE: 9 13:36:17 -1012.664149* 0.0005 FIRE: 10 13:36:17 -1012.664154* 0.0005 FIRE: 11 13:36:17 -1012.664159* 0.0004 FIRE: 12 13:36:17 -1012.664163* 0.0003 FIRE: 13 13:36:17 -1012.664167* 0.0002 FIRE: 14 13:36:17 -1012.664169* 0.0001 FIRE: 15 13:36:17 -1012.664169* 0.0002 FIRE: 16 13:36:17 -1012.664169* 0.0002 FIRE: 17 13:36:17 -1012.664170* 0.0002 FIRE: 18 13:36:17 -1012.664170* 0.0002 FIRE: 19 13:36:17 -1012.664170* 0.0002 FIRE: 20 13:36:17 -1012.664170* 0.0002 Optimization terminated successfully. Current function value: 0.307786 Iterations: 205 Function evaluations: 475 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.30778558618874285 Vacancy Formation Energy (unrelaxed): 0.4322587256942825 Unrelaxed Cell Volume: 14788.412194444742 Relaxed Cell Volume: 14764.836787745206 Relaxation Volume: 23.57540669953596 Relaxed Cell Vector: [24.532421085926572, 4.3984177461593385e-05, 24.53242399170523, 0.00012113890434854933, -5.573914931350898e-05, 24.53242260618252] Unrelaxed Cell Vector: [24.545611102133982, 0.0, 24.545611102133982, 0.0, 0.0, 24.545611102133982] Relaxed Cell: [[ 2.45324211e+01 0.00000000e+00 0.00000000e+00] [ 4.39841775e-05 2.45324240e+01 0.00000000e+00] [ 1.21138904e-04 -5.57391493e-05 2.45324226e+01]] Unrelaxed Cell: [[24.5456111 0. 0. ] [ 0. 24.5456111 0. ] [ 0. 0. 24.5456111]] Supercell Size: 6 Unrelaxed Cell: [[29.45473332 0. 0. ] [ 0. 29.45473332 0. ] [ 0. 0. 29.45473332]] Unrelaxed Cell Vector: [29.45473332256078, 0.0, 29.45473332256078, 0.0, 0.0, 29.45473332256078] Unrelaxed Cell Energy: -1753.923387083105 Energy of Unrelaxed Cell With Vacancy: -1753.923387083105 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:19 -1751.461124* 0.0798 FIRE: 1 13:36:19 -1751.464056* 0.0788 FIRE: 2 13:36:19 -1751.469762* 0.0769 FIRE: 3 13:36:19 -1751.477939* 0.0739 FIRE: 4 13:36:19 -1751.488143* 0.0698 FIRE: 5 13:36:19 -1751.499829* 0.0649 FIRE: 6 13:36:19 -1751.512376* 0.0590 FIRE: 7 13:36:19 -1751.525132* 0.0523 FIRE: 8 13:36:19 -1751.538695* 0.0441 FIRE: 9 13:36:19 -1751.552070* 0.0340 FIRE: 10 13:36:19 -1751.563822* 0.0220 FIRE: 11 13:36:19 -1751.572175* 0.0113 FIRE: 12 13:36:19 -1751.575549* 0.0125 FIRE: 13 13:36:19 -1751.573784* 0.0211 FIRE: 14 13:36:19 -1751.573942* 0.0208 FIRE: 15 13:36:19 -1751.574251* 0.0203 FIRE: 16 13:36:19 -1751.574695* 0.0194 FIRE: 17 13:36:19 -1751.575252* 0.0184 FIRE: 18 13:36:19 -1751.575895* 0.0171 FIRE: 19 13:36:19 -1751.576594* 0.0155 FIRE: 20 13:36:19 -1751.577317* 0.0138 FIRE: 21 13:36:19 -1751.578106* 0.0117 FIRE: 22 13:36:19 -1751.578918* 0.0092 FIRE: 23 13:36:19 -1751.579691* 0.0063 FIRE: 24 13:36:19 -1751.580347* 0.0035 FIRE: 25 13:36:19 -1751.580811* 0.0037 FIRE: 26 13:36:19 -1751.581050* 0.0054 FIRE: 27 13:36:19 -1751.581104* 0.0069 FIRE: 28 13:36:19 -1751.581122* 0.0068 FIRE: 29 13:36:19 -1751.581157* 0.0066 FIRE: 30 13:36:19 -1751.581208* 0.0063 FIRE: 31 13:36:19 -1751.581272* 0.0059 FIRE: 32 13:36:19 -1751.581346* 0.0055 FIRE: 33 13:36:19 -1751.581428* 0.0051 FIRE: 34 13:36:19 -1751.581513* 0.0046 FIRE: 35 13:36:19 -1751.581609* 0.0039 FIRE: 36 13:36:19 -1751.581710* 0.0032 FIRE: 37 13:36:19 -1751.581811* 0.0023 FIRE: 38 13:36:19 -1751.581904* 0.0013 FIRE: 39 13:36:19 -1751.581985* 0.0012 FIRE: 40 13:36:19 -1751.582051* 0.0019 FIRE: 41 13:36:19 -1751.582109* 0.0026 FIRE: 42 13:36:19 -1751.582170* 0.0030 FIRE: 43 13:36:19 -1751.582242* 0.0030 FIRE: 44 13:36:19 -1751.582326* 0.0029 FIRE: 45 13:36:19 -1751.582405* 0.0023 FIRE: 46 13:36:19 -1751.582448* 0.0011 FIRE: 47 13:36:19 -1751.582434* 0.0018 FIRE: 48 13:36:19 -1751.582437* 0.0017 FIRE: 49 13:36:19 -1751.582442* 0.0015 FIRE: 50 13:36:19 -1751.582449* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.308274 Iterations: 185 Function evaluations: 408 Current VFE: 0.30827350859090075 Energy of Supercell: -1753.923387083105 Unrelaxed Cell Volume: 25554.376272000532 Current Relaxed Cell Volume: 25530.939079255677 Current Relaxation Volume: 23.437192744855565 Current Cell: [[ 2.94457240e+01 0.00000000e+00 0.00000000e+00] [-4.19006151e-05 2.94457262e+01 0.00000000e+00] [ 1.30377307e-04 4.10608099e-05 2.94457271e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:21 -1751.585110* 0.0018 FIRE: 1 13:36:21 -1751.585111* 0.0018 FIRE: 2 13:36:21 -1751.585115* 0.0018 FIRE: 3 13:36:21 -1751.585120* 0.0017 FIRE: 4 13:36:21 -1751.585126* 0.0016 FIRE: 5 13:36:21 -1751.585133* 0.0015 FIRE: 6 13:36:21 -1751.585140* 0.0014 FIRE: 7 13:36:21 -1751.585148* 0.0012 FIRE: 8 13:36:21 -1751.585157* 0.0010 FIRE: 9 13:36:21 -1751.585165* 0.0008 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.308218 Iterations: 263 Function evaluations: 523 Current VFE: 0.3082178743732129 Energy of Supercell: -1753.923387083105 Unrelaxed Cell Volume: 25554.376272000532 Current Relaxed Cell Volume: 25530.77798650208 Current Relaxation Volume: 23.59828549845406 Current Cell: [[ 2.94456625e+01 0.00000000e+00 0.00000000e+00] [-5.69045058e-05 2.94456653e+01 0.00000000e+00] [ 1.71148605e-05 5.67454855e-05 2.94456638e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:24 -1751.585165* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.308218 Iterations: 170 Function evaluations: 373 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:26 -1751.585165* 0.0008 FIRE: 1 13:36:26 -1751.585166* 0.0008 FIRE: 2 13:36:26 -1751.585167* 0.0008 FIRE: 3 13:36:26 -1751.585168* 0.0008 FIRE: 4 13:36:26 -1751.585169* 0.0007 FIRE: 5 13:36:26 -1751.585171* 0.0007 FIRE: 6 13:36:26 -1751.585173* 0.0007 FIRE: 7 13:36:26 -1751.585175* 0.0006 FIRE: 8 13:36:26 -1751.585178* 0.0005 FIRE: 9 13:36:26 -1751.585180* 0.0005 FIRE: 10 13:36:26 -1751.585183* 0.0004 FIRE: 11 13:36:26 -1751.585186* 0.0003 FIRE: 12 13:36:26 -1751.585189* 0.0003 FIRE: 13 13:36:26 -1751.585191* 0.0002 FIRE: 14 13:36:26 -1751.585192* 0.0002 FIRE: 15 13:36:26 -1751.585193* 0.0003 FIRE: 16 13:36:26 -1751.585194* 0.0003 FIRE: 17 13:36:26 -1751.585194* 0.0003 FIRE: 18 13:36:26 -1751.585194* 0.0002 FIRE: 19 13:36:26 -1751.585194* 0.0002 FIRE: 20 13:36:26 -1751.585195* 0.0002 Optimization terminated successfully. Current function value: 0.308188 Iterations: 206 Function evaluations: 466 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.3081883488978292 Vacancy Formation Energy (unrelaxed): 0.4322587256931456 Unrelaxed Cell Volume: 25554.376272000532 Relaxed Cell Volume: 25530.77798650208 Relaxation Volume: 23.59828549845406 Relaxed Cell Vector: [29.44556578219245, -5.662538876349012e-05, 29.445563050087266, 1.7451574610128162e-05, 5.733376529370738e-05, 29.445568708668652] Unrelaxed Cell Vector: [29.45473332256078, 0.0, 29.45473332256078, 0.0, 0.0, 29.45473332256078] Relaxed Cell: [[ 2.94455658e+01 0.00000000e+00 0.00000000e+00] [-5.66253888e-05 2.94455631e+01 0.00000000e+00] [ 1.74515746e-05 5.73337653e-05 2.94455687e+01]] Unrelaxed Cell: [[29.45473332 0. 0. ] [ 0. 29.45473332 0. ] [ 0. 0. 29.45473332]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.4322587256968973, 0.4322587256942825, 0.4322587256931456] Formation Energy By Size: [0.3071933076937512, 0.30778558618874285, 0.3081883488978292] Relaxation Volume By Size: [23.641449201447358, 23.57540669953596, 23.59828549845406] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.43225873 0.43225873] Fitting Results: (array([4.32258726e-01, 3.42918487e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.30719331 0.30778559] Fitting Results: (array([ 0.30840699, -0.07767587]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [23.6414492 23.5754067] Fitting Results: (array([23.50611621, 8.66131173]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.43225873 0.43225873] Fitting Results: (array([4.32258726e-01, 3.37276565e-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: [0.30778559 0.30818835] Fitting Results: (array([ 0.30874159, -0.11950102]), 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: [23.5754067 23.5982855] Fitting Results: (array([23.62971242, -6.78821506]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.43225873 0.43225873 0.43225873] Fitting Results: (array([4.32258726e-01, 3.41501210e-10]), array([1.09441629e-28]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.30719331 0.30778559 0.30818835] Fitting Results: (array([ 0.30855415, -0.08831192]), array([6.06802359e-09]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [23.6414492 23.5754067 23.5982855] Fitting Results: (array([23.56047518, 4.73252896]), array([0.00082795]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.43225873 0.43225873 0.43225873] Fitting Results: (array([4.32258726e-01, 3.12951289e-10, 9.91153059e-11]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.30719331 0.30778559 0.30818835] Fitting Results: (array([ 0.30901193, -0.30089922, 0.73802841]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [23.6414492 23.5754067 23.5982855] Fitting Results: (array([ 23.72957161, -73.79373358, 272.61559696]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.43225873 0.43225873 0.43225873] Fitting Results: (array([4.32258726e-01, 3.26432409e-10, 1.91590499e-10]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.30719331 0.30778559 0.30818835] Fitting Results: (array([ 0.3089332 , -0.20051664, 1.42661348]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [23.6414492 23.5754067 23.5982855] Fitting Results: (array([ 23.70048951, -36.71405723, 526.96763568]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.43225873 0.43225873 0.43225873] Fitting Results: (array([4.32258726e-01, 3.30860717e-10, 5.10852289e-10]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.30719331 0.30778559 0.30818835] Fitting Results: (array([ 0.30888248, -0.16754272, 3.80388782]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [23.6414492 23.5754067 23.5982855] Fitting Results: (array([ 23.68175293, -24.53402941, 1405.09380487]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[0.4322587256915389, 0.4322587256915841], [0.4322587256915587], [0.4322587256916205], [0.43225872569161], [0.4322587256916028]] Formation Energy Fits By Size: [[0.3084069931343077, 0.3087415943773435], [0.3085541544466259], [0.3090119344544981], [0.30893320302601174], [0.3088824791112531]] Relaxation Volume Fits By Size: [[23.506116205727263, 23.629712420044857], [23.560475182195805], [23.729571613069673], [23.700489513970282], [23.68175293133647]] [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" 0.4322587256915841 "source-unit" "eV" "source-std-uncert-value" 2.952547538370709e-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" [ "fcc" ] } "host-a" { "source-value" 4.909122220426797 "source-unit" "angstrom" } "host-b" { "source-value" 4.909122220426797 "source-unit" "angstrom" } "host-c" { "source-value" 4.909122220426797 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.0300039202347175 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.909122220426797 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.909122220426797 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.909122220426797 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pb" ] } } { "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" 0.3087415943773435 "source-unit" "eV" "source-std-uncert-value" 0.00027194762549540095 } "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" [ "fcc" ] } "host-a" { "source-value" 4.909122220426797 "source-unit" "angstrom" } "host-b" { "source-value" 4.909122220426797 "source-unit" "angstrom" } "host-c" { "source-value" 4.909122220426797 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.0300039202347175 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.909122220426797 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.909122220426797 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.909122220426797 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 23.629712420044857 "source-unit" "angstrom^3" "source-std-uncert-value" 0.27374424521691826 } "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" [ "fcc" ] } "host-a" { "source-value" 4.909122220426797 "source-unit" "angstrom" } "host-b" { "source-value" 4.909122220426797 "source-unit" "angstrom" } "host-c" { "source-value" 4.909122220426797 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pb" ] } } ]