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_001 [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 FIRE: 0 18:09:03 -994.962610 0.262767 FIRE: 1 18:09:03 -994.971139 0.249917 FIRE: 2 18:09:03 -994.986463 0.224769 FIRE: 3 18:09:03 -995.005490 0.188387 FIRE: 4 18:09:03 -995.024428 0.142307 FIRE: 5 18:09:03 -995.039618 0.088607 FIRE: 6 18:09:03 -995.048428 0.043799 FIRE: 7 18:09:03 -995.050334 0.043987 FIRE: 8 18:09:03 -995.050488 0.043444 FIRE: 9 18:09:03 -995.050787 0.042367 FIRE: 10 18:09:03 -995.051214 0.040772 FIRE: 11 18:09:03 -995.051742 0.038684 FIRE: 12 18:09:03 -995.052342 0.036136 FIRE: 13 18:09:03 -995.052980 0.033168 FIRE: 14 18:09:03 -995.053620 0.029829 FIRE: 15 18:09:03 -995.054291 0.025774 FIRE: 16 18:09:03 -995.054943 0.020955 FIRE: 17 18:09:03 -995.055512 0.015391 FIRE: 18 18:09:03 -995.055936 0.010569 FIRE: 19 18:09:03 -995.056188 0.015403 FIRE: 20 18:09:03 -995.056302 0.018657 FIRE: 21 18:09:03 -995.056318 0.018431 FIRE: 22 18:09:03 -995.056349 0.017981 FIRE: 23 18:09:03 -995.056394 0.017315 FIRE: 24 18:09:03 -995.056450 0.016441 FIRE: 25 18:09:03 -995.056516 0.015371 FIRE: 26 18:09:03 -995.056586 0.014121 FIRE: 27 18:09:03 -995.056660 0.012708 FIRE: 28 18:09:03 -995.056740 0.010984 FIRE: 29 18:09:03 -995.056823 0.008920 FIRE: 30 18:09:03 -995.056902 0.006510 FIRE: 31 18:09:03 -995.056971 0.003794 FIRE: 32 18:09:03 -995.057022 0.003950 FIRE: 33 18:09:03 -995.057054 0.004644 FIRE: 34 18:09:03 -995.057075 0.005020 FIRE: 35 18:09:03 -995.057096 0.006038 FIRE: 36 18:09:03 -995.057125 0.006859 FIRE: 37 18:09:03 -995.057164 0.006569 FIRE: 38 18:09:03 -995.057199 0.005052 FIRE: 39 18:09:03 -995.057204 0.002368 FIRE: 40 18:09:03 -995.057205 0.002317 FIRE: 41 18:09:03 -995.057207 0.002218 FIRE: 42 18:09:03 -995.057209 0.002071 FIRE: 43 18:09:03 -995.057212 0.001882 FIRE: 44 18:09:03 -995.057216 0.001656 FIRE: 45 18:09:03 -995.057219 0.001399 FIRE: 46 18:09:03 -995.057223 0.001119 FIRE: 47 18:09:03 -995.057226 0.000960 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 FIRE: 0 18:09:07 -995.058568 0.001324 FIRE: 1 18:09:07 -995.058568 0.001290 FIRE: 2 18:09:07 -995.058569 0.001223 FIRE: 3 18:09:07 -995.058571 0.001126 FIRE: 4 18:09:07 -995.058573 0.001002 FIRE: 5 18:09:07 -995.058575 0.000855 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 FIRE: 0 18:09:10 -995.058575 0.000855 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.754369 Iterations: 101 Function evaluations: 265 Step Time Energy fmax FIRE: 0 18:09:12 -995.058575 0.000855 FIRE: 1 18:09:12 -995.058575 0.000835 FIRE: 2 18:09:12 -995.058576 0.000796 FIRE: 3 18:09:12 -995.058577 0.000738 FIRE: 4 18:09:12 -995.058578 0.000663 FIRE: 5 18:09:12 -995.058579 0.000573 FIRE: 6 18:09:12 -995.058580 0.000473 FIRE: 7 18:09:12 -995.058581 0.000363 FIRE: 8 18:09:12 -995.058582 0.000235 FIRE: 9 18:09:12 -995.058583 0.000145 FIRE: 10 18:09:12 -995.058583 0.000108 FIRE: 11 18:09:12 -995.058583 0.000178 FIRE: 12 18:09:12 -995.058583 0.000176 FIRE: 13 18:09:12 -995.058583 0.000171 FIRE: 14 18:09:12 -995.058583 0.000163 FIRE: 15 18:09:12 -995.058583 0.000153 FIRE: 16 18:09:12 -995.058583 0.000141 FIRE: 17 18:09:13 -995.058583 0.000127 FIRE: 18 18:09:13 -995.058583 0.000111 FIRE: 19 18:09:13 -995.058583 0.000092 FIRE: 20 18:09:13 -995.058583 0.000070 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 FIRE: 0 18:09:16 -1947.818918 0.262767 FIRE: 1 18:09:16 -1947.827446 0.249917 FIRE: 2 18:09:16 -1947.842771 0.224770 FIRE: 3 18:09:16 -1947.861798 0.188388 FIRE: 4 18:09:16 -1947.880737 0.142309 FIRE: 5 18:09:16 -1947.895928 0.088611 FIRE: 6 18:09:16 -1947.904742 0.043813 FIRE: 7 18:09:16 -1947.906655 0.044013 FIRE: 8 18:09:16 -1947.906809 0.043471 FIRE: 9 18:09:16 -1947.907109 0.042395 FIRE: 10 18:09:16 -1947.907537 0.040803 FIRE: 11 18:09:16 -1947.908068 0.038717 FIRE: 12 18:09:16 -1947.908670 0.036173 FIRE: 13 18:09:16 -1947.909310 0.033210 FIRE: 14 18:09:16 -1947.909954 0.029876 FIRE: 15 18:09:16 -1947.910630 0.025829 FIRE: 16 18:09:16 -1947.911289 0.021023 FIRE: 17 18:09:16 -1947.911867 0.015478 FIRE: 18 18:09:16 -1947.912305 0.010589 FIRE: 19 18:09:16 -1947.912577 0.015439 FIRE: 20 18:09:16 -1947.912718 0.018734 FIRE: 21 18:09:16 -1947.912809 0.019806 FIRE: 22 18:09:16 -1947.912834 0.019491 FIRE: 23 18:09:16 -1947.912881 0.018868 FIRE: 24 18:09:16 -1947.912948 0.017946 FIRE: 25 18:09:16 -1947.913031 0.016742 FIRE: 26 18:09:16 -1947.913125 0.015275 FIRE: 27 18:09:16 -1947.913223 0.013572 FIRE: 28 18:09:16 -1947.913321 0.011663 FIRE: 29 18:09:16 -1947.913421 0.009358 FIRE: 30 18:09:16 -1947.913515 0.006642 FIRE: 31 18:09:16 -1947.913592 0.003549 FIRE: 32 18:09:16 -1947.913642 0.002448 FIRE: 33 18:09:16 -1947.913662 0.004067 FIRE: 34 18:09:16 -1947.913663 0.004034 FIRE: 35 18:09:16 -1947.913667 0.003967 FIRE: 36 18:09:16 -1947.913671 0.003867 FIRE: 37 18:09:16 -1947.913677 0.003736 FIRE: 38 18:09:16 -1947.913684 0.003575 FIRE: 39 18:09:16 -1947.913693 0.003388 FIRE: 40 18:09:16 -1947.913702 0.003175 FIRE: 41 18:09:16 -1947.913712 0.002915 FIRE: 42 18:09:16 -1947.913725 0.002603 FIRE: 43 18:09:16 -1947.913739 0.002237 FIRE: 44 18:09:16 -1947.913754 0.001850 FIRE: 45 18:09:16 -1947.913770 0.001473 FIRE: 46 18:09:16 -1947.913787 0.001558 FIRE: 47 18:09:16 -1947.913805 0.001609 FIRE: 48 18:09:16 -1947.913824 0.001967 FIRE: 49 18:09:16 -1947.913845 0.002213 FIRE: 50 18:09:16 -1947.913867 0.002187 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 FIRE: 0 18:09:23 -1947.914555 0.002174 FIRE: 1 18:09:23 -1947.914557 0.002037 FIRE: 2 18:09:23 -1947.914561 0.001773 FIRE: 3 18:09:23 -1947.914566 0.001403 FIRE: 4 18:09:23 -1947.914572 0.000959 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 FIRE: 0 18:09:27 -1947.914572 0.000959 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.754680 Iterations: 108 Function evaluations: 274 Step Time Energy fmax FIRE: 0 18:09:30 -1947.914572 0.000959 FIRE: 1 18:09:30 -1947.914573 0.000909 FIRE: 2 18:09:30 -1947.914574 0.000833 FIRE: 3 18:09:30 -1947.914577 0.000777 FIRE: 4 18:09:30 -1947.914580 0.000707 FIRE: 5 18:09:30 -1947.914584 0.000629 FIRE: 6 18:09:30 -1947.914588 0.000546 FIRE: 7 18:09:30 -1947.914592 0.000486 FIRE: 8 18:09:30 -1947.914597 0.000488 FIRE: 9 18:09:30 -1947.914601 0.000442 FIRE: 10 18:09:30 -1947.914606 0.000332 FIRE: 11 18:09:30 -1947.914609 0.000172 FIRE: 12 18:09:30 -1947.914612 0.000116 FIRE: 13 18:09:30 -1947.914611 0.000167 FIRE: 14 18:09:30 -1947.914611 0.000161 FIRE: 15 18:09:30 -1947.914611 0.000148 FIRE: 16 18:09:30 -1947.914611 0.000129 FIRE: 17 18:09:30 -1947.914611 0.000107 FIRE: 18 18:09:30 -1947.914611 0.000082 FIRE: 19 18:09:30 -1947.914612 0.000081 FIRE: 20 18:09:30 -1947.914612 0.000081 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 FIRE: 0 18:09:35 -3369.293081 0.262767 FIRE: 1 18:09:35 -3369.301610 0.249917 FIRE: 2 18:09:35 -3369.316935 0.224770 FIRE: 3 18:09:35 -3369.335962 0.188388 FIRE: 4 18:09:35 -3369.354901 0.142309 FIRE: 5 18:09:35 -3369.370092 0.088611 FIRE: 6 18:09:35 -3369.378906 0.043813 FIRE: 7 18:09:35 -3369.380819 0.044014 FIRE: 8 18:09:35 -3369.380974 0.043472 FIRE: 9 18:09:35 -3369.381274 0.042397 FIRE: 10 18:09:35 -3369.381702 0.040804 FIRE: 11 18:09:35 -3369.382232 0.038719 FIRE: 12 18:09:35 -3369.382835 0.036174 FIRE: 13 18:09:35 -3369.383475 0.033212 FIRE: 14 18:09:35 -3369.384119 0.029879 FIRE: 15 18:09:35 -3369.384796 0.025832 FIRE: 16 18:09:35 -3369.385455 0.021027 FIRE: 17 18:09:35 -3369.386035 0.015484 FIRE: 18 18:09:35 -3369.386474 0.010589 FIRE: 19 18:09:35 -3369.386749 0.015441 FIRE: 20 18:09:35 -3369.386894 0.018742 FIRE: 21 18:09:35 -3369.386992 0.019824 FIRE: 22 18:09:35 -3369.387124 0.018189 FIRE: 23 18:09:35 -3369.387317 0.013536 FIRE: 24 18:09:35 -3369.387508 0.012079 FIRE: 25 18:09:35 -3369.387565 0.009718 FIRE: 26 18:09:35 -3369.387585 0.009575 FIRE: 27 18:09:35 -3369.387623 0.009289 FIRE: 28 18:09:35 -3369.387676 0.008865 FIRE: 29 18:09:35 -3369.387741 0.008307 FIRE: 30 18:09:35 -3369.387814 0.007622 FIRE: 31 18:09:35 -3369.387889 0.006817 FIRE: 32 18:09:35 -3369.387962 0.005902 FIRE: 33 18:09:35 -3369.388036 0.004777 FIRE: 34 18:09:35 -3369.388104 0.003423 FIRE: 35 18:09:35 -3369.388158 0.002031 FIRE: 36 18:09:35 -3369.388191 0.001267 FIRE: 37 18:09:35 -3369.388198 0.001662 FIRE: 38 18:09:35 -3369.388199 0.001644 FIRE: 39 18:09:36 -3369.388200 0.001607 FIRE: 40 18:09:36 -3369.388203 0.001553 FIRE: 41 18:09:36 -3369.388205 0.001481 FIRE: 42 18:09:36 -3369.388209 0.001393 FIRE: 43 18:09:36 -3369.388212 0.001289 FIRE: 44 18:09:36 -3369.388216 0.001170 FIRE: 45 18:09:36 -3369.388219 0.001023 FIRE: 46 18:09:36 -3369.388223 0.000844 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 FIRE: 0 18:09:44 -3369.388621 0.000739 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.754794 Iterations: 217 Function evaluations: 444 Step Time Energy fmax FIRE: 0 18:09:53 -3369.388621 0.000739 FIRE: 1 18:09:53 -3369.388622 0.000715 FIRE: 2 18:09:53 -3369.388623 0.000668 FIRE: 3 18:09:53 -3369.388625 0.000600 FIRE: 4 18:09:53 -3369.388627 0.000514 FIRE: 5 18:09:53 -3369.388629 0.000414 FIRE: 6 18:09:53 -3369.388631 0.000305 FIRE: 7 18:09:53 -3369.388633 0.000265 FIRE: 8 18:09:53 -3369.388636 0.000264 FIRE: 9 18:09:53 -3369.388638 0.000253 FIRE: 10 18:09:53 -3369.388640 0.000225 FIRE: 11 18:09:53 -3369.388642 0.000201 FIRE: 12 18:09:53 -3369.388644 0.000209 FIRE: 13 18:09:53 -3369.388645 0.000211 FIRE: 14 18:09:53 -3369.388645 0.000162 FIRE: 15 18:09:53 -3369.388645 0.000153 FIRE: 16 18:09:53 -3369.388645 0.000137 FIRE: 17 18:09:53 -3369.388645 0.000114 FIRE: 18 18:09:53 -3369.388645 0.000089 FIRE: 19 18:09:53 -3369.388646 0.000074 FIRE: 20 18:09:53 -3369.388646 0.000059 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, -5.66844938e-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" ] } } ]