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: Ti hcp EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 [2.933859895879866, 4.79097314781377] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.66929948 0. 0. ] [-7.33464974 12.703986 0. ] [ 0. 0. 23.95486574]] Unrelaxed Cell Vector: [14.66929947939933, -7.334649739699665, 12.70398600488166, 0.0, 0.0, 23.95486573906885] Unrelaxed Cell Energy: -1217.5021500860348 Energy of Unrelaxed Cell With Vacancy: -1217.5021500860348 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:01:28 -1210.939394 0.221727 FIRE: 1 17:01:28 -1210.945340 0.207417 FIRE: 2 17:01:28 -1210.955700 0.180054 FIRE: 3 17:01:28 -1210.967884 0.141820 FIRE: 4 17:01:28 -1210.979036 0.096255 FIRE: 5 17:01:28 -1210.986924 0.049579 FIRE: 6 17:01:28 -1210.990711 0.039771 FIRE: 7 17:01:28 -1210.991213 0.050863 FIRE: 8 17:01:28 -1210.991400 0.049591 FIRE: 9 17:01:28 -1210.991757 0.047080 FIRE: 10 17:01:28 -1210.992251 0.043388 FIRE: 11 17:01:28 -1210.992840 0.038607 FIRE: 12 17:01:28 -1210.993470 0.032855 FIRE: 13 17:01:28 -1210.994089 0.026281 FIRE: 14 17:01:28 -1210.994643 0.021293 FIRE: 15 17:01:28 -1210.995131 0.016268 FIRE: 16 17:01:28 -1210.995478 0.010400 FIRE: 17 17:01:28 -1210.995623 0.010061 FIRE: 18 17:01:28 -1210.995580 0.018068 FIRE: 19 17:01:28 -1210.995590 0.017846 FIRE: 20 17:01:28 -1210.995610 0.017405 FIRE: 21 17:01:28 -1210.995638 0.016752 FIRE: 22 17:01:28 -1210.995674 0.015898 FIRE: 23 17:01:28 -1210.995715 0.014857 FIRE: 24 17:01:28 -1210.995761 0.013645 FIRE: 25 17:01:28 -1210.995808 0.012286 FIRE: 26 17:01:28 -1210.995860 0.010671 FIRE: 27 17:01:28 -1210.995914 0.008824 FIRE: 28 17:01:28 -1210.995967 0.006663 FIRE: 29 17:01:28 -1210.996014 0.004272 FIRE: 30 17:01:28 -1210.996052 0.003417 FIRE: 31 17:01:28 -1210.996080 0.004043 FIRE: 32 17:01:28 -1210.996102 0.004906 FIRE: 33 17:01:28 -1210.996126 0.006297 FIRE: 34 17:01:28 -1210.996159 0.006947 FIRE: 35 17:01:28 -1210.996203 0.006647 FIRE: 36 17:01:28 -1210.996250 0.005366 FIRE: 37 17:01:28 -1210.996285 0.003450 FIRE: 38 17:01:28 -1210.996290 0.002497 FIRE: 39 17:01:28 -1210.996291 0.002404 FIRE: 40 17:01:29 -1210.996293 0.002227 FIRE: 41 17:01:29 -1210.996296 0.001982 FIRE: 42 17:01:29 -1210.996299 0.001699 FIRE: 43 17:01:29 -1210.996302 0.001527 FIRE: 44 17:01:29 -1210.996305 0.001326 FIRE: 45 17:01:29 -1210.996306 0.001134 FIRE: 46 17:01:29 -1210.996308 0.001173 FIRE: 47 17:01:29 -1210.996309 0.001247 FIRE: 48 17:01:29 -1210.996309 0.001248 FIRE: 49 17:01:29 -1210.996310 0.001104 FIRE: 50 17:01:29 -1210.996310 0.000798 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.593801 Iterations: 209 Function evaluations: 433 Current VFE: 1.5938011014388849 Energy of Supercell: -1217.5021500860348 Unrelaxed Cell Volume: 4464.194650341174 Current Relaxed Cell Volume: 4461.3199425557905 Current Relaxation Volume: 2.8747077853831797 Current Cell: [[ 1.46954074e+01 0.00000000e+00 0.00000000e+00] [-7.34770403e+00 1.27265969e+01 0.00000000e+00] [-6.45694758e-05 1.03681359e-04 2.38544524e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:01:39 -1211.038340 0.012677 FIRE: 1 17:01:39 -1211.038356 0.011735 FIRE: 2 17:01:39 -1211.038382 0.010002 FIRE: 3 17:01:39 -1211.038414 0.007809 FIRE: 4 17:01:39 -1211.038442 0.005759 FIRE: 5 17:01:39 -1211.038464 0.004740 FIRE: 6 17:01:39 -1211.038479 0.004944 FIRE: 7 17:01:39 -1211.038488 0.005316 FIRE: 8 17:01:39 -1211.038494 0.005069 FIRE: 9 17:01:39 -1211.038498 0.004034 FIRE: 10 17:01:39 -1211.038498 0.003914 FIRE: 11 17:01:39 -1211.038500 0.003678 FIRE: 12 17:01:39 -1211.038501 0.003481 FIRE: 13 17:01:39 -1211.038503 0.003266 FIRE: 14 17:01:39 -1211.038506 0.002999 FIRE: 15 17:01:39 -1211.038508 0.002682 FIRE: 16 17:01:39 -1211.038510 0.002315 FIRE: 17 17:01:39 -1211.038511 0.001854 FIRE: 18 17:01:39 -1211.038513 0.001289 FIRE: 19 17:01:39 -1211.038513 0.000762 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.593627 Iterations: 175 Function evaluations: 381 Current VFE: 1.593627388054756 Energy of Supercell: -1217.5021500860348 Unrelaxed Cell Volume: 4464.194650341174 Current Relaxed Cell Volume: 4461.318844506623 Current Relaxation Volume: 2.8758058345511017 Current Cell: [[ 1.46955234e+01 0.00000000e+00 0.00000000e+00] [-7.34776230e+00 1.27266968e+01 0.00000000e+00] [-6.61261232e-05 1.03334114e-04 2.38540709e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:01:48 -1211.038514 0.000811 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.593627 Iterations: 271 Function evaluations: 515 Step Time Energy fmax FIRE: 0 17:01:59 -1211.038514 0.000818 FIRE: 1 17:01:59 -1211.038514 0.000734 FIRE: 2 17:01:59 -1211.038515 0.000661 FIRE: 3 17:01:59 -1211.038515 0.000572 FIRE: 4 17:01:59 -1211.038515 0.000469 FIRE: 5 17:01:59 -1211.038516 0.000404 FIRE: 6 17:01:59 -1211.038516 0.000531 FIRE: 7 17:01:59 -1211.038516 0.000596 FIRE: 8 17:01:59 -1211.038516 0.000559 FIRE: 9 17:01:59 -1211.038517 0.000399 FIRE: 10 17:01:59 -1211.038517 0.000274 FIRE: 11 17:01:59 -1211.038517 0.000190 FIRE: 12 17:01:59 -1211.038517 0.000348 FIRE: 13 17:01:59 -1211.038517 0.000325 FIRE: 14 17:01:59 -1211.038517 0.000281 FIRE: 15 17:01:59 -1211.038517 0.000218 FIRE: 16 17:01:59 -1211.038517 0.000143 FIRE: 17 17:01:59 -1211.038517 0.000092 FIRE: 18 17:01:59 -1211.038517 0.000094 FIRE: 19 17:01:59 -1211.038517 0.000088 FIRE: 20 17:01:59 -1211.038517 0.000086 Optimization terminated successfully. Current function value: 1.593624 Iterations: 388 Function evaluations: 749 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.5936244273605098 Vacancy Formation Energy (unrelaxed): 1.6927472300458248 Unrelaxed Cell Volume: 4464.194650341174 Relaxed Cell Volume: 4461.318844506623 Relaxation Volume: 2.8758058345511017 Relaxed Cell Vector: [14.695531541974248, -7.347765623704738, 12.726703913050143, 4.257597260394816e-06, 6.185054852459166e-08, 23.854043088800168] Unrelaxed Cell Vector: [14.66929947939933, -7.334649739699665, 12.70398600488166, 0.0, 0.0, 23.95486573906885] Relaxed Cell: [[ 1.46955315e+01 0.00000000e+00 0.00000000e+00] [-7.34776562e+00 1.27267039e+01 0.00000000e+00] [ 4.25759726e-06 6.18505485e-08 2.38540431e+01]] Unrelaxed Cell: [[14.66929948 0. 0. ] [-7.33464974 12.703986 0. ] [ 0. 0. 23.95486574]] Supercell Size: 6 Unrelaxed Cell: [[17.60315938 0. 0. ] [-8.80157969 15.24478321 0. ] [ 0. 0. 28.74583889]] Unrelaxed Cell Vector: [17.603159375279194, -8.801579687639597, 15.244783205857992, 0.0, 0.0, 28.745838886882623] Unrelaxed Cell Energy: -2103.8437153490577 Energy of Unrelaxed Cell With Vacancy: -2103.8437153490577 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:02:15 -2097.280960 0.221727 FIRE: 1 17:02:15 -2097.286905 0.207423 FIRE: 2 17:02:15 -2097.297267 0.180069 FIRE: 3 17:02:15 -2097.309453 0.141847 FIRE: 4 17:02:15 -2097.320612 0.096298 FIRE: 5 17:02:15 -2097.328522 0.049658 FIRE: 6 17:02:15 -2097.332380 0.042853 FIRE: 7 17:02:15 -2097.333049 0.050879 FIRE: 8 17:02:15 -2097.333248 0.049605 FIRE: 9 17:02:15 -2097.333630 0.047089 FIRE: 10 17:02:15 -2097.334162 0.043392 FIRE: 11 17:02:15 -2097.334799 0.038606 FIRE: 12 17:02:15 -2097.335488 0.032852 FIRE: 13 17:02:15 -2097.336173 0.026866 FIRE: 14 17:02:15 -2097.336802 0.022975 FIRE: 15 17:02:15 -2097.337380 0.018344 FIRE: 16 17:02:15 -2097.337830 0.013009 FIRE: 17 17:02:15 -2097.338092 0.011806 FIRE: 18 17:02:15 -2097.338162 0.020261 FIRE: 19 17:02:15 -2097.338173 0.020044 FIRE: 20 17:02:15 -2097.338194 0.019612 FIRE: 21 17:02:16 -2097.338225 0.018974 FIRE: 22 17:02:16 -2097.338264 0.018138 FIRE: 23 17:02:16 -2097.338310 0.017120 FIRE: 24 17:02:16 -2097.338361 0.015937 FIRE: 25 17:02:16 -2097.338414 0.014611 FIRE: 26 17:02:16 -2097.338474 0.013010 FIRE: 27 17:02:16 -2097.338538 0.011129 FIRE: 28 17:02:16 -2097.338604 0.008999 FIRE: 29 17:02:16 -2097.338668 0.006738 FIRE: 30 17:02:16 -2097.338726 0.005544 FIRE: 31 17:02:16 -2097.338777 0.005888 FIRE: 32 17:02:16 -2097.338823 0.005958 FIRE: 33 17:02:16 -2097.338871 0.005638 FIRE: 34 17:02:16 -2097.338925 0.005560 FIRE: 35 17:02:16 -2097.338984 0.005502 FIRE: 36 17:02:16 -2097.339038 0.004334 FIRE: 37 17:02:16 -2097.339070 0.002893 FIRE: 38 17:02:16 -2097.339068 0.003438 FIRE: 39 17:02:16 -2097.339070 0.003367 FIRE: 40 17:02:16 -2097.339074 0.003227 FIRE: 41 17:02:16 -2097.339080 0.003022 FIRE: 42 17:02:16 -2097.339086 0.002759 FIRE: 43 17:02:16 -2097.339093 0.002447 FIRE: 44 17:02:16 -2097.339099 0.002096 FIRE: 45 17:02:16 -2097.339105 0.001721 FIRE: 46 17:02:16 -2097.339111 0.001625 FIRE: 47 17:02:16 -2097.339116 0.001722 FIRE: 48 17:02:16 -2097.339121 0.001701 FIRE: 49 17:02:16 -2097.339126 0.001463 FIRE: 50 17:02:16 -2097.339131 0.000953 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.562995 Iterations: 215 Function evaluations: 449 Current VFE: 1.5629949891940669 Energy of Supercell: -2103.8437153490577 Unrelaxed Cell Volume: 7714.12835578954 Current Relaxed Cell Volume: 7712.560982317614 Current Relaxation Volume: 1.5673734719266577 Current Cell: [[ 1.76372355e+01 0.00000000e+00 0.00000000e+00] [-8.81861777e+00 1.52742939e+01 0.00000000e+00] [ 8.16698609e-05 1.34254989e-05 2.86290511e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:02:27 -2097.410712 0.011976 FIRE: 1 17:02:27 -2097.410728 0.011067 FIRE: 2 17:02:27 -2097.410755 0.009407 FIRE: 3 17:02:27 -2097.410787 0.007345 FIRE: 4 17:02:27 -2097.410817 0.005519 FIRE: 5 17:02:27 -2097.410840 0.004787 FIRE: 6 17:02:27 -2097.410856 0.005125 FIRE: 7 17:02:27 -2097.410867 0.005466 FIRE: 8 17:02:27 -2097.410877 0.005105 FIRE: 9 17:02:27 -2097.410883 0.003886 FIRE: 10 17:02:27 -2097.410886 0.004920 FIRE: 11 17:02:27 -2097.410886 0.004784 FIRE: 12 17:02:27 -2097.410888 0.004517 FIRE: 13 17:02:27 -2097.410890 0.004128 FIRE: 14 17:02:27 -2097.410892 0.003633 FIRE: 15 17:02:27 -2097.410895 0.003051 FIRE: 16 17:02:27 -2097.410897 0.002407 FIRE: 17 17:02:27 -2097.410900 0.001729 FIRE: 18 17:02:27 -2097.410902 0.000984 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.562804 Iterations: 170 Function evaluations: 371 Current VFE: 1.5628044892791877 Energy of Supercell: -2103.8437153490577 Unrelaxed Cell Volume: 7714.12835578954 Current Relaxed Cell Volume: 7712.565092573166 Current Relaxation Volume: 1.5632632163742528 Current Cell: [[ 1.76373321e+01 0.00000000e+00 0.00000000e+00] [-8.81866652e+00 1.52743772e+01 0.00000000e+00] [ 8.17142093e-05 1.37874557e-05 2.86287535e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:02:38 -2097.410902 0.000980 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.562804 Iterations: 199 Function evaluations: 417 Step Time Energy fmax FIRE: 0 17:02:48 -2097.410902 0.000980 FIRE: 1 17:02:48 -2097.410903 0.000965 FIRE: 2 17:02:48 -2097.410903 0.000934 FIRE: 3 17:02:48 -2097.410904 0.000882 FIRE: 4 17:02:48 -2097.410904 0.000805 FIRE: 5 17:02:48 -2097.410905 0.000697 FIRE: 6 17:02:48 -2097.410905 0.000558 FIRE: 7 17:02:48 -2097.410906 0.000388 FIRE: 8 17:02:48 -2097.410907 0.000288 FIRE: 9 17:02:48 -2097.410907 0.000314 FIRE: 10 17:02:48 -2097.410907 0.000373 FIRE: 11 17:02:48 -2097.410908 0.000376 FIRE: 12 17:02:48 -2097.410908 0.000309 FIRE: 13 17:02:48 -2097.410908 0.000183 FIRE: 14 17:02:48 -2097.410908 0.000177 FIRE: 15 17:02:48 -2097.410908 0.000167 FIRE: 16 17:02:48 -2097.410908 0.000152 FIRE: 17 17:02:48 -2097.410908 0.000133 FIRE: 18 17:02:48 -2097.410908 0.000114 FIRE: 19 17:02:48 -2097.410908 0.000096 FIRE: 20 17:02:48 -2097.410908 0.000076 Optimization terminated successfully. Current function value: 1.562799 Iterations: 255 Function evaluations: 551 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.5627986547315231 Vacancy Formation Energy (unrelaxed): 1.6927472300626505 Unrelaxed Cell Volume: 7714.12835578954 Relaxed Cell Volume: 7712.565092573166 Relaxation Volume: 1.5632632163742528 Relaxed Cell Vector: [17.637329500720597, -8.818666966986981, 15.274375262355905, 5.304155481189417e-06, 4.933627598741739e-06, 28.628759271176182] Unrelaxed Cell Vector: [17.603159375279194, -8.801579687639597, 15.244783205857992, 0.0, 0.0, 28.745838886882623] Relaxed Cell: [[ 1.76373295e+01 0.00000000e+00 0.00000000e+00] [-8.81866697e+00 1.52743753e+01 0.00000000e+00] [ 5.30415548e-06 4.93362760e-06 2.86287593e+01]] Unrelaxed Cell: [[17.60315938 0. 0. ] [-8.80157969 15.24478321 0. ] [ 0. 0. 28.74583889]] Supercell Size: 7 Unrelaxed Cell: [[ 20.53701927 0. 0. ] [-10.26850964 17.78558041 0. ] [ 0. 0. 33.53681203]] Unrelaxed Cell Vector: [20.53701927115906, -10.26850963557953, 17.785580406834324, 0.0, 0.0, 33.53681203469639] Unrelaxed Cell Energy: -3340.825899838251 Energy of Unrelaxed Cell With Vacancy: -3340.825899838251 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:03:01 -3334.263144 0.221727 FIRE: 1 17:03:01 -3334.269090 0.207423 FIRE: 2 17:03:01 -3334.279451 0.180069 FIRE: 3 17:03:01 -3334.291638 0.141847 FIRE: 4 17:03:02 -3334.302797 0.096300 FIRE: 5 17:03:02 -3334.310709 0.049662 FIRE: 6 17:03:02 -3334.314571 0.043043 FIRE: 7 17:03:02 -3334.315257 0.050882 FIRE: 8 17:03:02 -3334.315458 0.049608 FIRE: 9 17:03:02 -3334.315845 0.047092 FIRE: 10 17:03:02 -3334.316383 0.043394 FIRE: 11 17:03:02 -3334.317029 0.038607 FIRE: 12 17:03:02 -3334.317731 0.032855 FIRE: 13 17:03:02 -3334.318432 0.027000 FIRE: 14 17:03:02 -3334.319082 0.023143 FIRE: 15 17:03:02 -3334.319688 0.018570 FIRE: 16 17:03:02 -3334.320180 0.013337 FIRE: 17 17:03:02 -3334.320498 0.011881 FIRE: 18 17:03:02 -3334.320642 0.020468 FIRE: 19 17:03:02 -3334.320680 0.026773 FIRE: 20 17:03:02 -3334.320701 0.026417 FIRE: 21 17:03:02 -3334.320741 0.025709 FIRE: 22 17:03:02 -3334.320799 0.024664 FIRE: 23 17:03:02 -3334.320871 0.023299 FIRE: 24 17:03:02 -3334.320953 0.021639 FIRE: 25 17:03:02 -3334.321041 0.019717 FIRE: 26 17:03:02 -3334.321130 0.017570 FIRE: 27 17:03:02 -3334.321225 0.014993 FIRE: 28 17:03:02 -3334.321319 0.011990 FIRE: 29 17:03:02 -3334.321405 0.008655 FIRE: 30 17:03:02 -3334.321474 0.005345 FIRE: 31 17:03:02 -3334.321524 0.006426 FIRE: 32 17:03:02 -3334.321558 0.007224 FIRE: 33 17:03:02 -3334.321589 0.007562 FIRE: 34 17:03:02 -3334.321632 0.009182 FIRE: 35 17:03:02 -3334.321695 0.009448 FIRE: 36 17:03:02 -3334.321771 0.008137 FIRE: 37 17:03:02 -3334.321836 0.005204 FIRE: 38 17:03:02 -3334.321859 0.003014 FIRE: 39 17:03:02 -3334.321861 0.002896 FIRE: 40 17:03:02 -3334.321865 0.002666 FIRE: 41 17:03:02 -3334.321870 0.002335 FIRE: 42 17:03:02 -3334.321876 0.002018 FIRE: 43 17:03:02 -3334.321882 0.001768 FIRE: 44 17:03:02 -3334.321888 0.001552 FIRE: 45 17:03:02 -3334.321893 0.001399 FIRE: 46 17:03:02 -3334.321897 0.001300 FIRE: 47 17:03:02 -3334.321902 0.001223 FIRE: 48 17:03:02 -3334.321907 0.001103 FIRE: 49 17:03:03 -3334.321912 0.000938 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.520451 Iterations: 197 Function evaluations: 423 Current VFE: 1.5204509110062645 Energy of Supercell: -3340.825899838251 Unrelaxed Cell Volume: 12249.750120536191 Current Relaxed Cell Volume: 12250.023052473682 Current Relaxation Volume: -0.2729319374902843 Current Cell: [[ 2.05784364e+01 0.00000000e+00 0.00000000e+00] [-1.02892194e+01 1.78214450e+01 0.00000000e+00] [ 7.69437901e-05 5.65139024e-05 3.34027034e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:03:15 -3334.435440 0.011983 FIRE: 1 17:03:15 -3334.435457 0.011059 FIRE: 2 17:03:15 -3334.435485 0.009367 FIRE: 3 17:03:15 -3334.435519 0.007262 FIRE: 4 17:03:15 -3334.435549 0.005395 FIRE: 5 17:03:15 -3334.435574 0.004675 FIRE: 6 17:03:15 -3334.435591 0.005079 FIRE: 7 17:03:15 -3334.435603 0.005490 FIRE: 8 17:03:15 -3334.435614 0.005197 FIRE: 9 17:03:15 -3334.435624 0.004030 FIRE: 10 17:03:15 -3334.435629 0.005025 FIRE: 11 17:03:15 -3334.435630 0.004887 FIRE: 12 17:03:15 -3334.435632 0.004618 FIRE: 13 17:03:15 -3334.435634 0.004225 FIRE: 14 17:03:15 -3334.435637 0.003726 FIRE: 15 17:03:15 -3334.435639 0.003138 FIRE: 16 17:03:15 -3334.435642 0.002488 FIRE: 17 17:03:15 -3334.435645 0.001806 FIRE: 18 17:03:15 -3334.435647 0.001055 FIRE: 19 17:03:15 -3334.435649 0.000895 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.520242 Iterations: 185 Function evaluations: 389 Current VFE: 1.520241635504135 Energy of Supercell: -3340.825899838251 Unrelaxed Cell Volume: 12249.750120536191 Current Relaxed Cell Volume: 12250.028317688002 Current Relaxation Volume: -0.27819715181067295 Current Cell: [[ 2.05785049e+01 0.00000000e+00 0.00000000e+00] [-1.02892524e+01 1.78215063e+01 0.00000000e+00] [ 7.75322682e-05 5.72073662e-05 3.34024918e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:03:26 -3334.435650 0.000895 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.520242 Iterations: 236 Function evaluations: 464 Step Time Energy fmax FIRE: 0 17:03:40 -3334.435650 0.000894 FIRE: 1 17:03:40 -3334.435650 0.000857 FIRE: 2 17:03:40 -3334.435650 0.000787 FIRE: 3 17:03:40 -3334.435651 0.000692 FIRE: 4 17:03:40 -3334.435652 0.000586 FIRE: 5 17:03:40 -3334.435653 0.000580 FIRE: 6 17:03:40 -3334.435653 0.000598 FIRE: 7 17:03:40 -3334.435654 0.000567 FIRE: 8 17:03:40 -3334.435655 0.000472 FIRE: 9 17:03:40 -3334.435656 0.000310 FIRE: 10 17:03:40 -3334.435657 0.000260 FIRE: 11 17:03:40 -3334.435658 0.000285 FIRE: 12 17:03:40 -3334.435659 0.000248 FIRE: 13 17:03:40 -3334.435660 0.000197 FIRE: 14 17:03:40 -3334.435660 0.000141 FIRE: 15 17:03:40 -3334.435660 0.000126 FIRE: 16 17:03:40 -3334.435660 0.000098 FIRE: 17 17:03:40 -3334.435660 0.000060 FIRE: 18 17:03:40 -3334.435660 0.000042 FIRE: 19 17:03:40 -3334.435660 0.000060 FIRE: 20 17:03:40 -3334.435660 0.000072 Optimization terminated successfully. Current function value: 1.520231 Iterations: 251 Function evaluations: 546 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.5202309768560553 Vacancy Formation Energy (unrelaxed): 1.692747230047189 Unrelaxed Cell Volume: 12249.750120536191 Relaxed Cell Volume: 12250.028317688002 Relaxation Volume: -0.27819715181067295 Relaxed Cell Vector: [20.578506854462994, -10.289253953285666, 17.821506916308344, -1.2572761213322952e-05, 2.0261082208002522e-05, 33.40248658992813] Unrelaxed Cell Vector: [20.53701927115906, -10.26850963557953, 17.785580406834324, 0.0, 0.0, 33.53681203469639] Relaxed Cell: [[ 2.05785069e+01 0.00000000e+00 0.00000000e+00] [-1.02892540e+01 1.78215069e+01 0.00000000e+00] [-1.25727612e-05 2.02610822e-05 3.34024866e+01]] Unrelaxed Cell: [[ 20.53701927 0. 0. ] [-10.26850964 17.78558041 0. ] [ 0. 0. 33.53681203]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.6927472300458248, 1.6927472300626505, 1.692747230047189] Formation Energy By Size: [1.5936244273605098, 1.5627986547315231, 1.5202309768560553] Relaxation Volume By Size: [2.8758058345511017, 1.5632632163742528, -0.27819715181067295] [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: [1.69274723 1.69274723] Fitting Results: (array([ 1.69274723e+00, -4.99225218e-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: [1.59362443 1.56279865] Fitting Results: (array([1.52045556, 9.14610836]), 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: [2.87580583 1.56326322] Fitting Results: (array([-2.39679940e-01, 3.89435722e+02]), 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: [1.69274723 1.69274723] Fitting Results: (array([1.69274723e+00, 9.01967641e-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: [1.56279865 1.52023098] Fitting Results: (array([ 1.44783241, 24.83270959]), 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: [ 1.56326322 -0.27819715] Fitting Results: (array([ -3.41012975, 1074.25287998]), 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: [1.69274723 1.69274723 1.69274723] Fitting Results: (array([ 1.69274723e+00, -9.25040136e-10]), array([1.63219496e-22]), 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: [1.59362443 1.56279865 1.52023098] Fitting Results: (array([ 1.48789878, 13.69936387]), array([0.00020457]), 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: [ 2.87580583 1.56326322 -0.27819715] Fitting Results: (array([ -1.66098489, 588.21348441]), array([0.38987556]), 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: [1.69274723 1.69274723 1.69274723] Fitting Results: (array([ 1.69274723e+00, 8.41695257e-08, -3.62759314e-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: [1.59362443 1.56279865 1.52023098] Fitting Results: (array([ 1.37169523, 108.96429065, -406.11570438]), 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: [ 2.87580583 1.56326322 -0.27819715] Fitting Results: (array([-6.73398841e+00, 4.74711671e+03, -1.77294621e+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: [1.69274723 1.69274723 1.69274723] Fitting Results: (array([ 1.69274723e+00, 4.33010191e-08, -8.50400841e-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: [1.59362443 1.56279865 1.52023098] Fitting Results: (array([ 1.39258703, 63.21124818, -952.03933579]), 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: [ 2.87580583 1.56326322 -0.27819715] Fitting Results: (array([-5.82193213e+00, 2.74971344e+03, -4.15624049e+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: [1.69274723 1.69274723 1.69274723] Fitting Results: (array([ 1.69274723e+00, 2.98123442e-08, -2.75578470e-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: [1.59362443 1.56279865 1.52023098] Fitting Results: (array([ 1.40619069e+00, 4.81104292e+01, -3.08515150e+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: [ 2.87580583 1.56326322 -0.27819715] Fitting Results: (array([-5.22804821e+00, 2.09046930e+03, -1.34685943e+05]), 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: [[1.6927472300857629, 1.6927472300208926], [1.6927472300566822], [1.6927472299528836], [1.6927472299715451], [1.6927472299836972]] Formation Energy Fits By Size: [[1.5204555604609373, 1.447832406611166], [1.4878987769341585], [1.3716952291880176], [1.3925870294027956], [1.4061906899541867]] Relaxation Volume Fits By Size: [[-0.23967994046207566, -3.4101297465188933], [-1.6609848900079165], [-6.733988414159096], [-5.82193212869211], [-5.228048213294579]] [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" 1.6927472300208926 "source-unit" "eV" "source-std-uncert-value" 1.0658648079914712e-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" 2.933859895879866 "source-unit" "angstrom" } "host-b" { "source-value" 2.933859895879866 "source-unit" "angstrom" } "host-c" { "source-value" 4.79097314781377 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.870008600343983 "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" 2.933859895879866 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.933859895879866 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.79097314781377 "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" [ "Ti" ] } } { "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" 1.447832406611166 "source-unit" "eV" "source-std-uncert-value" 0.0761371781692149 } "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" 2.933859895879866 "source-unit" "angstrom" } "host-b" { "source-value" 2.933859895879866 "source-unit" "angstrom" } "host-c" { "source-value" 4.79097314781377 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.870008600343983 "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" 2.933859895879866 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.933859895879866 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.79097314781377 "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" [ "Ti" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -3.4101297465188933 "source-unit" "angstrom^3" "source-std-uncert-value" 3.323858682196531 } "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" 2.933859895879866 "source-unit" "angstrom" } "host-b" { "source-value" 2.933859895879866 "source-unit" "angstrom" } "host-c" { "source-value" 4.79097314781377 "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" [ "Ti" ] } } ]