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: Pt fcc EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 [3.920081233978273] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.68032494 0. 0. ] [ 0. 15.68032494 0. ] [ 0. 0. 15.68032494]] Unrelaxed Cell Vector: [15.680324935913092, 0.0, 15.680324935913092, 0.0, 0.0, 15.680324935913092] Unrelaxed Cell Energy: -1477.1193273752865 Energy of Unrelaxed Cell With Vacancy: -1477.1193273752865 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:24:14 -1469.557692 0.547329 FIRE: 1 15:24:14 -1469.592965 0.501469 FIRE: 2 15:24:14 -1469.652220 0.412106 FIRE: 3 15:24:14 -1469.716466 0.285054 FIRE: 4 15:24:14 -1469.765608 0.131463 FIRE: 5 15:24:14 -1469.786789 0.096984 FIRE: 6 15:24:14 -1469.782528 0.161047 FIRE: 7 15:24:14 -1469.783780 0.156143 FIRE: 8 15:24:14 -1469.786141 0.146484 FIRE: 9 15:24:14 -1469.789339 0.132361 FIRE: 10 15:24:14 -1469.793008 0.114206 FIRE: 11 15:24:14 -1469.796734 0.092585 FIRE: 12 15:24:14 -1469.800108 0.068195 FIRE: 13 15:24:14 -1469.802774 0.041879 FIRE: 14 15:24:14 -1469.804608 0.016998 FIRE: 15 15:24:14 -1469.805206 0.019703 FIRE: 16 15:24:14 -1469.805224 0.019494 FIRE: 17 15:24:14 -1469.805260 0.019078 FIRE: 18 15:24:14 -1469.805312 0.018461 FIRE: 19 15:24:14 -1469.805379 0.017652 FIRE: 20 15:24:14 -1469.805458 0.016660 FIRE: 21 15:24:14 -1469.805547 0.015501 FIRE: 22 15:24:14 -1469.805642 0.014192 FIRE: 23 15:24:14 -1469.805750 0.012595 FIRE: 24 15:24:14 -1469.805870 0.010682 FIRE: 25 15:24:14 -1469.805997 0.008445 FIRE: 26 15:24:14 -1469.806124 0.006467 FIRE: 27 15:24:15 -1469.806242 0.005873 FIRE: 28 15:24:15 -1469.806345 0.006844 FIRE: 29 15:24:15 -1469.806429 0.007417 FIRE: 30 15:24:15 -1469.806494 0.007636 FIRE: 31 15:24:15 -1469.806544 0.007299 FIRE: 32 15:24:15 -1469.806578 0.005826 FIRE: 33 15:24:15 -1469.806584 0.003836 FIRE: 34 15:24:15 -1469.806586 0.003739 FIRE: 35 15:24:15 -1469.806590 0.003547 FIRE: 36 15:24:15 -1469.806595 0.003267 FIRE: 37 15:24:15 -1469.806602 0.002905 FIRE: 38 15:24:15 -1469.806609 0.002528 FIRE: 39 15:24:15 -1469.806617 0.002290 FIRE: 40 15:24:15 -1469.806624 0.002020 FIRE: 41 15:24:15 -1469.806630 0.001688 FIRE: 42 15:24:15 -1469.806636 0.001288 FIRE: 43 15:24:15 -1469.806640 0.001078 FIRE: 44 15:24:15 -1469.806641 0.001407 FIRE: 45 15:24:15 -1469.806642 0.001691 FIRE: 46 15:24:15 -1469.806642 0.001666 FIRE: 47 15:24:15 -1469.806642 0.001615 FIRE: 48 15:24:15 -1469.806643 0.001541 FIRE: 49 15:24:15 -1469.806643 0.001443 FIRE: 50 15:24:15 -1469.806644 0.001324 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.532445 Iterations: 205 Function evaluations: 417 Current VFE: 1.5324452185361679 Energy of Supercell: -1477.1193273752865 Unrelaxed Cell Volume: 3855.362105536992 Current Relaxed Cell Volume: 3848.6655829232645 Current Relaxation Volume: 6.696522613727666 Current Cell: [[ 1.56712415e+01 0.00000000e+00 0.00000000e+00] [ 8.54298897e-05 1.56712412e+01 0.00000000e+00] [-1.45690082e-05 5.43117809e-05 1.56712405e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:24:26 -1469.816885 0.002473 FIRE: 1 15:24:26 -1469.816887 0.002216 FIRE: 2 15:24:26 -1469.816889 0.001734 FIRE: 3 15:24:26 -1469.816892 0.001085 FIRE: 4 15:24:26 -1469.816893 0.000409 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.532437 Iterations: 215 Function evaluations: 442 Current VFE: 1.5324372227730692 Energy of Supercell: -1477.1193273752865 Unrelaxed Cell Volume: 3855.362105536992 Current Relaxed Cell Volume: 3848.6633074280653 Current Relaxation Volume: 6.698798108926894 Current Cell: [[ 1.56712370e+01 0.00000000e+00 0.00000000e+00] [ 1.37081530e-06 1.56712381e+01 0.00000000e+00] [-1.84010113e-05 -6.97330798e-07 1.56712390e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:24:38 -1469.816893 0.000410 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.532437 Iterations: 172 Function evaluations: 371 Step Time Energy fmax FIRE: 0 15:24:47 -1469.816893 0.000410 FIRE: 1 15:24:47 -1469.816893 0.000384 FIRE: 2 15:24:47 -1469.816893 0.000343 FIRE: 3 15:24:47 -1469.816893 0.000326 FIRE: 4 15:24:47 -1469.816893 0.000294 FIRE: 5 15:24:47 -1469.816893 0.000235 FIRE: 6 15:24:47 -1469.816894 0.000146 FIRE: 7 15:24:47 -1469.816894 0.000122 FIRE: 8 15:24:47 -1469.816894 0.000103 FIRE: 9 15:24:47 -1469.816894 0.000102 FIRE: 10 15:24:47 -1469.816894 0.000101 FIRE: 11 15:24:47 -1469.816894 0.000098 FIRE: 12 15:24:47 -1469.816894 0.000095 FIRE: 13 15:24:47 -1469.816894 0.000091 FIRE: 14 15:24:47 -1469.816894 0.000085 FIRE: 15 15:24:47 -1469.816894 0.000078 FIRE: 16 15:24:47 -1469.816894 0.000067 FIRE: 17 15:24:47 -1469.816894 0.000051 FIRE: 18 15:24:47 -1469.816894 0.000031 FIRE: 19 15:24:47 -1469.816894 0.000031 FIRE: 20 15:24:47 -1469.816894 0.000030 Optimization terminated successfully. Current function value: 1.532436 Iterations: 208 Function evaluations: 467 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.532436407680052 Vacancy Formation Energy (unrelaxed): 1.7916384952911812 Unrelaxed Cell Volume: 3855.362105536992 Relaxed Cell Volume: 3848.6633074280653 Relaxation Volume: 6.698798108926894 Relaxed Cell Vector: [15.671237363409926, 1.8175099542816493e-06, 15.671238450983491, -2.9605022377599936e-07, -7.267871938678848e-07, 15.671238029714655] Unrelaxed Cell Vector: [15.680324935913092, 0.0, 15.680324935913092, 0.0, 0.0, 15.680324935913092] Relaxed Cell: [[ 1.56712374e+01 0.00000000e+00 0.00000000e+00] [ 1.81750995e-06 1.56712385e+01 0.00000000e+00] [-2.96050224e-07 -7.26787194e-07 1.56712380e+01]] Unrelaxed Cell: [[15.68032494 0. 0. ] [ 0. 15.68032494 0. ] [ 0. 0. 15.68032494]] Supercell Size: 5 Unrelaxed Cell: [[19.60040617 0. 0. ] [ 0. 19.60040617 0. ] [ 0. 0. 19.60040617]] Unrelaxed Cell Vector: [19.600406169891365, 0.0, 19.600406169891365, 0.0, 0.0, 19.600406169891365] Unrelaxed Cell Energy: -2884.9986862821183 Energy of Unrelaxed Cell With Vacancy: -2884.9986862821183 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:24:59 -2877.437050 0.547329 FIRE: 1 15:24:59 -2877.472325 0.501474 FIRE: 2 15:24:59 -2877.531592 0.412125 FIRE: 3 15:24:59 -2877.595880 0.285102 FIRE: 4 15:24:59 -2877.645134 0.131574 FIRE: 5 15:24:59 -2877.666575 0.097555 FIRE: 6 15:24:59 -2877.662806 0.160767 FIRE: 7 15:24:59 -2877.664087 0.155853 FIRE: 8 15:24:59 -2877.666504 0.146174 FIRE: 9 15:24:59 -2877.669786 0.132022 FIRE: 10 15:24:59 -2877.673565 0.113833 FIRE: 11 15:24:59 -2877.677426 0.092178 FIRE: 12 15:24:59 -2877.680958 0.067768 FIRE: 13 15:24:59 -2877.683808 0.041474 FIRE: 14 15:24:59 -2877.685881 0.020169 FIRE: 15 15:24:59 -2877.686790 0.019769 FIRE: 16 15:25:00 -2877.686552 0.048113 FIRE: 17 15:25:00 -2877.686607 0.047496 FIRE: 18 15:25:00 -2877.686714 0.046271 FIRE: 19 15:25:00 -2877.686868 0.044454 FIRE: 20 15:25:00 -2877.687061 0.042074 FIRE: 21 15:25:00 -2877.687283 0.039163 FIRE: 22 15:25:00 -2877.687525 0.035767 FIRE: 23 15:25:00 -2877.687773 0.031936 FIRE: 24 15:25:00 -2877.688043 0.027271 FIRE: 25 15:25:00 -2877.688319 0.021704 FIRE: 26 15:25:00 -2877.688580 0.015234 FIRE: 27 15:25:00 -2877.688800 0.007992 FIRE: 28 15:25:00 -2877.688961 0.008319 FIRE: 29 15:25:00 -2877.689062 0.010417 FIRE: 30 15:25:00 -2877.689129 0.012979 FIRE: 31 15:25:00 -2877.689200 0.017205 FIRE: 32 15:25:00 -2877.689306 0.018943 FIRE: 33 15:25:00 -2877.689446 0.017684 FIRE: 34 15:25:00 -2877.689572 0.013155 FIRE: 35 15:25:00 -2877.689597 0.005598 FIRE: 36 15:25:00 -2877.689601 0.005483 FIRE: 37 15:25:00 -2877.689607 0.005255 FIRE: 38 15:25:00 -2877.689617 0.004919 FIRE: 39 15:25:00 -2877.689628 0.004481 FIRE: 40 15:25:00 -2877.689640 0.003950 FIRE: 41 15:25:00 -2877.689652 0.003338 FIRE: 42 15:25:00 -2877.689663 0.002658 FIRE: 43 15:25:00 -2877.689673 0.001852 FIRE: 44 15:25:00 -2877.689681 0.001544 FIRE: 45 15:25:00 -2877.689688 0.001421 FIRE: 46 15:25:00 -2877.689693 0.001461 FIRE: 47 15:25:00 -2877.689698 0.001728 FIRE: 48 15:25:00 -2877.689701 0.002211 FIRE: 49 15:25:00 -2877.689702 0.002270 FIRE: 50 15:25:00 -2877.689702 0.002214 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.533749 Iterations: 213 Function evaluations: 436 Current VFE: 1.5337488859890982 Energy of Supercell: -2884.9986862821183 Unrelaxed Cell Volume: 7530.004112376943 Current Relaxed Cell Volume: 7523.316651289836 Current Relaxation Volume: 6.687461087107295 Current Cell: [[ 1.95946014e+01 0.00000000e+00 0.00000000e+00] [ 6.76201422e-05 1.95946020e+01 0.00000000e+00] [ 1.26012007e-04 -6.70333033e-05 1.95946027e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:25:14 -2877.694940 0.002837 FIRE: 1 15:25:14 -2877.694941 0.002549 FIRE: 2 15:25:14 -2877.694943 0.002003 FIRE: 3 15:25:14 -2877.694945 0.001262 FIRE: 4 15:25:14 -2877.694946 0.000412 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.533742 Iterations: 247 Function evaluations: 496 Current VFE: 1.533742386209724 Energy of Supercell: -2884.9986862821183 Unrelaxed Cell Volume: 7530.004112376943 Current Relaxed Cell Volume: 7523.315049029822 Current Relaxation Volume: 6.689063347121191 Current Cell: [[ 1.95946015e+01 0.00000000e+00 0.00000000e+00] [ 1.16650159e-06 1.95946010e+01 0.00000000e+00] [ 1.42497669e-07 -2.38659639e-06 1.95945994e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:25:29 -2877.694947 0.000420 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.533742 Iterations: 116 Function evaluations: 282 Step Time Energy fmax FIRE: 0 15:25:37 -2877.694947 0.000420 FIRE: 1 15:25:38 -2877.694947 0.000392 FIRE: 2 15:25:38 -2877.694947 0.000338 FIRE: 3 15:25:38 -2877.694947 0.000261 FIRE: 4 15:25:38 -2877.694947 0.000167 FIRE: 5 15:25:38 -2877.694947 0.000091 FIRE: 6 15:25:38 -2877.694947 0.000079 FIRE: 7 15:25:38 -2877.694947 0.000114 FIRE: 8 15:25:38 -2877.694947 0.000112 FIRE: 9 15:25:38 -2877.694947 0.000107 FIRE: 10 15:25:38 -2877.694947 0.000100 FIRE: 11 15:25:38 -2877.694947 0.000090 FIRE: 12 15:25:38 -2877.694947 0.000079 FIRE: 13 15:25:38 -2877.694947 0.000066 FIRE: 14 15:25:38 -2877.694947 0.000051 FIRE: 15 15:25:38 -2877.694947 0.000034 FIRE: 16 15:25:38 -2877.694947 0.000015 FIRE: 17 15:25:38 -2877.694947 0.000012 FIRE: 18 15:25:38 -2877.694947 0.000012 FIRE: 19 15:25:38 -2877.694947 0.000011 FIRE: 20 15:25:38 -2877.694947 0.000011 Optimization terminated successfully. Current function value: 1.533742 Iterations: 181 Function evaluations: 432 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5337416878646764 Vacancy Formation Energy (unrelaxed): 1.7916384953100533 Unrelaxed Cell Volume: 7530.004112376943 Relaxed Cell Volume: 7523.315049029822 Relaxation Volume: 6.689063347121191 Relaxed Cell Vector: [19.59460044368999, 1.199349084215019e-06, 19.59460061941067, 1.46694580818298e-07, -2.3748676860851825e-06, 19.594600890599267] Unrelaxed Cell Vector: [19.600406169891365, 0.0, 19.600406169891365, 0.0, 0.0, 19.600406169891365] Relaxed Cell: [[ 1.95946004e+01 0.00000000e+00 0.00000000e+00] [ 1.19934908e-06 1.95946006e+01 0.00000000e+00] [ 1.46694581e-07 -2.37486769e-06 1.95946009e+01]] Unrelaxed Cell: [[19.60040617 0. 0. ] [ 0. 19.60040617 0. ] [ 0. 0. 19.60040617]] Supercell Size: 6 Unrelaxed Cell: [[23.5204874 0. 0. ] [ 0. 23.5204874 0. ] [ 0. 0. 23.5204874]] Unrelaxed Cell Vector: [23.520487403869637, 0.0, 23.520487403869637, 0.0, 0.0, 23.520487403869637] Unrelaxed Cell Energy: -4985.277729899914 Energy of Unrelaxed Cell With Vacancy: -4985.277729899914 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:25:51 -4977.716094 0.547329 FIRE: 1 15:25:51 -4977.751369 0.501474 FIRE: 2 15:25:51 -4977.810636 0.412125 FIRE: 3 15:25:51 -4977.874925 0.285103 FIRE: 4 15:25:51 -4977.924186 0.131578 FIRE: 5 15:25:51 -4977.945651 0.097585 FIRE: 6 15:25:51 -4977.941944 0.160759 FIRE: 7 15:25:51 -4977.943231 0.155844 FIRE: 8 15:25:51 -4977.945661 0.146162 FIRE: 9 15:25:52 -4977.948960 0.132006 FIRE: 10 15:25:52 -4977.952764 0.113812 FIRE: 11 15:25:52 -4977.956658 0.092155 FIRE: 12 15:25:52 -4977.960230 0.067746 FIRE: 13 15:25:52 -4977.963131 0.041468 FIRE: 14 15:25:52 -4977.965276 0.020589 FIRE: 15 15:25:52 -4977.966291 0.019655 FIRE: 16 15:25:52 -4977.966193 0.048048 FIRE: 17 15:25:52 -4977.966251 0.047434 FIRE: 18 15:25:52 -4977.966364 0.046214 FIRE: 19 15:25:52 -4977.966527 0.044406 FIRE: 20 15:25:52 -4977.966733 0.042038 FIRE: 21 15:25:52 -4977.966970 0.039143 FIRE: 22 15:25:52 -4977.967229 0.035767 FIRE: 23 15:25:52 -4977.967499 0.031964 FIRE: 24 15:25:52 -4977.967795 0.027337 FIRE: 25 15:25:52 -4977.968104 0.021830 FIRE: 26 15:25:52 -4977.968407 0.015448 FIRE: 27 15:25:52 -4977.968681 0.008334 FIRE: 28 15:25:52 -4977.968908 0.008704 FIRE: 29 15:25:52 -4977.969089 0.010865 FIRE: 30 15:25:52 -4977.969248 0.012354 FIRE: 31 15:25:52 -4977.969422 0.016559 FIRE: 32 15:25:52 -4977.969641 0.018223 FIRE: 33 15:25:52 -4977.969900 0.016783 FIRE: 34 15:25:52 -4977.970136 0.011928 FIRE: 35 15:25:52 -4977.970243 0.003934 FIRE: 36 15:25:52 -4977.970246 0.003864 FIRE: 37 15:25:52 -4977.970253 0.003725 FIRE: 38 15:25:52 -4977.970262 0.003518 FIRE: 39 15:25:52 -4977.970272 0.003246 FIRE: 40 15:25:52 -4977.970283 0.002910 FIRE: 41 15:25:52 -4977.970293 0.002514 FIRE: 42 15:25:52 -4977.970302 0.002062 FIRE: 43 15:25:52 -4977.970311 0.001507 FIRE: 44 15:25:52 -4977.970318 0.001026 FIRE: 45 15:25:53 -4977.970323 0.001081 FIRE: 46 15:25:53 -4977.970326 0.001156 FIRE: 47 15:25:53 -4977.970329 0.001309 FIRE: 48 15:25:53 -4977.970330 0.001802 FIRE: 49 15:25:53 -4977.970330 0.001768 FIRE: 50 15:25:53 -4977.970330 0.001701 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.534373 Iterations: 243 Function evaluations: 490 Current VFE: 1.5343725800630637 Energy of Supercell: -4985.277729899914 Unrelaxed Cell Volume: 13011.847106187346 Current Relaxed Cell Volume: 13005.162572030682 Current Relaxation Volume: 6.6845341566640855 Current Cell: [[2.35164604e+01 0.00000000e+00 0.00000000e+00] [4.84344764e-05 2.35164575e+01 0.00000000e+00] [1.79581354e-05 3.66994483e-05 2.35164591e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:26:12 -4977.973360 0.002058 FIRE: 1 15:26:12 -4977.973361 0.001862 FIRE: 2 15:26:12 -4977.973363 0.001490 FIRE: 3 15:26:12 -4977.973365 0.000977 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.534368 Iterations: 177 Function evaluations: 372 Current VFE: 1.534367825971458 Energy of Supercell: -4985.277729899914 Unrelaxed Cell Volume: 13011.847106187346 Current Relaxed Cell Volume: 13005.16145641799 Current Relaxation Volume: 6.685649769355223 Current Cell: [[2.35164584e+01 0.00000000e+00 0.00000000e+00] [8.18452025e-06 2.35164562e+01 0.00000000e+00] [3.07747851e-05 8.25698418e-06 2.35164604e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:26:26 -4977.973365 0.000977 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.534368 Iterations: 170 Function evaluations: 363 Step Time Energy fmax FIRE: 0 15:26:40 -4977.973365 0.000976 FIRE: 1 15:26:40 -4977.973365 0.000886 FIRE: 2 15:26:40 -4977.973365 0.000714 FIRE: 3 15:26:40 -4977.973366 0.000479 FIRE: 4 15:26:40 -4977.973366 0.000206 FIRE: 5 15:26:40 -4977.973366 0.000172 FIRE: 6 15:26:40 -4977.973366 0.000290 FIRE: 7 15:26:40 -4977.973366 0.000281 FIRE: 8 15:26:40 -4977.973366 0.000265 FIRE: 9 15:26:40 -4977.973366 0.000242 FIRE: 10 15:26:40 -4977.973366 0.000211 FIRE: 11 15:26:40 -4977.973367 0.000175 FIRE: 12 15:26:41 -4977.973367 0.000134 FIRE: 13 15:26:41 -4977.973367 0.000113 FIRE: 14 15:26:41 -4977.973367 0.000093 FIRE: 15 15:26:41 -4977.973367 0.000079 FIRE: 16 15:26:41 -4977.973367 0.000073 FIRE: 17 15:26:41 -4977.973367 0.000118 FIRE: 18 15:26:41 -4977.973367 0.000151 FIRE: 19 15:26:41 -4977.973367 0.000162 FIRE: 20 15:26:41 -4977.973367 0.000145 Optimization terminated successfully. Current function value: 1.534366 Iterations: 214 Function evaluations: 485 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5343657046159933 Vacancy Formation Energy (unrelaxed): 1.7916384953505258 Unrelaxed Cell Volume: 13011.847106187346 Relaxed Cell Volume: 13005.16145641799 Relaxation Volume: 6.685649769355223 Relaxed Cell Vector: [23.516458394779303, 7.180278647242045e-06, 23.51645795989384, 4.729674030698206e-06, 1.2574199748159724e-05, 23.51645942428211] Unrelaxed Cell Vector: [23.520487403869637, 0.0, 23.520487403869637, 0.0, 0.0, 23.520487403869637] Relaxed Cell: [[2.35164584e+01 0.00000000e+00 0.00000000e+00] [7.18027865e-06 2.35164580e+01 0.00000000e+00] [4.72967403e-06 1.25741997e-05 2.35164594e+01]] Unrelaxed Cell: [[23.5204874 0. 0. ] [ 0. 23.5204874 0. ] [ 0. 0. 23.5204874]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7916384952911812, 1.7916384953100533, 1.7916384953505258] Formation Energy By Size: [1.532436407680052, 1.5337416878646764, 1.5343657046159933] Relaxation Volume By Size: [6.698798108926894, 6.689063347121191, 6.685649769355223] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.7916385 1.7916385] Fitting Results: (array([ 1.79163850e+00, -2.47504229e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.53243641 1.53374169] Fitting Results: (array([ 1.53511116, -0.17118429]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [6.69879811 6.68906335] Fitting Results: (array([6.67884983, 1.27669007]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.7916385 1.7916385] Fitting Results: (array([ 1.79163850e+00, -1.20083501e-08]), 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: [1.53374169 1.5343657 ] Fitting Results: (array([ 1.53522287, -0.18514783]), 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: [6.68906335 6.68564977] Fitting Results: (array([6.68096079, 1.01281978]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.7916385 1.7916385 1.7916385] Fitting Results: (array([ 1.79163850e+00, -4.89929882e-09]), array([3.15255076e-22]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.53243641 1.53374169 1.5343657 ] Fitting Results: (array([ 1.53516029, -0.17473519]), array([6.76337163e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6.69879811 6.68906335 6.68564977] Fitting Results: (array([6.67977825, 1.2095884 ]), array([2.41520024e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.7916385 1.7916385 1.7916385] Fitting Results: (array([ 1.79163850e+00, -5.33549821e-08, 1.68221110e-07]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.53243641 1.53374169 1.5343657 ] Fitting Results: (array([ 1.53531312, -0.24570854, 0.24639454]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [6.69879811 6.68906335 6.68564977] Fitting Results: (array([ 6.68266633, -0.13160143, 4.65613991]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.7916385 1.7916385 1.7916385] Fitting Results: (array([ 1.79163850e+00, -3.04744706e-08, 3.25172446e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.53243641 1.53374169 1.5343657 ] Fitting Results: (array([ 1.53528684, -0.2121953 , 0.47628217]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [6.69879811 6.68906335 6.68564977] Fitting Results: (array([6.68216963, 0.50170116, 9.00034726]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.7916385 1.7916385 1.7916385] Fitting Results: (array([ 1.79163850e+00, -2.29586211e-08, 8.67031974e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.53243641 1.53374169 1.5343657 ] Fitting Results: (array([ 1.53526991, -0.20118679, 1.26994729]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [6.69879811 6.68906335 6.68564977] Fitting Results: (array([ 6.68184962, 0.70973002, 23.99830904]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.7916384953298523, 1.79163849540612], [1.791638495363396], [1.7916384954677405], [1.7916384954497948], [1.7916384954382318]] Formation Energy Fits By Size: [[1.5351111621567404, 1.5352228704831876], [1.5351602927091788], [1.535313124892634], [1.5352868400048818], [1.5352699055680057]] Relaxation Volume Fits By Size: [[6.678849826538156, 6.680960788907465], [6.6797782510404184], [6.682666334662801], [6.6821696267566715], [6.681849615168223]] [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" 1.79163849540612 "source-unit" "eV" "source-std-uncert-value" 2.121355465518742e-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" [ "fcc" ] } "host-a" { "source-value" 3.920081233978273 "source-unit" "angstrom" } "host-b" { "source-value" 3.920081233978273 "source-unit" "angstrom" } "host-c" { "source-value" 3.920081233978273 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.769997372561573 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.920081233978273 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.920081233978273 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.920081233978273 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pt" ] } } { "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" 1.5352228704831876 "source-unit" "eV" "source-std-uncert-value" 9.02793363594994e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.920081233978273 "source-unit" "angstrom" } "host-b" { "source-value" 3.920081233978273 "source-unit" "angstrom" } "host-c" { "source-value" 3.920081233978273 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.769997372561573 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.920081233978273 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.920081233978273 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.920081233978273 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pt" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.680960788907465 "source-unit" "angstrom^3" "source-std-uncert-value" 0.001756350373309996 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.920081233978273 "source-unit" "angstrom" } "host-b" { "source-value" 3.920081233978273 "source-unit" "angstrom" } "host-c" { "source-value" 3.920081233978273 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } } ]