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_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001 [2.5059671475319187, 4.092227215754037] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.52983574 0. 0. ] [-6.26491787 10.85115605 0. ] [ 0. 0. 20.46113608]] Unrelaxed Cell Vector: [12.529835737659594, -6.264917868829797, 10.851156054059338, 0.0, 0.0, 20.461136078770185] Unrelaxed Cell Energy: -1102.5036667552538 Energy of Unrelaxed Cell With Vacancy: -1102.5036667552538 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:11:58 -1096.195281 0.296750 FIRE: 1 12:11:59 -1096.205733 0.267722 FIRE: 2 12:11:59 -1096.222596 0.213343 FIRE: 3 12:11:59 -1096.239650 0.140602 FIRE: 4 12:11:59 -1096.251365 0.063042 FIRE: 5 12:11:59 -1096.255613 0.056456 FIRE: 6 12:11:59 -1096.255916 0.055108 FIRE: 7 12:11:59 -1096.256485 0.052449 FIRE: 8 12:11:59 -1096.257248 0.048557 FIRE: 9 12:11:59 -1096.258110 0.043543 FIRE: 10 12:11:59 -1096.258970 0.037548 FIRE: 11 12:11:59 -1096.259736 0.030749 FIRE: 12 12:11:59 -1096.260340 0.023368 FIRE: 13 12:11:59 -1096.260787 0.018391 FIRE: 14 12:11:59 -1096.261047 0.024962 FIRE: 15 12:11:59 -1096.261167 0.029219 FIRE: 16 12:11:59 -1096.261187 0.028780 FIRE: 17 12:11:59 -1096.261226 0.027910 FIRE: 18 12:11:59 -1096.261282 0.026627 FIRE: 19 12:11:59 -1096.261351 0.024957 FIRE: 20 12:11:59 -1096.261429 0.022934 FIRE: 21 12:11:59 -1096.261511 0.020602 FIRE: 22 12:11:59 -1096.261594 0.018017 FIRE: 23 12:11:59 -1096.261681 0.014950 FIRE: 24 12:11:59 -1096.261766 0.011454 FIRE: 25 12:11:59 -1096.261840 0.007777 FIRE: 26 12:11:59 -1096.261898 0.004874 FIRE: 27 12:11:59 -1096.261939 0.006219 FIRE: 28 12:11:59 -1096.261968 0.007505 FIRE: 29 12:11:59 -1096.262000 0.009740 FIRE: 30 12:11:59 -1096.262045 0.010864 FIRE: 31 12:11:59 -1096.262106 0.010515 FIRE: 32 12:11:59 -1096.262173 0.008658 FIRE: 33 12:11:59 -1096.262217 0.005881 FIRE: 34 12:11:59 -1096.262214 0.004387 FIRE: 35 12:11:59 -1096.262217 0.004235 FIRE: 36 12:11:59 -1096.262221 0.003945 FIRE: 37 12:11:59 -1096.262227 0.003550 FIRE: 38 12:11:59 -1096.262234 0.003150 FIRE: 39 12:11:59 -1096.262240 0.002825 FIRE: 40 12:11:59 -1096.262246 0.002446 FIRE: 41 12:11:59 -1096.262250 0.002207 FIRE: 42 12:11:59 -1096.262253 0.002203 FIRE: 43 12:11:59 -1096.262255 0.002220 FIRE: 44 12:11:59 -1096.262256 0.002097 FIRE: 45 12:11:59 -1096.262258 0.001728 FIRE: 46 12:12:00 -1096.262259 0.001153 FIRE: 47 12:12:00 -1096.262259 0.001123 FIRE: 48 12:12:00 -1096.262259 0.001063 FIRE: 49 12:12:00 -1096.262260 0.000975 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.779740 Iterations: 212 Function evaluations: 437 Current VFE: 1.7797395231502833 Energy of Supercell: -1102.5036667552538 Unrelaxed Cell Volume: 2781.9615966735373 Current Relaxed Cell Volume: 2780.2495337634227 Current Relaxation Volume: 1.7120629101145823 Current Cell: [[ 1.25536763e+01 0.00000000e+00 0.00000000e+00] [-6.27683803e+00 1.08718028e+01 0.00000000e+00] [-6.53477052e-05 1.28325219e-04 2.03709500e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:10 -1096.313913 0.017588 FIRE: 1 12:12:10 -1096.313941 0.015614 FIRE: 2 12:12:10 -1096.313987 0.012165 FIRE: 3 12:12:10 -1096.314033 0.008429 FIRE: 4 12:12:10 -1096.314067 0.006613 FIRE: 5 12:12:10 -1096.314086 0.007389 FIRE: 6 12:12:10 -1096.314096 0.008074 FIRE: 7 12:12:10 -1096.314102 0.007383 FIRE: 8 12:12:10 -1096.314103 0.007123 FIRE: 9 12:12:10 -1096.314106 0.006613 FIRE: 10 12:12:10 -1096.314109 0.005875 FIRE: 11 12:12:10 -1096.314112 0.004940 FIRE: 12 12:12:10 -1096.314116 0.003850 FIRE: 13 12:12:10 -1096.314119 0.003551 FIRE: 14 12:12:11 -1096.314122 0.003265 FIRE: 15 12:12:11 -1096.314124 0.002827 FIRE: 16 12:12:11 -1096.314125 0.002189 FIRE: 17 12:12:11 -1096.314126 0.002076 FIRE: 18 12:12:11 -1096.314126 0.002037 FIRE: 19 12:12:11 -1096.314126 0.001961 FIRE: 20 12:12:11 -1096.314126 0.001849 FIRE: 21 12:12:11 -1096.314126 0.001705 FIRE: 22 12:12:11 -1096.314126 0.001533 FIRE: 23 12:12:11 -1096.314127 0.001341 FIRE: 24 12:12:11 -1096.314127 0.001138 FIRE: 25 12:12:11 -1096.314127 0.000917 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.779524 Iterations: 185 Function evaluations: 393 Current VFE: 1.7795238663570672 Energy of Supercell: -1102.5036667552538 Unrelaxed Cell Volume: 2781.9615966735373 Current Relaxed Cell Volume: 2780.248508016659 Current Relaxation Volume: 1.7130886568784263 Current Cell: [[ 1.25537795e+01 0.00000000e+00 0.00000000e+00] [-6.27688955e+00 1.08718921e+01 0.00000000e+00] [-6.65926240e-05 1.28072795e-04 2.03706078e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:20 -1096.314128 0.000985 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.779524 Iterations: 284 Function evaluations: 531 Step Time Energy fmax FIRE: 0 12:12:32 -1096.314128 0.001001 FIRE: 1 12:12:32 -1096.314128 0.000890 FIRE: 2 12:12:32 -1096.314129 0.000718 FIRE: 3 12:12:32 -1096.314129 0.000624 FIRE: 4 12:12:32 -1096.314130 0.000628 FIRE: 5 12:12:32 -1096.314130 0.000722 FIRE: 6 12:12:32 -1096.314131 0.000737 FIRE: 7 12:12:32 -1096.314131 0.000610 FIRE: 8 12:12:32 -1096.314131 0.000415 FIRE: 9 12:12:32 -1096.314132 0.000319 FIRE: 10 12:12:32 -1096.314132 0.000353 FIRE: 11 12:12:32 -1096.314132 0.000327 FIRE: 12 12:12:32 -1096.314132 0.000278 FIRE: 13 12:12:32 -1096.314132 0.000210 FIRE: 14 12:12:32 -1096.314132 0.000128 FIRE: 15 12:12:32 -1096.314132 0.000063 FIRE: 16 12:12:32 -1096.314132 0.000082 FIRE: 17 12:12:32 -1096.314132 0.000081 FIRE: 18 12:12:32 -1096.314132 0.000079 FIRE: 19 12:12:32 -1096.314132 0.000076 FIRE: 20 12:12:32 -1096.314132 0.000072 Optimization terminated successfully. Current function value: 1.779520 Iterations: 346 Function evaluations: 673 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7795202253689695 Vacancy Formation Energy (unrelaxed): 1.8983713086824991 Unrelaxed Cell Volume: 2781.9615966735373 Relaxed Cell Volume: 2780.248508016659 Relaxation Volume: 1.7130886568784263 Relaxed Cell Vector: [12.553788796674901, -6.276894169005848, 10.871900207737006, -1.2668675808095975e-07, 6.715800359826626e-07, 20.370578106291035] Unrelaxed Cell Vector: [12.529835737659594, -6.264917868829797, 10.851156054059338, 0.0, 0.0, 20.461136078770185] Relaxed Cell: [[ 1.25537888e+01 0.00000000e+00 0.00000000e+00] [-6.27689417e+00 1.08719002e+01 0.00000000e+00] [-1.26686758e-07 6.71580036e-07 2.03705781e+01]] Unrelaxed Cell: [[12.52983574 0. 0. ] [-6.26491787 10.85115605 0. ] [ 0. 0. 20.46113608]] Supercell Size: 6 Unrelaxed Cell: [[15.03580289 0. 0. ] [-7.51790144 13.02138726 0. ] [ 0. 0. 24.55336329]] Unrelaxed Cell Vector: [15.035802885191512, -7.517901442595756, 13.021387264871207, 0.0, 0.0, 24.553363294524225] Unrelaxed Cell Energy: -1905.1263361538229 Energy of Unrelaxed Cell With Vacancy: -1905.1263361538229 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:47 -1898.817950 0.296750 FIRE: 1 12:12:47 -1898.828403 0.267734 FIRE: 2 12:12:47 -1898.845269 0.213373 FIRE: 3 12:12:47 -1898.862329 0.140649 FIRE: 4 12:12:47 -1898.874068 0.063123 FIRE: 5 12:12:47 -1898.878415 0.059574 FIRE: 6 12:12:47 -1898.878734 0.058015 FIRE: 7 12:12:47 -1898.879334 0.054948 FIRE: 8 12:12:47 -1898.880144 0.050474 FIRE: 9 12:12:47 -1898.881071 0.044746 FIRE: 10 12:12:47 -1898.882014 0.038641 FIRE: 11 12:12:47 -1898.882881 0.032237 FIRE: 12 12:12:47 -1898.883604 0.025392 FIRE: 13 12:12:47 -1898.884199 0.020122 FIRE: 14 12:12:47 -1898.884633 0.027276 FIRE: 15 12:12:47 -1898.884935 0.032277 FIRE: 16 12:12:47 -1898.885184 0.033294 FIRE: 17 12:12:47 -1898.885438 0.029198 FIRE: 18 12:12:47 -1898.885674 0.019535 FIRE: 19 12:12:47 -1898.885766 0.013746 FIRE: 20 12:12:47 -1898.885785 0.013467 FIRE: 21 12:12:47 -1898.885823 0.012916 FIRE: 22 12:12:47 -1898.885875 0.012107 FIRE: 23 12:12:47 -1898.885937 0.011059 FIRE: 24 12:12:47 -1898.886005 0.009800 FIRE: 25 12:12:47 -1898.886072 0.008364 FIRE: 26 12:12:47 -1898.886135 0.006791 FIRE: 27 12:12:47 -1898.886195 0.004953 FIRE: 28 12:12:47 -1898.886246 0.004654 FIRE: 29 12:12:47 -1898.886283 0.005545 FIRE: 30 12:12:47 -1898.886307 0.005871 FIRE: 31 12:12:47 -1898.886318 0.005396 FIRE: 32 12:12:47 -1898.886320 0.005293 FIRE: 33 12:12:47 -1898.886323 0.005088 FIRE: 34 12:12:47 -1898.886327 0.004787 FIRE: 35 12:12:47 -1898.886332 0.004394 FIRE: 36 12:12:47 -1898.886338 0.003918 FIRE: 37 12:12:47 -1898.886344 0.003371 FIRE: 38 12:12:47 -1898.886350 0.002763 FIRE: 39 12:12:48 -1898.886357 0.002040 FIRE: 40 12:12:48 -1898.886362 0.001385 FIRE: 41 12:12:48 -1898.886367 0.001212 FIRE: 42 12:12:48 -1898.886371 0.001089 FIRE: 43 12:12:48 -1898.886373 0.001857 FIRE: 44 12:12:48 -1898.886375 0.002415 FIRE: 45 12:12:48 -1898.886377 0.002668 FIRE: 46 12:12:48 -1898.886381 0.002546 FIRE: 47 12:12:48 -1898.886386 0.002034 FIRE: 48 12:12:48 -1898.886392 0.001166 FIRE: 49 12:12:48 -1898.886396 0.000860 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.741766 Iterations: 216 Function evaluations: 446 Current VFE: 1.7417659821906 Energy of Supercell: -1905.1263361538229 Unrelaxed Cell Volume: 4807.229639051877 Current Relaxed Cell Volume: 4806.43278397085 Current Relaxation Volume: 0.7968550810264787 Current Cell: [[ 1.50668206e+01 0.00000000e+00 0.00000000e+00] [-7.53341033e+00 1.30482491e+01 0.00000000e+00] [ 1.28320318e-04 -3.15814915e-06 2.44483197e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:59 -1898.974556 0.016951 FIRE: 1 12:12:59 -1898.974583 0.014966 FIRE: 2 12:12:59 -1898.974628 0.011497 FIRE: 3 12:12:59 -1898.974673 0.007776 FIRE: 4 12:12:59 -1898.974707 0.006206 FIRE: 5 12:12:59 -1898.974727 0.007311 FIRE: 6 12:12:59 -1898.974738 0.008097 FIRE: 7 12:12:59 -1898.974745 0.007329 FIRE: 8 12:12:59 -1898.974749 0.006416 FIRE: 9 12:12:59 -1898.974751 0.006268 FIRE: 10 12:12:59 -1898.974753 0.005975 FIRE: 11 12:12:59 -1898.974756 0.005544 FIRE: 12 12:12:59 -1898.974759 0.004986 FIRE: 13 12:12:59 -1898.974763 0.004315 FIRE: 14 12:12:59 -1898.974767 0.003548 FIRE: 15 12:12:59 -1898.974770 0.002705 FIRE: 16 12:12:59 -1898.974772 0.001720 FIRE: 17 12:12:59 -1898.974773 0.001156 FIRE: 18 12:12:59 -1898.974774 0.001331 FIRE: 19 12:12:59 -1898.974774 0.001308 FIRE: 20 12:12:59 -1898.974774 0.001264 FIRE: 21 12:12:59 -1898.974774 0.001198 FIRE: 22 12:12:59 -1898.974774 0.001113 FIRE: 23 12:13:00 -1898.974774 0.001011 FIRE: 24 12:13:00 -1898.974775 0.000896 Relaxation Completed. Steps: 24 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.741546 Iterations: 184 Function evaluations: 395 Current VFE: 1.7415463796317 Energy of Supercell: -1905.1263361538229 Unrelaxed Cell Volume: 4807.229639051877 Current Relaxed Cell Volume: 4806.43428306567 Current Relaxation Volume: 0.7953559862071415 Current Cell: [[ 1.50668975e+01 0.00000000e+00 0.00000000e+00] [-7.53344919e+00 1.30483158e+01 0.00000000e+00] [ 1.28153659e-04 -3.22905238e-06 2.44480776e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:13:09 -1898.974775 0.000936 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.741546 Iterations: 189 Function evaluations: 405 Step Time Energy fmax FIRE: 0 12:13:20 -1898.974775 0.000948 FIRE: 1 12:13:20 -1898.974775 0.000841 FIRE: 2 12:13:20 -1898.974776 0.000651 FIRE: 3 12:13:20 -1898.974776 0.000501 FIRE: 4 12:13:20 -1898.974777 0.000376 FIRE: 5 12:13:20 -1898.974777 0.000478 FIRE: 6 12:13:20 -1898.974777 0.000617 FIRE: 7 12:13:20 -1898.974777 0.000687 FIRE: 8 12:13:20 -1898.974778 0.000665 FIRE: 9 12:13:20 -1898.974778 0.000517 FIRE: 10 12:13:20 -1898.974778 0.000223 FIRE: 11 12:13:20 -1898.974778 0.000282 FIRE: 12 12:13:20 -1898.974778 0.000262 FIRE: 13 12:13:20 -1898.974779 0.000223 FIRE: 14 12:13:20 -1898.974779 0.000169 FIRE: 15 12:13:20 -1898.974779 0.000104 FIRE: 16 12:13:20 -1898.974779 0.000050 FIRE: 17 12:13:20 -1898.974779 0.000042 FIRE: 18 12:13:20 -1898.974779 0.000088 FIRE: 19 12:13:20 -1898.974779 0.000086 FIRE: 20 12:13:20 -1898.974779 0.000083 Optimization terminated successfully. Current function value: 1.741543 Iterations: 251 Function evaluations: 553 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7415429283059893 Vacancy Formation Energy (unrelaxed): 1.8983713086788612 Unrelaxed Cell Volume: 4807.229639051877 Relaxed Cell Volume: 4806.43428306567 Relaxation Volume: 0.7953559862071415 Relaxed Cell Vector: [15.066903631764344, -7.533450392421468, 13.04832069415571, 1.3316088297768025e-06, -2.784110822013058e-06, 24.448059607310952] Unrelaxed Cell Vector: [15.035802885191512, -7.517901442595756, 13.021387264871207, 0.0, 0.0, 24.553363294524225] Relaxed Cell: [[ 1.50669036e+01 0.00000000e+00 0.00000000e+00] [-7.53345039e+00 1.30483207e+01 0.00000000e+00] [ 1.33160883e-06 -2.78411082e-06 2.44480596e+01]] Unrelaxed Cell: [[15.03580289 0. 0. ] [-7.51790144 13.02138726 0. ] [ 0. 0. 24.55336329]] Supercell Size: 7 Unrelaxed Cell: [[17.54177003 0. 0. ] [-8.77088502 15.19161848 0. ] [ 0. 0. 28.64559051]] Unrelaxed Cell Vector: [17.54177003272343, -8.770885016361715, 15.191618475683075, 0.0, 0.0, 28.64559051027826] Unrelaxed Cell Energy: -3025.270061574697 Energy of Unrelaxed Cell With Vacancy: -3025.270061574697 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:13:34 -3018.961676 0.296750 FIRE: 1 12:13:34 -3018.972129 0.267734 FIRE: 2 12:13:34 -3018.988994 0.213373 FIRE: 3 12:13:34 -3019.006055 0.140651 FIRE: 4 12:13:34 -3019.017796 0.063127 FIRE: 5 12:13:34 -3019.022150 0.059814 FIRE: 6 12:13:34 -3019.022470 0.058296 FIRE: 7 12:13:34 -3019.023074 0.055310 FIRE: 8 12:13:34 -3019.023889 0.050960 FIRE: 9 12:13:34 -3019.024825 0.045402 FIRE: 10 12:13:34 -3019.025782 0.038840 FIRE: 11 12:13:34 -3019.026669 0.032376 FIRE: 12 12:13:34 -3019.027421 0.025589 FIRE: 13 12:13:35 -3019.028060 0.020213 FIRE: 14 12:13:35 -3019.028558 0.027460 FIRE: 15 12:13:35 -3019.028949 0.032675 FIRE: 16 12:13:35 -3019.029310 0.034006 FIRE: 17 12:13:35 -3019.029697 0.030256 FIRE: 18 12:13:35 -3019.030070 0.020880 FIRE: 19 12:13:35 -3019.030272 0.009818 FIRE: 20 12:13:35 -3019.030289 0.009624 FIRE: 21 12:13:35 -3019.030320 0.009240 FIRE: 22 12:13:35 -3019.030364 0.008675 FIRE: 23 12:13:35 -3019.030416 0.007944 FIRE: 24 12:13:35 -3019.030472 0.007064 FIRE: 25 12:13:35 -3019.030528 0.006059 FIRE: 26 12:13:35 -3019.030580 0.004956 FIRE: 27 12:13:35 -3019.030628 0.003669 FIRE: 28 12:13:35 -3019.030669 0.004066 FIRE: 29 12:13:35 -3019.030700 0.004971 FIRE: 30 12:13:35 -3019.030721 0.005291 FIRE: 31 12:13:35 -3019.030734 0.004799 FIRE: 32 12:13:35 -3019.030743 0.003556 FIRE: 33 12:13:35 -3019.030751 0.003524 FIRE: 34 12:13:35 -3019.030752 0.003459 FIRE: 35 12:13:35 -3019.030756 0.003329 FIRE: 36 12:13:35 -3019.030762 0.003139 FIRE: 37 12:13:35 -3019.030768 0.002893 FIRE: 38 12:13:35 -3019.030775 0.002597 FIRE: 39 12:13:35 -3019.030783 0.002260 FIRE: 40 12:13:35 -3019.030790 0.001890 FIRE: 41 12:13:35 -3019.030797 0.001458 FIRE: 42 12:13:35 -3019.030804 0.001331 FIRE: 43 12:13:35 -3019.030810 0.001611 FIRE: 44 12:13:35 -3019.030815 0.001737 FIRE: 45 12:13:35 -3019.030818 0.001628 FIRE: 46 12:13:35 -3019.030821 0.001304 FIRE: 47 12:13:35 -3019.030824 0.001062 FIRE: 48 12:13:35 -3019.030826 0.001115 FIRE: 49 12:13:35 -3019.030829 0.001190 FIRE: 50 12:13:35 -3019.030833 0.001863 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.689298 Iterations: 199 Function evaluations: 430 Current VFE: 1.6892984895598602 Energy of Supercell: -3025.270061574697 Unrelaxed Cell Volume: 7633.70262127218 Current Relaxed Cell Volume: 7634.187781250216 Current Relaxation Volume: -0.48515997803588107 Current Cell: [[ 1.75794056e+01 0.00000000e+00 0.00000000e+00] [-8.78970283e+00 1.52242120e+01 0.00000000e+00] [ 1.12501774e-04 -1.72858188e-05 2.85248801e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:13:49 -3019.170748 0.015449 FIRE: 1 12:13:49 -3019.170777 0.013654 FIRE: 2 12:13:49 -3019.170822 0.011147 FIRE: 3 12:13:49 -3019.170868 0.007843 FIRE: 4 12:13:49 -3019.170903 0.005831 FIRE: 5 12:13:49 -3019.170923 0.007419 FIRE: 6 12:13:49 -3019.170934 0.008191 FIRE: 7 12:13:49 -3019.170942 0.007208 FIRE: 8 12:13:49 -3019.170947 0.006498 FIRE: 9 12:13:49 -3019.170948 0.006351 FIRE: 10 12:13:49 -3019.170950 0.006060 FIRE: 11 12:13:49 -3019.170954 0.005633 FIRE: 12 12:13:49 -3019.170957 0.005080 FIRE: 13 12:13:49 -3019.170961 0.004414 FIRE: 14 12:13:49 -3019.170965 0.003651 FIRE: 15 12:13:49 -3019.170968 0.002812 FIRE: 16 12:13:49 -3019.170970 0.001829 FIRE: 17 12:13:49 -3019.170972 0.001226 FIRE: 18 12:13:49 -3019.170973 0.001244 FIRE: 19 12:13:49 -3019.170973 0.001223 FIRE: 20 12:13:49 -3019.170973 0.001180 FIRE: 21 12:13:49 -3019.170973 0.001117 FIRE: 22 12:13:49 -3019.170973 0.001037 FIRE: 23 12:13:49 -3019.170973 0.000941 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.689073 Iterations: 187 Function evaluations: 404 Current VFE: 1.6890733487148282 Energy of Supercell: -3025.270061574697 Unrelaxed Cell Volume: 7633.70262127218 Current Relaxed Cell Volume: 7634.195150332703 Current Relaxation Volume: -0.49252906052242906 Current Cell: [[ 1.75794670e+01 0.00000000e+00 0.00000000e+00] [-8.78973369e+00 1.52242648e+01 0.00000000e+00] [ 1.11091669e-04 -1.79175200e-05 2.85247091e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:14:02 -3019.170974 0.000965 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.689073 Iterations: 226 Function evaluations: 445 Step Time Energy fmax FIRE: 0 12:14:15 -3019.170974 0.000973 FIRE: 1 12:14:15 -3019.170974 0.000858 FIRE: 2 12:14:16 -3019.170974 0.000723 FIRE: 3 12:14:16 -3019.170975 0.000558 FIRE: 4 12:14:16 -3019.170975 0.000395 FIRE: 5 12:14:16 -3019.170976 0.000511 FIRE: 6 12:14:16 -3019.170976 0.000654 FIRE: 7 12:14:16 -3019.170977 0.000730 FIRE: 8 12:14:16 -3019.170977 0.000713 FIRE: 9 12:14:16 -3019.170978 0.000565 FIRE: 10 12:14:16 -3019.170978 0.000265 FIRE: 11 12:14:16 -3019.170979 0.000300 FIRE: 12 12:14:16 -3019.170979 0.000447 FIRE: 13 12:14:16 -3019.170979 0.000418 FIRE: 14 12:14:16 -3019.170979 0.000364 FIRE: 15 12:14:16 -3019.170979 0.000287 FIRE: 16 12:14:16 -3019.170979 0.000193 FIRE: 17 12:14:16 -3019.170979 0.000092 FIRE: 18 12:14:16 -3019.170979 0.000065 FIRE: 19 12:14:16 -3019.170979 0.000097 FIRE: 20 12:14:16 -3019.170979 0.000096 Optimization terminated successfully. Current function value: 1.689068 Iterations: 261 Function evaluations: 553 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.6890679576367802 Vacancy Formation Energy (unrelaxed): 1.898371308662263 Unrelaxed Cell Volume: 7633.70262127218 Relaxed Cell Volume: 7634.195150332703 Relaxation Volume: -0.49252906052242906 Relaxed Cell Vector: [17.5794723701868, -8.78973547523719, 15.224269661730583, 2.4823769311793842e-06, -2.6254045811225618e-05, 28.524691056450656] Unrelaxed Cell Vector: [17.54177003272343, -8.770885016361715, 15.191618475683075, 0.0, 0.0, 28.64559051027826] Relaxed Cell: [[ 1.75794724e+01 0.00000000e+00 0.00000000e+00] [-8.78973548e+00 1.52242697e+01 0.00000000e+00] [ 2.48237693e-06 -2.62540458e-05 2.85246911e+01]] Unrelaxed Cell: [[17.54177003 0. 0. ] [-8.77088502 15.19161848 0. ] [ 0. 0. 28.64559051]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8983713086824991, 1.8983713086788612, 1.898371308662263] Formation Energy By Size: [1.7795202253689695, 1.7415429283059893, 1.6890679576367802] Relaxation Volume By Size: [1.7130886568784263, 0.7953559862071415, -0.49252906052242906] [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: [1.89837131 1.89837131] Fitting Results: (array([1.89837131e+00, 1.07928501e-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: [1.77952023 1.74154293] Fitting Results: (array([ 1.68937631, 11.26798924]), 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: [1.71308866 0.79535599] Fitting Results: (array([ -0.46526581, 272.29430888]), 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: [1.89837131 1.89837131] Fitting Results: (array([1.89837131e+00, 9.68282057e-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: [1.74154293 1.68906796] Fitting Results: (array([ 1.59981919, 30.61232777]), 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: [ 0.79535599 -0.49252906] Fitting Results: (array([ -2.68294772, 751.31360112]), 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: [1.89837131 1.89837131 1.89837131] Fitting Results: (array([1.89837131e+00, 3.57666939e-09]), array([6.15368136e-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: [1.77952023 1.74154293 1.68906796] Fitting Results: (array([ 1.64922807, 16.88295418]), array([0.00031109]), 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: [ 1.71308866 0.79535599 -0.49252906] Fitting Results: (array([ -1.45944723, 411.3363612 ]), array([0.190758]), 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: [1.89837131 1.89837131 1.89837131] Fitting Results: (array([ 1.89837131e+00, 5.58263106e-08, -2.22740945e-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: [1.77952023 1.74154293 1.68906796] Fitting Results: (array([ 1.50592866, 134.36136564, -500.81209772]), 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: [ 1.71308866 0.79535599 -0.49252906] Fitting Results: (array([-5.00793682e+00, 3.32042655e+03, -1.24014918e+04]), 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: [1.89837131 1.89837131 1.89837131] Fitting Results: (array([ 1.89837131e+00, 3.07322898e-08, -5.22161885e-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: [1.77952023 1.74154293 1.68906796] Fitting Results: (array([ 1.53169192, 77.93981648, -1174.03196117]), 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: [ 1.71308866 0.79535599 -0.49252906] Fitting Results: (array([-4.36996718e+00, 1.92327304e+03, -2.90722765e+04]), 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: [1.89837131 1.89837131 1.89837131] Fitting Results: (array([ 1.89837131e+00, 2.24499933e-08, -1.69210290e-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: [1.77952023 1.74154293 1.68906796] Fitting Results: (array([ 1.54846763e+00, 5.93178505e+01, -3.80453447e+03]), 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: [ 1.71308866 0.79535599 -0.49252906] Fitting Results: (array([-3.95455432e+00, 1.46214169e+03, -9.42107897e+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: [[1.8983713086738643, 1.8983713086340332], [1.898371308656008], [1.898371308592273], [1.8983713086037322], [1.898371308611194]] Formation Energy Fits By Size: [[1.6893763114612366, 1.599819188624582], [1.6492280707568263], [1.5059286566184116], [1.5316919210723912], [1.5484676273650329]] Relaxation Volume Fits By Size: [[-0.46526581416550095, -2.682947722676659], [-1.4594472287596068], [-5.00793682030932], [-4.369967179547316], [-3.9545543215936014]] [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" 1.8983713086340332 "source-unit" "eV" "source-std-uncert-value" 5.391078048139966e-06 } "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" 2.5059671475319187 "source-unit" "angstrom" } "host-b" { "source-value" 2.5059671475319187 "source-unit" "angstrom" } "host-c" { "source-value" 4.092227215754037 "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" 4.4100146670206355 "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" 2.5059671475319187 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5059671475319187 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.092227215754037 "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" 1.599819188624582 "source-unit" "eV" "source-std-uncert-value" 0.09389053216094499 } "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" 2.5059671475319187 "source-unit" "angstrom" } "host-b" { "source-value" 2.5059671475319187 "source-unit" "angstrom" } "host-c" { "source-value" 4.092227215754037 "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" 4.4100146670206355 "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" 2.5059671475319187 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5059671475319187 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.092227215754037 "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" -2.682947722676659 "source-unit" "angstrom^3" "source-std-uncert-value" 2.324989098816666 } "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" 2.5059671475319187 "source-unit" "angstrom" } "host-b" { "source-value" 2.5059671475319187 "source-unit" "angstrom" } "host-c" { "source-value" 4.092227215754037 "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" ] } } ]