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: Co hcp EAM_Dynamo_PunMishin_2012_Co__MO_885079680379_006 [2.507000013809009, 4.093913879321635] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.53500007 0. 0. ] [-6.26750003 10.8556285 0. ] [ 0. 0. 20.4695694 ]] Unrelaxed Cell Vector: [12.535000069045045, -6.267500034522523, 10.8556284962327, 0.0, 0.0, 20.469569396608172] Unrelaxed Cell Energy: -1097.499999927855 Energy of Unrelaxed Cell With Vacancy: -1097.499999927855 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:28:49 -1091.570212 0.269682 FIRE: 1 11:28:49 -1091.580353 0.234868 FIRE: 2 11:28:49 -1091.595172 0.170310 FIRE: 3 11:28:49 -1091.607145 0.088221 FIRE: 4 11:28:49 -1091.611465 0.050561 FIRE: 5 11:28:49 -1091.611722 0.049141 FIRE: 6 11:28:49 -1091.612197 0.046351 FIRE: 7 11:28:49 -1091.612818 0.042289 FIRE: 8 11:28:49 -1091.613495 0.037097 FIRE: 9 11:28:49 -1091.614138 0.030958 FIRE: 10 11:28:49 -1091.614672 0.024104 FIRE: 11 11:28:49 -1091.615057 0.019835 FIRE: 12 11:28:49 -1091.615318 0.022781 FIRE: 13 11:28:49 -1091.615470 0.023641 FIRE: 14 11:28:49 -1091.615567 0.021621 FIRE: 15 11:28:49 -1091.615656 0.018764 FIRE: 16 11:28:49 -1091.615734 0.017075 FIRE: 17 11:28:49 -1091.615752 0.016655 FIRE: 18 11:28:49 -1091.615787 0.015827 FIRE: 19 11:28:49 -1091.615835 0.014614 FIRE: 20 11:28:49 -1091.615891 0.013051 FIRE: 21 11:28:49 -1091.615951 0.011183 FIRE: 22 11:28:49 -1091.616009 0.009068 FIRE: 23 11:28:49 -1091.616060 0.006776 FIRE: 24 11:28:49 -1091.616105 0.004785 FIRE: 25 11:28:49 -1091.616138 0.005214 FIRE: 26 11:28:49 -1091.616157 0.006446 FIRE: 27 11:28:49 -1091.616164 0.007094 FIRE: 28 11:28:49 -1091.616166 0.006992 FIRE: 29 11:28:49 -1091.616169 0.006791 FIRE: 30 11:28:49 -1091.616172 0.006494 FIRE: 31 11:28:49 -1091.616177 0.006105 FIRE: 32 11:28:49 -1091.616183 0.005633 FIRE: 33 11:28:49 -1091.616188 0.005085 FIRE: 34 11:28:49 -1091.616195 0.004472 FIRE: 35 11:28:49 -1091.616201 0.003736 FIRE: 36 11:28:49 -1091.616208 0.002875 FIRE: 37 11:28:49 -1091.616214 0.002187 FIRE: 38 11:28:49 -1091.616219 0.001950 FIRE: 39 11:28:49 -1091.616224 0.001790 FIRE: 40 11:28:49 -1091.616228 0.002340 FIRE: 41 11:28:49 -1091.616232 0.002998 FIRE: 42 11:28:49 -1091.616238 0.003352 FIRE: 43 11:28:49 -1091.616245 0.003301 FIRE: 44 11:28:49 -1091.616254 0.002772 FIRE: 45 11:28:49 -1091.616262 0.001752 FIRE: 46 11:28:49 -1091.616266 0.000950 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.233185 Iterations: 215 Function evaluations: 441 Current VFE: 1.2331846178794876 Energy of Supercell: -1097.499999927855 Unrelaxed Cell Volume: 2785.4028773650693 Current Relaxed Cell Volume: 2782.437502370186 Current Relaxation Volume: 2.9653749948834047 Current Cell: [[ 1.25887926e+01 0.00000000e+00 0.00000000e+00] [-6.29439668e+00 1.09022142e+01 0.00000000e+00] [ 2.30830740e-05 9.48427156e-05 2.02734019e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:28:52 -1091.876815 0.045678 FIRE: 1 11:28:52 -1091.877013 0.039303 FIRE: 2 11:28:52 -1091.877309 0.028583 FIRE: 3 11:28:52 -1091.877574 0.018897 FIRE: 4 11:28:52 -1091.877736 0.018721 FIRE: 5 11:28:52 -1091.877817 0.023074 FIRE: 6 11:28:52 -1091.877870 0.023435 FIRE: 7 11:28:52 -1091.877910 0.018778 FIRE: 8 11:28:52 -1091.877919 0.018036 FIRE: 9 11:28:52 -1091.877935 0.016588 FIRE: 10 11:28:52 -1091.877956 0.014501 FIRE: 11 11:28:52 -1091.877980 0.011879 FIRE: 12 11:28:52 -1091.878004 0.010585 FIRE: 13 11:28:52 -1091.878025 0.009364 FIRE: 14 11:28:52 -1091.878041 0.007869 FIRE: 15 11:28:52 -1091.878052 0.005883 FIRE: 16 11:28:52 -1091.878057 0.003955 FIRE: 17 11:28:52 -1091.878058 0.006030 FIRE: 18 11:28:52 -1091.878058 0.005912 FIRE: 19 11:28:52 -1091.878059 0.005681 FIRE: 20 11:28:52 -1091.878060 0.005342 FIRE: 21 11:28:52 -1091.878062 0.004903 FIRE: 22 11:28:52 -1091.878064 0.004379 FIRE: 23 11:28:52 -1091.878066 0.003786 FIRE: 24 11:28:52 -1091.878068 0.003148 FIRE: 25 11:28:52 -1091.878070 0.002434 FIRE: 26 11:28:52 -1091.878072 0.001731 FIRE: 27 11:28:52 -1091.878073 0.001347 FIRE: 28 11:28:52 -1091.878075 0.001559 FIRE: 29 11:28:52 -1091.878076 0.002133 FIRE: 30 11:28:52 -1091.878076 0.002617 FIRE: 31 11:28:52 -1091.878077 0.002813 FIRE: 32 11:28:52 -1091.878079 0.002622 FIRE: 33 11:28:52 -1091.878080 0.002012 FIRE: 34 11:28:52 -1091.878082 0.001927 FIRE: 35 11:28:52 -1091.878083 0.001550 FIRE: 36 11:28:52 -1091.878083 0.001171 FIRE: 37 11:28:52 -1091.878083 0.001102 FIRE: 38 11:28:52 -1091.878083 0.000969 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.231910 Iterations: 183 Function evaluations: 397 Current VFE: 1.23191021571688 Energy of Supercell: -1097.499999927855 Unrelaxed Cell Volume: 2785.4028773650693 Current Relaxed Cell Volume: 2782.4371843074214 Current Relaxation Volume: 2.965693057647968 Current Cell: [[ 1.25890800e+01 0.00000000e+00 0.00000000e+00] [-6.29454038e+00 1.09024633e+01 0.00000000e+00] [ 2.37184412e-05 9.43416713e-05 2.02724736e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 11:28:54 -1091.878090 0.001162 FIRE: 1 11:28:54 -1091.878090 0.000916 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.231910 Iterations: 279 Function evaluations: 545 Current VFE: 1.2319100158256333 Energy of Supercell: -1097.499999927855 Unrelaxed Cell Volume: 2785.4028773650693 Current Relaxed Cell Volume: 2782.437218008964 Current Relaxation Volume: 2.965659356105334 Current Cell: [[ 1.25890804e+01 0.00000000e+00 0.00000000e+00] [-6.29454080e+00 1.09024633e+01 0.00000000e+00] [ 2.75975065e-07 1.42793463e-06 2.02724731e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 11:28:57 -1091.878090 0.000921 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.231910 Iterations: 144 Function evaluations: 325 Step Time Energy fmax FIRE: 0 11:28:59 -1091.878090 0.000921 FIRE: 1 11:28:59 -1091.878090 0.000728 FIRE: 2 11:28:59 -1091.878090 0.000386 FIRE: 3 11:28:59 -1091.878090 0.000129 FIRE: 4 11:28:59 -1091.878090 0.000410 FIRE: 5 11:28:59 -1091.878090 0.000389 FIRE: 6 11:28:59 -1091.878090 0.000347 FIRE: 7 11:28:59 -1091.878090 0.000288 FIRE: 8 11:28:59 -1091.878090 0.000213 FIRE: 9 11:28:59 -1091.878090 0.000128 FIRE: 10 11:28:59 -1091.878090 0.000052 FIRE: 11 11:28:59 -1091.878090 0.000053 FIRE: 12 11:28:59 -1091.878090 0.000053 FIRE: 13 11:28:59 -1091.878090 0.000051 FIRE: 14 11:28:59 -1091.878090 0.000049 FIRE: 15 11:28:59 -1091.878090 0.000047 FIRE: 16 11:28:59 -1091.878090 0.000044 FIRE: 17 11:28:59 -1091.878090 0.000041 FIRE: 18 11:28:59 -1091.878090 0.000037 FIRE: 19 11:28:59 -1091.878090 0.000032 FIRE: 20 11:28:59 -1091.878090 0.000029 Optimization terminated successfully. Current function value: 1.231910 Iterations: 227 Function evaluations: 486 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.2319096071735203 Vacancy Formation Energy (unrelaxed): 1.5397878784397108 Unrelaxed Cell Volume: 2785.4028773650693 Relaxed Cell Volume: 2782.437218008964 Relaxation Volume: 2.965659356105334 Relaxed Cell Vector: [12.58908208052367, -6.294541793269538, 10.902465085682135, 2.8305261159111727e-07, 1.4638065980523728e-06, 20.27246646983642] Unrelaxed Cell Vector: [12.535000069045045, -6.267500034522523, 10.8556284962327, 0.0, 0.0, 20.469569396608172] Relaxed Cell: [[ 1.25890821e+01 0.00000000e+00 0.00000000e+00] [-6.29454179e+00 1.09024651e+01 0.00000000e+00] [ 2.83052612e-07 1.46380660e-06 2.02724665e+01]] Unrelaxed Cell: [[12.53500007 0. 0. ] [-6.26750003 10.8556285 0. ] [ 0. 0. 20.4695694 ]] Supercell Size: 6 Unrelaxed Cell: [[15.04200008 0. 0. ] [-7.52100004 13.0267542 0. ] [ 0. 0. 24.56348328]] Unrelaxed Cell Vector: [15.042000082854056, -7.521000041427028, 13.026754195479242, 0.0, 0.0, 24.56348327592981] Unrelaxed Cell Energy: -1896.4799998754631 Energy of Unrelaxed Cell With Vacancy: -1896.4799998754631 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:29:02 -1890.550212 0.270119 FIRE: 1 11:29:02 -1890.560358 0.235182 FIRE: 2 11:29:02 -1890.575204 0.170948 FIRE: 3 11:29:02 -1890.587242 0.089331 FIRE: 4 11:29:02 -1890.591667 0.052685 FIRE: 5 11:29:02 -1890.591928 0.051103 FIRE: 6 11:29:02 -1890.592410 0.048000 FIRE: 7 11:29:02 -1890.593044 0.043499 FIRE: 8 11:29:02 -1890.593739 0.037778 FIRE: 9 11:29:02 -1890.594407 0.031072 FIRE: 10 11:29:02 -1890.594974 0.023684 FIRE: 11 11:29:02 -1890.595401 0.019763 FIRE: 12 11:29:02 -1890.595717 0.022654 FIRE: 13 11:29:02 -1890.595934 0.023493 FIRE: 14 11:29:02 -1890.596102 0.022657 FIRE: 15 11:29:02 -1890.596260 0.018494 FIRE: 16 11:29:02 -1890.596387 0.014236 FIRE: 17 11:29:02 -1890.596402 0.014026 FIRE: 18 11:29:02 -1890.596416 0.013761 FIRE: 19 11:29:02 -1890.596443 0.013235 FIRE: 20 11:29:02 -1890.596481 0.012463 FIRE: 21 11:29:02 -1890.596526 0.011461 FIRE: 22 11:29:02 -1890.596576 0.010254 FIRE: 23 11:29:02 -1890.596627 0.008873 FIRE: 24 11:29:02 -1890.596676 0.007353 FIRE: 25 11:29:02 -1890.596724 0.005565 FIRE: 26 11:29:02 -1890.596767 0.004846 FIRE: 27 11:29:02 -1890.596800 0.004137 FIRE: 28 11:29:02 -1890.596822 0.003039 FIRE: 29 11:29:02 -1890.596831 0.002836 FIRE: 30 11:29:02 -1890.596832 0.002790 FIRE: 31 11:29:02 -1890.596833 0.002700 FIRE: 32 11:29:02 -1890.596835 0.002567 FIRE: 33 11:29:02 -1890.596838 0.002395 FIRE: 34 11:29:02 -1890.596842 0.002187 FIRE: 35 11:29:02 -1890.596845 0.001947 FIRE: 36 11:29:02 -1890.596849 0.001747 FIRE: 37 11:29:02 -1890.596853 0.001626 FIRE: 38 11:29:02 -1890.596857 0.001480 FIRE: 39 11:29:02 -1890.596861 0.001308 FIRE: 40 11:29:02 -1890.596865 0.001207 FIRE: 41 11:29:02 -1890.596869 0.001335 FIRE: 42 11:29:02 -1890.596873 0.001337 FIRE: 43 11:29:02 -1890.596877 0.001168 FIRE: 44 11:29:02 -1890.596882 0.001135 FIRE: 45 11:29:02 -1890.596888 0.001056 FIRE: 46 11:29:02 -1890.596893 0.000940 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.041547 Iterations: 209 Function evaluations: 436 Current VFE: 1.041546918564336 Energy of Supercell: -1896.4799998754631 Unrelaxed Cell Volume: 4813.176172086844 Current Relaxed Cell Volume: 4810.00756825263 Current Relaxation Volume: 3.168603834214082 Current Cell: [[ 1.51088105e+01 0.00000000e+00 0.00000000e+00] [-7.55440558e+00 1.30846136e+01 0.00000000e+00] [-1.66983557e-06 9.72933800e-05 2.43306988e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:29:06 -1891.048453 0.044735 FIRE: 1 11:29:06 -1891.048650 0.038341 FIRE: 2 11:29:06 -1891.048947 0.027607 FIRE: 3 11:29:06 -1891.049213 0.018096 FIRE: 4 11:29:06 -1891.049376 0.018535 FIRE: 5 11:29:06 -1891.049459 0.023158 FIRE: 6 11:29:06 -1891.049517 0.023452 FIRE: 7 11:29:06 -1891.049565 0.018511 FIRE: 8 11:29:06 -1891.049586 0.018802 FIRE: 9 11:29:06 -1891.049595 0.018149 FIRE: 10 11:29:06 -1891.049611 0.016874 FIRE: 11 11:29:06 -1891.049632 0.015033 FIRE: 12 11:29:06 -1891.049657 0.012712 FIRE: 13 11:29:06 -1891.049681 0.010024 FIRE: 14 11:29:06 -1891.049703 0.007111 FIRE: 15 11:29:06 -1891.049720 0.004144 FIRE: 16 11:29:06 -1891.049733 0.003346 FIRE: 17 11:29:06 -1891.049739 0.002905 FIRE: 18 11:29:06 -1891.049739 0.003982 FIRE: 19 11:29:06 -1891.049740 0.003897 FIRE: 20 11:29:06 -1891.049741 0.003728 FIRE: 21 11:29:06 -1891.049742 0.003479 FIRE: 22 11:29:06 -1891.049743 0.003156 FIRE: 23 11:29:06 -1891.049744 0.002766 FIRE: 24 11:29:06 -1891.049746 0.002319 FIRE: 25 11:29:06 -1891.049747 0.001899 FIRE: 26 11:29:06 -1891.049749 0.001560 FIRE: 27 11:29:06 -1891.049751 0.001165 FIRE: 28 11:29:06 -1891.049752 0.000877 Relaxation Completed. Steps: 28 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.040244 Iterations: 184 Function evaluations: 405 Current VFE: 1.0402442412053006 Energy of Supercell: -1896.4799998754631 Unrelaxed Cell Volume: 4813.176172086844 Current Relaxed Cell Volume: 4810.0086998110555 Current Relaxation Volume: 3.167472275788896 Current Cell: [[ 1.51090097e+01 0.00000000e+00 0.00000000e+00] [-7.55450483e+00 1.30847862e+01 0.00000000e+00] [-1.71771846e-06 9.68409321e-05 2.43300627e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 11:29:10 -1891.049756 0.000878 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.040244 Iterations: 197 Function evaluations: 415 Step Time Energy fmax FIRE: 0 11:29:13 -1891.049756 0.000878 FIRE: 1 11:29:13 -1891.049756 0.000862 FIRE: 2 11:29:13 -1891.049757 0.000830 FIRE: 3 11:29:13 -1891.049758 0.000774 FIRE: 4 11:29:13 -1891.049759 0.000691 FIRE: 5 11:29:13 -1891.049761 0.000625 FIRE: 6 11:29:13 -1891.049762 0.000727 FIRE: 7 11:29:13 -1891.049763 0.000855 FIRE: 8 11:29:13 -1891.049764 0.000885 FIRE: 9 11:29:13 -1891.049765 0.000708 FIRE: 10 11:29:13 -1891.049766 0.000246 FIRE: 11 11:29:13 -1891.049766 0.000386 FIRE: 12 11:29:13 -1891.049766 0.000359 FIRE: 13 11:29:13 -1891.049766 0.000307 FIRE: 14 11:29:13 -1891.049766 0.000236 FIRE: 15 11:29:13 -1891.049766 0.000154 FIRE: 16 11:29:13 -1891.049766 0.000075 FIRE: 17 11:29:13 -1891.049766 0.000082 FIRE: 18 11:29:13 -1891.049766 0.000083 FIRE: 19 11:29:13 -1891.049766 0.000082 FIRE: 20 11:29:13 -1891.049766 0.000081 Optimization terminated successfully. Current function value: 1.040234 Iterations: 259 Function evaluations: 551 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.0402338732535554 Vacancy Formation Energy (unrelaxed): 1.539787878435618 Unrelaxed Cell Volume: 4813.176172086844 Relaxed Cell Volume: 4810.0086998110555 Relaxation Volume: 3.167472275788896 Relaxed Cell Vector: [15.109018702547491, -7.554509004916907, 13.084794485295486, -3.0213369976897513e-06, 7.901245876318366e-07, 24.330036939592812] Unrelaxed Cell Vector: [15.042000082854056, -7.521000041427028, 13.026754195479242, 0.0, 0.0, 24.56348327592981] Relaxed Cell: [[ 1.51090187e+01 0.00000000e+00 0.00000000e+00] [-7.55450900e+00 1.30847945e+01 0.00000000e+00] [-3.02133700e-06 7.90124588e-07 2.43300369e+01]] Unrelaxed Cell: [[15.04200008 0. 0. ] [-7.52100004 13.0267542 0. ] [ 0. 0. 24.56348328]] Supercell Size: 7 Unrelaxed Cell: [[17.5490001 0. 0. ] [-8.77450005 15.19787989 0. ] [ 0. 0. 28.65739716]] Unrelaxed Cell Vector: [17.549000096663065, -8.774500048331532, 15.197879894725782, 0.0, 0.0, 28.657397155251445] Unrelaxed Cell Energy: -3011.5399998045427 Energy of Unrelaxed Cell With Vacancy: -3011.5399998045427 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:29:17 -3005.610212 0.270119 FIRE: 1 11:29:17 -3005.620366 0.235194 FIRE: 2 11:29:17 -3005.635226 0.170989 FIRE: 3 11:29:17 -3005.647282 0.089421 FIRE: 4 11:29:17 -3005.651737 0.053536 FIRE: 5 11:29:17 -3005.651999 0.051954 FIRE: 6 11:29:17 -3005.652486 0.048853 FIRE: 7 11:29:17 -3005.653126 0.044359 FIRE: 8 11:29:17 -3005.653830 0.038656 FIRE: 9 11:29:17 -3005.654508 0.031990 FIRE: 10 11:29:17 -3005.655087 0.024674 FIRE: 11 11:29:17 -3005.655528 0.019805 FIRE: 12 11:29:17 -3005.655864 0.022715 FIRE: 13 11:29:17 -3005.656108 0.023791 FIRE: 14 11:29:17 -3005.656311 0.023179 FIRE: 15 11:29:17 -3005.656512 0.019085 FIRE: 16 11:29:17 -3005.656689 0.012486 FIRE: 17 11:29:17 -3005.656749 0.011467 FIRE: 18 11:29:17 -3005.656762 0.011241 FIRE: 19 11:29:17 -3005.656788 0.010793 FIRE: 20 11:29:17 -3005.656824 0.010136 FIRE: 21 11:29:17 -3005.656867 0.009286 FIRE: 22 11:29:17 -3005.656915 0.008265 FIRE: 23 11:29:17 -3005.656963 0.007102 FIRE: 24 11:29:17 -3005.657009 0.005831 FIRE: 25 11:29:17 -3005.657054 0.005017 FIRE: 26 11:29:17 -3005.657094 0.004639 FIRE: 27 11:29:17 -3005.657124 0.003895 FIRE: 28 11:29:17 -3005.657142 0.002643 FIRE: 29 11:29:17 -3005.657149 0.002624 FIRE: 30 11:29:17 -3005.657149 0.002576 FIRE: 31 11:29:17 -3005.657151 0.002482 FIRE: 32 11:29:17 -3005.657153 0.002343 FIRE: 33 11:29:17 -3005.657156 0.002163 FIRE: 34 11:29:18 -3005.657160 0.001946 FIRE: 35 11:29:18 -3005.657163 0.001698 FIRE: 36 11:29:18 -3005.657167 0.001427 FIRE: 37 11:29:18 -3005.657171 0.001129 FIRE: 38 11:29:18 -3005.657175 0.001066 FIRE: 39 11:29:18 -3005.657179 0.001037 FIRE: 40 11:29:18 -3005.657183 0.001092 FIRE: 41 11:29:18 -3005.657187 0.001206 FIRE: 42 11:29:18 -3005.657192 0.001185 FIRE: 43 11:29:18 -3005.657196 0.000992 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.773890 Iterations: 211 Function evaluations: 443 Current VFE: 0.7738901865673142 Energy of Supercell: -3011.5399998045427 Unrelaxed Cell Volume: 7643.145495489758 Current Relaxed Cell Volume: 7639.704137230712 Current Relaxation Volume: 3.4413582590459555 Current Cell: [[ 1.76283061e+01 0.00000000e+00 0.00000000e+00] [-8.81415371e+00 1.52665602e+01 0.00000000e+00] [-2.53688349e-05 1.13949993e-04 2.83873442e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:29:23 -3006.376110 0.045616 FIRE: 1 11:29:23 -3006.376309 0.039110 FIRE: 2 11:29:23 -3006.376610 0.028132 FIRE: 3 11:29:23 -3006.376880 0.018201 FIRE: 4 11:29:23 -3006.377046 0.018395 FIRE: 5 11:29:23 -3006.377132 0.023188 FIRE: 6 11:29:23 -3006.377194 0.023688 FIRE: 7 11:29:23 -3006.377246 0.018868 FIRE: 8 11:29:23 -3006.377275 0.019032 FIRE: 9 11:29:23 -3006.377284 0.018376 FIRE: 10 11:29:23 -3006.377300 0.017095 FIRE: 11 11:29:23 -3006.377322 0.015245 FIRE: 12 11:29:23 -3006.377347 0.012912 FIRE: 13 11:29:23 -3006.377373 0.010211 FIRE: 14 11:29:23 -3006.377395 0.007281 FIRE: 15 11:29:23 -3006.377414 0.004297 FIRE: 16 11:29:23 -3006.377428 0.003461 FIRE: 17 11:29:23 -3006.377436 0.003023 FIRE: 18 11:29:23 -3006.377439 0.003947 FIRE: 19 11:29:23 -3006.377439 0.003860 FIRE: 20 11:29:23 -3006.377440 0.003688 FIRE: 21 11:29:23 -3006.377441 0.003435 FIRE: 22 11:29:23 -3006.377443 0.003106 FIRE: 23 11:29:23 -3006.377444 0.002710 FIRE: 24 11:29:23 -3006.377446 0.002273 FIRE: 25 11:29:23 -3006.377448 0.001978 FIRE: 26 11:29:23 -3006.377450 0.001623 FIRE: 27 11:29:23 -3006.377452 0.001215 FIRE: 28 11:29:23 -3006.377454 0.000969 Relaxation Completed. Steps: 28 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.772543 Iterations: 173 Function evaluations: 381 Current VFE: 0.7725431919120638 Energy of Supercell: -3011.5399998045427 Unrelaxed Cell Volume: 7643.145495489758 Current Relaxed Cell Volume: 7639.7046590506025 Current Relaxation Volume: 3.440836439155646 Current Cell: [[ 1.76284523e+01 0.00000000e+00 0.00000000e+00] [-8.81422663e+00 1.52666875e+01 0.00000000e+00] [-2.59626324e-05 1.14374235e-04 2.83868739e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 11:29:28 -3006.377457 0.000970 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.772543 Iterations: 223 Function evaluations: 441 Step Time Energy fmax FIRE: 0 11:29:33 -3006.377457 0.000970 FIRE: 1 11:29:33 -3006.377457 0.000956 FIRE: 2 11:29:33 -3006.377459 0.000927 FIRE: 3 11:29:33 -3006.377461 0.000877 FIRE: 4 11:29:33 -3006.377463 0.000802 FIRE: 5 11:29:33 -3006.377465 0.000733 FIRE: 6 11:29:33 -3006.377468 0.000830 FIRE: 7 11:29:33 -3006.377471 0.000956 FIRE: 8 11:29:33 -3006.377474 0.000988 FIRE: 9 11:29:33 -3006.377476 0.000825 FIRE: 10 11:29:33 -3006.377479 0.000398 FIRE: 11 11:29:33 -3006.377480 0.000190 FIRE: 12 11:29:33 -3006.377481 0.000450 FIRE: 13 11:29:33 -3006.377481 0.000421 FIRE: 14 11:29:33 -3006.377481 0.000367 FIRE: 15 11:29:33 -3006.377481 0.000293 FIRE: 16 11:29:33 -3006.377481 0.000207 FIRE: 17 11:29:33 -3006.377481 0.000119 FIRE: 18 11:29:33 -3006.377481 0.000088 FIRE: 19 11:29:33 -3006.377481 0.000090 FIRE: 20 11:29:33 -3006.377481 0.000097 Optimization terminated successfully. Current function value: 0.772519 Iterations: 244 Function evaluations: 538 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.772518833156937 Vacancy Formation Energy (unrelaxed): 1.539787878448351 Unrelaxed Cell Volume: 7643.145495489758 Relaxed Cell Volume: 7639.7046590506025 Relaxation Volume: 3.440836439155646 Relaxed Cell Vector: [17.62845997034313, -8.81422968430278, 15.2666948265824, -3.6403143889831145e-05, 2.956862946143223e-06, 28.386850243796598] Unrelaxed Cell Vector: [17.549000096663065, -8.774500048331532, 15.197879894725782, 0.0, 0.0, 28.657397155251445] Relaxed Cell: [[ 1.76284600e+01 0.00000000e+00 0.00000000e+00] [-8.81422968e+00 1.52666948e+01 0.00000000e+00] [-3.64031439e-05 2.95686295e-06 2.83868502e+01]] Unrelaxed Cell: [[17.5490001 0. 0. ] [-8.77450005 15.19787989 0. ] [ 0. 0. 28.65739716]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.5397878784397108, 1.539787878435618, 1.539787878448351] Formation Energy By Size: [1.2319096071735203, 1.0402338732535554, 0.772518833156937] Relaxation Volume By Size: [2.965659356105334, 3.167472275788896, 3.440836439155646] [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: [1.53978788 1.53978788] Fitting Results: (array([1.53978788e+00, 1.21428880e-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: [1.23190961 1.04023387] Fitting Results: (array([ 0.77694303, 56.87082215]), 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: [2.96565936 3.16747228] Fitting Results: (array([ 3.44468782, -59.87855859]), 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: [1.53978788 1.53978788] Fitting Results: (array([ 1.53978788e+00, -7.42813044e-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: [1.04023387 0.77251883] Fitting Results: (array([ 0.31719247, 156.17694402]), 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: [3.16747228 3.44083644] Fitting Results: (array([ 3.90577076, -159.47247351]), 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: [1.53978788 1.53978788 1.53978788] Fitting Results: (array([ 1.53978788e+00, -1.29422741e-09]), array([6.20925548e-23]), 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: [1.23190961 1.04023387 0.77251883] Fitting Results: (array([ 0.57083797, 85.69581358]), array([0.00819839]), 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: [2.96565936 3.16747228 3.44083644] Fitting Results: (array([ 3.65139019, -88.78708597]), array([0.00824598]), 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: [1.53978788 1.53978788 1.53978788] Fitting Results: (array([ 1.53978788e+00, -5.37792725e-08, 2.23744475e-07]), 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: [1.23190961 1.04023387 0.77251883] Fitting Results: (array([-1.64804094e-01, 6.88783142e+02, -2.57096965e+03]), 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: [2.96565936 3.16747228 3.44083644] Fitting Results: (array([ 4.38916417, -693.62218521, 2578.42041832]), 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: [1.53978788 1.53978788 1.53978788] Fitting Results: (array([ 1.53978788e+00, -2.85721939e-08, 5.24514417e-07]), 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: [1.23190961 1.04023387 0.77251883] Fitting Results: (array([-3.25457650e-02, 3.99137403e+02, -6.02701203e+03]), 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: [2.96565936 3.16747228 3.44083644] Fitting Results: (array([ 4.25652255e+00, -4.03137041e+02, 6.04447855e+03]), 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: [1.53978788 1.53978788 1.53978788] Fitting Results: (array([ 1.53978788e+00, -2.02525826e-08, 1.69972645e-06]), 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: [1.23190961 1.04023387 0.77251883] Fitting Results: (array([ 5.35740230e-02, 3.03539654e+02, -1.95309632e+04]), 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: [2.96565936 3.16747228 3.44083644] Fitting Results: (array([ 4.17015318e+00, -3.07262246e+02, 1.95875647e+04]), 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: [[1.5397878784299963, 1.5397878784700074], [1.539787878447933], [1.5397878785119534], [1.5397878785004433], [1.5397878784929493]] Formation Energy Fits By Size: [[0.7769430299569008, 0.3171924657485153], [0.5708379683919675], [-0.16480409350221034], [-0.032545765036581395], [0.05357402296847945]] Relaxation Volume Fits By Size: [[3.4446878248047783, 3.905770764251851], [3.6513901869539316], [4.389164168510881], [4.256522550201417], [4.170153183659577]] [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" 1.5397878784700074 "source-unit" "eV" "source-std-uncert-value" 2.4358755126777134e-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" [ "hcp" ] } "host-a" { "source-value" 2.507000013809009 "source-unit" "angstrom" } "host-b" { "source-value" 2.507000013809009 "source-unit" "angstrom" } "host-c" { "source-value" 4.093913879321635 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.389999999711692 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.507000013809009 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.507000013809009 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.093913879321635 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "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" 0.3171924657485153 "source-unit" "eV" "source-std-uncert-value" 0.48199655986623724 } "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" [ "hcp" ] } "host-a" { "source-value" 2.507000013809009 "source-unit" "angstrom" } "host-b" { "source-value" 2.507000013809009 "source-unit" "angstrom" } "host-c" { "source-value" 4.093913879321635 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.389999999711692 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.507000013809009 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.507000013809009 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.093913879321635 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.905770764251851 "source-unit" "angstrom^3" "source-std-uncert-value" 0.48339379963576445 } "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" [ "hcp" ] } "host-a" { "source-value" 2.507000013809009 "source-unit" "angstrom" } "host-b" { "source-value" 2.507000013809009 "source-unit" "angstrom" } "host-c" { "source-value" 4.093913879321635 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } } ]