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: Al fcc EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 [4.040926471352577] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.16370589 0. 0. ] [ 0. 16.16370589 0. ] [ 0. 0. 16.16370589]] Unrelaxed Cell Vector: [16.16370588541031, 0.0, 16.16370588541031, 0.0, 0.0, 16.16370588541031] Unrelaxed Cell Energy: -999.7180931164181 Energy of Unrelaxed Cell With Vacancy: -999.7180931164181 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:52 -994.962610* 0.2628 FIRE: 1 16:36:52 -994.971139* 0.2499 FIRE: 2 16:36:52 -994.986463* 0.2248 FIRE: 3 16:36:52 -995.005490* 0.1884 FIRE: 4 16:36:52 -995.024428* 0.1423 FIRE: 5 16:36:52 -995.039618* 0.0886 FIRE: 6 16:36:52 -995.048428* 0.0438 FIRE: 7 16:36:52 -995.050334* 0.0440 FIRE: 8 16:36:52 -995.050488* 0.0434 FIRE: 9 16:36:52 -995.050787* 0.0424 FIRE: 10 16:36:52 -995.051214* 0.0408 FIRE: 11 16:36:52 -995.051742* 0.0387 FIRE: 12 16:36:52 -995.052342* 0.0361 FIRE: 13 16:36:52 -995.052980* 0.0332 FIRE: 14 16:36:52 -995.053620* 0.0298 FIRE: 15 16:36:52 -995.054291* 0.0258 FIRE: 16 16:36:52 -995.054943* 0.0210 FIRE: 17 16:36:52 -995.055512* 0.0154 FIRE: 18 16:36:52 -995.055936* 0.0106 FIRE: 19 16:36:52 -995.056188* 0.0154 FIRE: 20 16:36:52 -995.056302* 0.0187 FIRE: 21 16:36:52 -995.056318* 0.0184 FIRE: 22 16:36:52 -995.056349* 0.0180 FIRE: 23 16:36:52 -995.056394* 0.0173 FIRE: 24 16:36:52 -995.056450* 0.0164 FIRE: 25 16:36:52 -995.056516* 0.0154 FIRE: 26 16:36:52 -995.056586* 0.0141 FIRE: 27 16:36:52 -995.056660* 0.0127 FIRE: 28 16:36:52 -995.056740* 0.0110 FIRE: 29 16:36:52 -995.056823* 0.0089 FIRE: 30 16:36:52 -995.056902* 0.0065 FIRE: 31 16:36:53 -995.056971* 0.0038 FIRE: 32 16:36:53 -995.057022* 0.0039 FIRE: 33 16:36:53 -995.057054* 0.0046 FIRE: 34 16:36:53 -995.057075* 0.0050 FIRE: 35 16:36:53 -995.057096* 0.0060 FIRE: 36 16:36:53 -995.057125* 0.0069 FIRE: 37 16:36:53 -995.057164* 0.0066 FIRE: 38 16:36:53 -995.057199* 0.0051 FIRE: 39 16:36:53 -995.057204* 0.0024 FIRE: 40 16:36:53 -995.057205* 0.0023 FIRE: 41 16:36:53 -995.057207* 0.0022 FIRE: 42 16:36:53 -995.057209* 0.0021 FIRE: 43 16:36:53 -995.057212* 0.0019 FIRE: 44 16:36:53 -995.057216* 0.0017 FIRE: 45 16:36:53 -995.057219* 0.0014 FIRE: 46 16:36:53 -995.057223* 0.0011 FIRE: 47 16:36:53 -995.057226* 0.0010 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.754377 Iterations: 272 Function evaluations: 521 Current VFE: 0.7543767333796723 Energy of Supercell: -999.7180931164181 Unrelaxed Cell Volume: 4223.016888862196 Current Relaxed Cell Volume: 4218.296225132919 Current Relaxation Volume: 4.720663729276566 Current Cell: [[1.61576805e+01 0.00000000e+00 0.00000000e+00] [1.11361448e-04 1.61576813e+01 0.00000000e+00] [5.55489704e-06 2.46809751e-05 1.61576807e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:56 -995.058568* 0.0013 FIRE: 1 16:36:56 -995.058568* 0.0013 FIRE: 2 16:36:56 -995.058569* 0.0012 FIRE: 3 16:36:56 -995.058571* 0.0011 FIRE: 4 16:36:56 -995.058573* 0.0010 FIRE: 5 16:36:56 -995.058575* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.754369 Iterations: 217 Function evaluations: 430 Current VFE: 0.7543692373227486 Energy of Supercell: -999.7180931164181 Unrelaxed Cell Volume: 4223.016888862196 Current Relaxed Cell Volume: 4218.294704418373 Current Relaxation Volume: 4.722184443822698 Current Cell: [[ 1.61576793e+01 0.00000000e+00 0.00000000e+00] [-7.60263080e-07 1.61576788e+01 0.00000000e+00] [ 1.28135087e-05 3.62707419e-06 1.61576785e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:59 -995.058575* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.754369 Iterations: 101 Function evaluations: 265 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:01 -995.058575* 0.0009 FIRE: 1 16:37:01 -995.058575* 0.0008 FIRE: 2 16:37:01 -995.058576* 0.0008 FIRE: 3 16:37:01 -995.058577* 0.0007 FIRE: 4 16:37:01 -995.058578* 0.0007 FIRE: 5 16:37:01 -995.058579* 0.0006 FIRE: 6 16:37:01 -995.058580* 0.0005 FIRE: 7 16:37:01 -995.058581* 0.0004 FIRE: 8 16:37:01 -995.058582* 0.0002 FIRE: 9 16:37:01 -995.058583* 0.0001 FIRE: 10 16:37:01 -995.058583* 0.0001 FIRE: 11 16:37:01 -995.058583* 0.0002 FIRE: 12 16:37:01 -995.058583* 0.0002 FIRE: 13 16:37:01 -995.058583* 0.0002 FIRE: 14 16:37:01 -995.058583* 0.0002 FIRE: 15 16:37:01 -995.058583* 0.0002 FIRE: 16 16:37:01 -995.058583* 0.0001 FIRE: 17 16:37:01 -995.058583* 0.0001 FIRE: 18 16:37:01 -995.058583* 0.0001 FIRE: 19 16:37:01 -995.058583* 0.0001 FIRE: 20 16:37:01 -995.058583* 0.0001 Optimization terminated successfully. Current function value: 0.754361 Iterations: 211 Function evaluations: 459 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.7543609445074253 Vacancy Formation Energy (unrelaxed): 0.8503342064603885 Unrelaxed Cell Volume: 4223.016888862196 Relaxed Cell Volume: 4218.294704418373 Relaxation Volume: 4.722184443822698 Relaxed Cell Vector: [16.1576745011813, -7.789428201503263e-07, 16.1576745486838, 1.182724367922896e-05, 3.7851136512483183e-06, 16.15767318937864] Unrelaxed Cell Vector: [16.16370588541031, 0.0, 16.16370588541031, 0.0, 0.0, 16.16370588541031] Relaxed Cell: [[ 1.61576745e+01 0.00000000e+00 0.00000000e+00] [-7.78942820e-07 1.61576745e+01 0.00000000e+00] [ 1.18272437e-05 3.78511365e-06 1.61576732e+01]] Unrelaxed Cell: [[16.16370589 0. 0. ] [ 0. 16.16370589 0. ] [ 0. 0. 16.16370589]] Supercell Size: 5 Unrelaxed Cell: [[20.20463236 0. 0. ] [ 0. 20.20463236 0. ] [ 0. 0. 20.20463236]] Unrelaxed Cell Vector: [20.204632356762886, 0.0, 20.204632356762886, 0.0, 0.0, 20.204632356762886] Unrelaxed Cell Energy: -1952.5744006190314 Energy of Unrelaxed Cell With Vacancy: -1952.5744006190314 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:06 -1947.818918* 0.2628 FIRE: 1 16:37:06 -1947.827446* 0.2499 FIRE: 2 16:37:06 -1947.842771* 0.2248 FIRE: 3 16:37:06 -1947.861798* 0.1884 FIRE: 4 16:37:06 -1947.880737* 0.1423 FIRE: 5 16:37:06 -1947.895928* 0.0886 FIRE: 6 16:37:06 -1947.904742* 0.0438 FIRE: 7 16:37:06 -1947.906655* 0.0440 FIRE: 8 16:37:06 -1947.906809* 0.0435 FIRE: 9 16:37:06 -1947.907109* 0.0424 FIRE: 10 16:37:06 -1947.907537* 0.0408 FIRE: 11 16:37:06 -1947.908068* 0.0387 FIRE: 12 16:37:06 -1947.908670* 0.0362 FIRE: 13 16:37:06 -1947.909310* 0.0332 FIRE: 14 16:37:06 -1947.909954* 0.0299 FIRE: 15 16:37:06 -1947.910630* 0.0258 FIRE: 16 16:37:06 -1947.911289* 0.0210 FIRE: 17 16:37:06 -1947.911867* 0.0155 FIRE: 18 16:37:06 -1947.912305* 0.0106 FIRE: 19 16:37:06 -1947.912577* 0.0154 FIRE: 20 16:37:06 -1947.912718* 0.0187 FIRE: 21 16:37:06 -1947.912809* 0.0198 FIRE: 22 16:37:06 -1947.912834* 0.0195 FIRE: 23 16:37:06 -1947.912881* 0.0189 FIRE: 24 16:37:06 -1947.912948* 0.0179 FIRE: 25 16:37:06 -1947.913031* 0.0167 FIRE: 26 16:37:06 -1947.913125* 0.0153 FIRE: 27 16:37:06 -1947.913223* 0.0136 FIRE: 28 16:37:06 -1947.913321* 0.0117 FIRE: 29 16:37:06 -1947.913421* 0.0094 FIRE: 30 16:37:06 -1947.913515* 0.0066 FIRE: 31 16:37:06 -1947.913592* 0.0035 FIRE: 32 16:37:06 -1947.913642* 0.0024 FIRE: 33 16:37:06 -1947.913662* 0.0041 FIRE: 34 16:37:06 -1947.913663* 0.0040 FIRE: 35 16:37:06 -1947.913667* 0.0040 FIRE: 36 16:37:06 -1947.913671* 0.0039 FIRE: 37 16:37:06 -1947.913677* 0.0037 FIRE: 38 16:37:06 -1947.913684* 0.0036 FIRE: 39 16:37:06 -1947.913693* 0.0034 FIRE: 40 16:37:06 -1947.913702* 0.0032 FIRE: 41 16:37:06 -1947.913712* 0.0029 FIRE: 42 16:37:06 -1947.913725* 0.0026 FIRE: 43 16:37:06 -1947.913739* 0.0022 FIRE: 44 16:37:06 -1947.913754* 0.0018 FIRE: 45 16:37:06 -1947.913770* 0.0015 FIRE: 46 16:37:06 -1947.913787* 0.0016 FIRE: 47 16:37:06 -1947.913805* 0.0016 FIRE: 48 16:37:06 -1947.913824* 0.0020 FIRE: 49 16:37:06 -1947.913845* 0.0022 FIRE: 50 16:37:06 -1947.913867* 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.754697 Iterations: 317 Function evaluations: 590 Current VFE: 0.7546967352800493 Energy of Supercell: -1952.5744006190314 Unrelaxed Cell Volume: 8248.079861058983 Current Relaxed Cell Volume: 8243.347865385338 Current Relaxation Volume: 4.731995673644633 Current Cell: [[ 2.02007687e+01 0.00000000e+00 0.00000000e+00] [-1.51121709e-05 2.02007663e+01 0.00000000e+00] [-6.84628153e-07 1.62107989e-05 2.02007682e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:13 -1947.914555* 0.0022 FIRE: 1 16:37:13 -1947.914557* 0.0020 FIRE: 2 16:37:13 -1947.914561* 0.0018 FIRE: 3 16:37:13 -1947.914566* 0.0014 FIRE: 4 16:37:13 -1947.914572* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.754680 Iterations: 125 Function evaluations: 304 Current VFE: 0.7546802218180346 Energy of Supercell: -1952.5744006190314 Unrelaxed Cell Volume: 8248.079861058983 Current Relaxed Cell Volume: 8243.348427143386 Current Relaxation Volume: 4.731433915596426 Current Cell: [[ 2.02007693e+01 0.00000000e+00 0.00000000e+00] [-1.52695891e-05 2.02007669e+01 0.00000000e+00] [-6.91759685e-07 1.61094812e-05 2.02007685e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:17 -1947.914572* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.754680 Iterations: 108 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:20 -1947.914572* 0.0010 FIRE: 1 16:37:20 -1947.914573* 0.0009 FIRE: 2 16:37:20 -1947.914574* 0.0008 FIRE: 3 16:37:20 -1947.914577* 0.0008 FIRE: 4 16:37:20 -1947.914580* 0.0007 FIRE: 5 16:37:20 -1947.914584* 0.0006 FIRE: 6 16:37:20 -1947.914588* 0.0005 FIRE: 7 16:37:20 -1947.914592* 0.0005 FIRE: 8 16:37:20 -1947.914597* 0.0005 FIRE: 9 16:37:20 -1947.914601* 0.0004 FIRE: 10 16:37:20 -1947.914606* 0.0003 FIRE: 11 16:37:20 -1947.914609* 0.0002 FIRE: 12 16:37:20 -1947.914612* 0.0001 FIRE: 13 16:37:20 -1947.914611* 0.0002 FIRE: 14 16:37:20 -1947.914611* 0.0002 FIRE: 15 16:37:20 -1947.914611* 0.0001 FIRE: 16 16:37:20 -1947.914611* 0.0001 FIRE: 17 16:37:20 -1947.914611* 0.0001 FIRE: 18 16:37:20 -1947.914611* 0.0001 FIRE: 19 16:37:20 -1947.914612* 0.0001 FIRE: 20 16:37:20 -1947.914612* 0.0001 Optimization terminated successfully. Current function value: 0.754640 Iterations: 167 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.754640267228524 Vacancy Formation Energy (unrelaxed): 0.8503342065034758 Unrelaxed Cell Volume: 8248.079861058983 Relaxed Cell Volume: 8243.348427143386 Relaxation Volume: 4.731433915596426 Relaxed Cell Vector: [20.200773494344098, -1.5413801247381252e-05, 20.200771552846856, -7.164059451775712e-07, 1.5462613718894784e-05, 20.20077042058889] Unrelaxed Cell Vector: [20.204632356762886, 0.0, 20.204632356762886, 0.0, 0.0, 20.204632356762886] Relaxed Cell: [[ 2.02007735e+01 0.00000000e+00 0.00000000e+00] [-1.54138012e-05 2.02007716e+01 0.00000000e+00] [-7.16405945e-07 1.54626137e-05 2.02007704e+01]] Unrelaxed Cell: [[20.20463236 0. 0. ] [ 0. 20.20463236 0. ] [ 0. 0. 20.20463236]] Supercell Size: 6 Unrelaxed Cell: [[24.24555883 0. 0. ] [ 0. 24.24555883 0. ] [ 0. 0. 24.24555883]] Unrelaxed Cell Vector: [24.245558828115463, 0.0, 24.245558828115463, 0.0, 0.0, 24.245558828115463] Unrelaxed Cell Energy: -3374.0485642720864 Energy of Unrelaxed Cell With Vacancy: -3374.0485642720864 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:26 -3369.293081* 0.2628 FIRE: 1 16:37:26 -3369.301610* 0.2499 FIRE: 2 16:37:26 -3369.316935* 0.2248 FIRE: 3 16:37:26 -3369.335962* 0.1884 FIRE: 4 16:37:26 -3369.354901* 0.1423 FIRE: 5 16:37:26 -3369.370092* 0.0886 FIRE: 6 16:37:26 -3369.378906* 0.0438 FIRE: 7 16:37:26 -3369.380819* 0.0440 FIRE: 8 16:37:26 -3369.380974* 0.0435 FIRE: 9 16:37:26 -3369.381274* 0.0424 FIRE: 10 16:37:26 -3369.381702* 0.0408 FIRE: 11 16:37:26 -3369.382232* 0.0387 FIRE: 12 16:37:26 -3369.382835* 0.0362 FIRE: 13 16:37:26 -3369.383475* 0.0332 FIRE: 14 16:37:26 -3369.384119* 0.0299 FIRE: 15 16:37:26 -3369.384796* 0.0258 FIRE: 16 16:37:26 -3369.385455* 0.0210 FIRE: 17 16:37:26 -3369.386035* 0.0155 FIRE: 18 16:37:26 -3369.386474* 0.0106 FIRE: 19 16:37:26 -3369.386749* 0.0154 FIRE: 20 16:37:26 -3369.386894* 0.0187 FIRE: 21 16:37:26 -3369.386992* 0.0198 FIRE: 22 16:37:26 -3369.387124* 0.0182 FIRE: 23 16:37:26 -3369.387317* 0.0135 FIRE: 24 16:37:26 -3369.387508* 0.0121 FIRE: 25 16:37:26 -3369.387565* 0.0097 FIRE: 26 16:37:26 -3369.387585* 0.0096 FIRE: 27 16:37:26 -3369.387623* 0.0093 FIRE: 28 16:37:26 -3369.387676* 0.0089 FIRE: 29 16:37:26 -3369.387741* 0.0083 FIRE: 30 16:37:26 -3369.387814* 0.0076 FIRE: 31 16:37:26 -3369.387889* 0.0068 FIRE: 32 16:37:26 -3369.387962* 0.0059 FIRE: 33 16:37:26 -3369.388036* 0.0048 FIRE: 34 16:37:26 -3369.388104* 0.0034 FIRE: 35 16:37:26 -3369.388158* 0.0020 FIRE: 36 16:37:26 -3369.388191* 0.0013 FIRE: 37 16:37:26 -3369.388198* 0.0017 FIRE: 38 16:37:26 -3369.388199* 0.0016 FIRE: 39 16:37:26 -3369.388200* 0.0016 FIRE: 40 16:37:26 -3369.388203* 0.0016 FIRE: 41 16:37:26 -3369.388205* 0.0015 FIRE: 42 16:37:26 -3369.388209* 0.0014 FIRE: 43 16:37:26 -3369.388212* 0.0013 FIRE: 44 16:37:26 -3369.388216* 0.0012 FIRE: 45 16:37:26 -3369.388219* 0.0010 FIRE: 46 16:37:26 -3369.388223* 0.0008 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.754794 Iterations: 204 Function evaluations: 441 Current VFE: 0.7547940356603249 Energy of Supercell: -3374.0485642720864 Unrelaxed Cell Volume: 14252.681999909933 Current Relaxed Cell Volume: 14247.95154790826 Current Relaxation Volume: 4.730452001673257 Current Cell: [[ 2.42428761e+01 0.00000000e+00 0.00000000e+00] [ 9.63796891e-05 2.42428796e+01 0.00000000e+00] [ 6.21709276e-05 -2.63610140e-05 2.42428728e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:35 -3369.388621* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.754794 Iterations: 217 Function evaluations: 444 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:45 -3369.388621* 0.0007 FIRE: 1 16:37:45 -3369.388622* 0.0007 FIRE: 2 16:37:45 -3369.388623* 0.0007 FIRE: 3 16:37:45 -3369.388625* 0.0006 FIRE: 4 16:37:45 -3369.388627* 0.0005 FIRE: 5 16:37:45 -3369.388629* 0.0004 FIRE: 6 16:37:45 -3369.388631* 0.0003 FIRE: 7 16:37:45 -3369.388633* 0.0003 FIRE: 8 16:37:45 -3369.388636* 0.0003 FIRE: 9 16:37:45 -3369.388638* 0.0003 FIRE: 10 16:37:45 -3369.388640* 0.0002 FIRE: 11 16:37:45 -3369.388642* 0.0002 FIRE: 12 16:37:45 -3369.388644* 0.0002 FIRE: 13 16:37:45 -3369.388645* 0.0002 FIRE: 14 16:37:45 -3369.388645* 0.0002 FIRE: 15 16:37:45 -3369.388645* 0.0002 FIRE: 16 16:37:45 -3369.388645* 0.0001 FIRE: 17 16:37:45 -3369.388645* 0.0001 FIRE: 18 16:37:45 -3369.388645* 0.0001 FIRE: 19 16:37:45 -3369.388646* 0.0001 FIRE: 20 16:37:45 -3369.388646* 0.0001 Optimization terminated successfully. Current function value: 0.754770 Iterations: 250 Function evaluations: 535 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.754769839275923 Vacancy Formation Energy (unrelaxed): 0.8503342065214383 Unrelaxed Cell Volume: 14252.681999909933 Relaxed Cell Volume: 14247.95154790826 Relaxation Volume: 4.730452001673257 Relaxed Cell Vector: [24.242876687892796, 8.239336905856541e-07, 24.242875640522193, -6.971738003749121e-06, -2.337315456653393e-05, 24.24287658574078] Unrelaxed Cell Vector: [24.245558828115463, 0.0, 24.245558828115463, 0.0, 0.0, 24.245558828115463] Relaxed Cell: [[ 2.42428767e+01 0.00000000e+00 0.00000000e+00] [ 8.23933691e-07 2.42428756e+01 0.00000000e+00] [-6.97173800e-06 -2.33731546e-05 2.42428766e+01]] Unrelaxed Cell: [[24.24555883 0. 0. ] [ 0. 24.24555883 0. ] [ 0. 0. 24.24555883]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.8503342064603885, 0.8503342065034758, 0.8503342065214383] Formation Energy By Size: [0.7543609445074253, 0.754640267228524, 0.754769839275923] Relaxation Volume By Size: [4.722184443822698, 4.731433915596426, 4.730452001673257] [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: [0.85033421 0.85033421] Fitting Results: (array([ 8.50334207e-01, -5.65080909e-09]), 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: [0.75436094 0.75464027] Fitting Results: (array([ 0.75493333, -0.03663249]), 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: [4.72218444 4.73143392] Fitting Results: (array([ 4.74113828, -1.21304548]), 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: [0.85033421 0.85033421] Fitting Results: (array([ 8.50334207e-01, -5.32957533e-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: [0.75464027 0.75476984] Fitting Results: (array([ 0.75494782, -0.03844445]), 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: [4.73143392 4.730452 ] Fitting Results: (array([4.72910322, 0.2913371 ]), 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: [0.85033421 0.85033421 0.85033421] Fitting Results: (array([ 8.50334207e-01, -5.56908787e-09]), array([3.57955998e-25]), 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: [0.75436094 0.75464027 0.75476984] Fitting Results: (array([ 0.7549397 , -0.03709327]), array([1.13886445e-11]), 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: [4.72218444 4.73143392 4.730452 ] Fitting Results: (array([ 4.73584513, -0.83048409]), array([7.85034466e-06]), 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: [0.85033421 0.85033421 0.85033421] Fitting Results: (array([ 8.50334207e-01, -3.93630475e-09, -5.66844937e-09]), 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: [0.75436094 0.75464027 0.75476984] Fitting Results: (array([ 0.75495953, -0.04630306, 0.03197315]), 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: [4.72218444 4.73143392 4.730452 ] Fitting Results: (array([ 4.71937953, 6.815934 , -26.5456774 ]), 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: [0.85033421 0.85033421 0.85033421] Fitting Results: (array([ 8.50334207e-01, -4.70729610e-09, -1.09571477e-08]), 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: [0.75436094 0.75464027 0.75476984] Fitting Results: (array([ 0.75495612, -0.04195424, 0.0618043 ]), 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: [4.72218444 4.73143392 4.730452 ] Fitting Results: (array([ 4.72221137, 3.20533674, -51.31295866]), 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: [0.85033421 0.85033421 0.85033421] Fitting Results: (array([ 8.50334207e-01, -4.96055334e-09, -2.92158746e-08]), 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: [0.75436094 0.75464027 0.75476984] Fitting Results: (array([ 0.75495393, -0.04052573, 0.1647935 ]), 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: [4.72218444 4.73143392 4.730452 ] Fitting Results: (array([ 4.72403582, 2.01931843, -136.81963644]), 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: [[0.8503342065486816, 0.8503342065461121], [0.8503342065475517], [0.8503342065440361], [0.8503342065446409], [0.8503342065450298]] Formation Energy Fits By Size: [[0.754933327132627, 0.7549478228575152], [0.7549397025121033], [0.7549595346352392], [0.7549561238017436], [0.7549539263206254]] Relaxation Volume Fits By Size: [[4.7411382794245975, 4.72910321881176], [4.735845127200943], [4.719379527455693], [4.722211368441619], [4.72403582486951]] [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" 0.8503342065461121 "source-unit" "eV" "source-std-uncert-value" 2.4196384401875636e-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" 4.040926471352577 "source-unit" "angstrom" } "host-b" { "source-value" 4.040926471352577 "source-unit" "angstrom" } "host-c" { "source-value" 4.040926471352577 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.905148801237339 "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" 4.040926471352577 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.040926471352577 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.040926471352577 "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" [ "Al" ] } } { "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" 0.7549478228575152 "source-unit" "eV" "source-std-uncert-value" 2.6881792268773978e-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" 4.040926471352577 "source-unit" "angstrom" } "host-b" { "source-value" 4.040926471352577 "source-unit" "angstrom" } "host-c" { "source-value" 4.040926471352577 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.905148801237339 "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" 4.040926471352577 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.040926471352577 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.040926471352577 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.72910321881176 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009726516363260714 } "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" 4.040926471352577 "source-unit" "angstrom" } "host-b" { "source-value" 4.040926471352577 "source-unit" "angstrom" } "host-c" { "source-value" 4.040926471352577 "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" [ "Al" ] } } ]