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_001 [3.9200812876224522] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.68032515 0. 0. ] [ 0. 15.68032515 0. ] [ 0. 0. 15.68032515]] Unrelaxed Cell Vector: [15.680325150489809, 0.0, 15.680325150489809, 0.0, 0.0, 15.680325150489809] Unrelaxed Cell Energy: -1477.1193273759166 Energy of Unrelaxed Cell With Vacancy: -1477.1193273759166 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:11:58 -1469.557691 0.547329 FIRE: 1 12:11:58 -1469.592964 0.501468 FIRE: 2 12:11:58 -1469.652219 0.412105 FIRE: 3 12:11:58 -1469.716465 0.285054 FIRE: 4 12:11:58 -1469.765607 0.131463 FIRE: 5 12:11:58 -1469.786788 0.096984 FIRE: 6 12:11:58 -1469.782527 0.161046 FIRE: 7 12:11:58 -1469.783780 0.156143 FIRE: 8 12:11:58 -1469.786141 0.146484 FIRE: 9 12:11:58 -1469.789338 0.132361 FIRE: 10 12:11:58 -1469.793007 0.114206 FIRE: 11 12:11:58 -1469.796734 0.092585 FIRE: 12 12:11:58 -1469.800107 0.068195 FIRE: 13 12:11:58 -1469.802773 0.041879 FIRE: 14 12:11:58 -1469.804608 0.016998 FIRE: 15 12:11:58 -1469.805205 0.019703 FIRE: 16 12:11:58 -1469.805223 0.019494 FIRE: 17 12:11:58 -1469.805260 0.019078 FIRE: 18 12:11:58 -1469.805312 0.018461 FIRE: 19 12:11:58 -1469.805379 0.017651 FIRE: 20 12:11:59 -1469.805458 0.016660 FIRE: 21 12:11:59 -1469.805546 0.015501 FIRE: 22 12:11:59 -1469.805641 0.014192 FIRE: 23 12:11:59 -1469.805750 0.012595 FIRE: 24 12:11:59 -1469.805870 0.010682 FIRE: 25 12:11:59 -1469.805996 0.008445 FIRE: 26 12:11:59 -1469.806123 0.006467 FIRE: 27 12:11:59 -1469.806242 0.005873 FIRE: 28 12:11:59 -1469.806345 0.006844 FIRE: 29 12:11:59 -1469.806428 0.007417 FIRE: 30 12:11:59 -1469.806494 0.007636 FIRE: 31 12:11:59 -1469.806544 0.007299 FIRE: 32 12:11:59 -1469.806577 0.005826 FIRE: 33 12:11:59 -1469.806583 0.003836 FIRE: 34 12:11:59 -1469.806585 0.003739 FIRE: 35 12:11:59 -1469.806589 0.003547 FIRE: 36 12:11:59 -1469.806595 0.003267 FIRE: 37 12:11:59 -1469.806602 0.002905 FIRE: 38 12:11:59 -1469.806609 0.002528 FIRE: 39 12:11:59 -1469.806616 0.002290 FIRE: 40 12:11:59 -1469.806623 0.002020 FIRE: 41 12:11:59 -1469.806630 0.001688 FIRE: 42 12:11:59 -1469.806635 0.001288 FIRE: 43 12:11:59 -1469.806639 0.001078 FIRE: 44 12:11:59 -1469.806641 0.001407 FIRE: 45 12:11:59 -1469.806641 0.001691 FIRE: 46 12:11:59 -1469.806641 0.001666 FIRE: 47 12:11:59 -1469.806642 0.001615 FIRE: 48 12:11:59 -1469.806642 0.001541 FIRE: 49 12:11:59 -1469.806643 0.001443 FIRE: 50 12:11:59 -1469.806643 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: 261 Function evaluations: 507 Current VFE: 1.5324452085635585 Energy of Supercell: -1477.1193273759166 Unrelaxed Cell Volume: 3855.3622638125908 Current Relaxed Cell Volume: 3848.665547920566 Current Relaxation Volume: 6.696715892024713 Current Cell: [[1.56712398e+01 0.00000000e+00 0.00000000e+00] [7.98836921e-05 1.56712418e+01 0.00000000e+00] [2.18843415e-05 2.72138696e-05 1.56712416e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:10 -1469.816885 0.002473 FIRE: 1 12:12:10 -1469.816887 0.002216 FIRE: 2 12:12:10 -1469.816889 0.001734 FIRE: 3 12:12:10 -1469.816892 0.001085 FIRE: 4 12:12:10 -1469.816893 0.000409 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.532437 Iterations: 359 Function evaluations: 656 Current VFE: 1.532437222171211 Energy of Supercell: -1477.1193273759166 Unrelaxed Cell Volume: 3855.3622638125908 Current Relaxed Cell Volume: 3848.6634367120655 Current Relaxation Volume: 6.69882710052525 Current Cell: [[ 1.56712384e+01 0.00000000e+00 0.00000000e+00] [ 2.54685238e-06 1.56712380e+01 0.00000000e+00] [-9.17962699e-07 -4.36126875e-07 1.56712382e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:24 -1469.816893 0.000410 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.532437 Iterations: 113 Function evaluations: 279 Step Time Energy fmax FIRE: 0 12:12:29 -1469.816893 0.000410 FIRE: 1 12:12:29 -1469.816893 0.000384 FIRE: 2 12:12:29 -1469.816893 0.000343 FIRE: 3 12:12:29 -1469.816893 0.000326 FIRE: 4 12:12:29 -1469.816893 0.000294 FIRE: 5 12:12:29 -1469.816893 0.000235 FIRE: 6 12:12:29 -1469.816894 0.000146 FIRE: 7 12:12:29 -1469.816894 0.000122 FIRE: 8 12:12:29 -1469.816894 0.000103 FIRE: 9 12:12:29 -1469.816894 0.000102 FIRE: 10 12:12:29 -1469.816894 0.000101 FIRE: 11 12:12:29 -1469.816894 0.000098 FIRE: 12 12:12:29 -1469.816894 0.000095 FIRE: 13 12:12:29 -1469.816894 0.000091 FIRE: 14 12:12:29 -1469.816894 0.000085 FIRE: 15 12:12:29 -1469.816894 0.000078 FIRE: 16 12:12:29 -1469.816894 0.000067 FIRE: 17 12:12:29 -1469.816894 0.000051 FIRE: 18 12:12:29 -1469.816894 0.000031 FIRE: 19 12:12:29 -1469.816894 0.000031 FIRE: 20 12:12:29 -1469.816894 0.000030 Optimization terminated successfully. Current function value: 1.532436 Iterations: 174 Function evaluations: 408 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5324364083221553 Vacancy Formation Energy (unrelaxed): 1.7916389121041902 Unrelaxed Cell Volume: 3855.3622638125908 Relaxed Cell Volume: 3848.6634367120655 Relaxation Volume: 6.69882710052525 Relaxed Cell Vector: [15.671237928095135, 2.5780087099107144e-06, 15.671238232244004, -9.330113481778613e-07, -4.4132403021633025e-07, 15.671238062742471] Unrelaxed Cell Vector: [15.680325150489809, 0.0, 15.680325150489809, 0.0, 0.0, 15.680325150489809] Relaxed Cell: [[ 1.56712379e+01 0.00000000e+00 0.00000000e+00] [ 2.57800871e-06 1.56712382e+01 0.00000000e+00] [-9.33011348e-07 -4.41324030e-07 1.56712381e+01]] Unrelaxed Cell: [[15.68032515 0. 0. ] [ 0. 15.68032515 0. ] [ 0. 0. 15.68032515]] Supercell Size: 5 Unrelaxed Cell: [[19.60040644 0. 0. ] [ 0. 19.60040644 0. ] [ 0. 0. 19.60040644]] Unrelaxed Cell Vector: [19.600406438112262, 0.0, 19.600406438112262, 0.0, 0.0, 19.600406438112262] Unrelaxed Cell Energy: -2884.998686281927 Energy of Unrelaxed Cell With Vacancy: -2884.998686281927 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:37 -2877.437050 0.547329 FIRE: 1 12:12:37 -2877.472325 0.501474 FIRE: 2 12:12:37 -2877.531591 0.412125 FIRE: 3 12:12:37 -2877.595879 0.285102 FIRE: 4 12:12:37 -2877.645133 0.131574 FIRE: 5 12:12:37 -2877.666574 0.097555 FIRE: 6 12:12:37 -2877.662805 0.160767 FIRE: 7 12:12:37 -2877.664086 0.155853 FIRE: 8 12:12:37 -2877.666504 0.146174 FIRE: 9 12:12:37 -2877.669785 0.132022 FIRE: 10 12:12:37 -2877.673564 0.113833 FIRE: 11 12:12:37 -2877.677425 0.092178 FIRE: 12 12:12:37 -2877.680957 0.067768 FIRE: 13 12:12:37 -2877.683807 0.041474 FIRE: 14 12:12:37 -2877.685880 0.020169 FIRE: 15 12:12:37 -2877.686790 0.019768 FIRE: 16 12:12:37 -2877.686551 0.048113 FIRE: 17 12:12:37 -2877.686606 0.047496 FIRE: 18 12:12:37 -2877.686714 0.046270 FIRE: 19 12:12:37 -2877.686868 0.044454 FIRE: 20 12:12:37 -2877.687060 0.042074 FIRE: 21 12:12:37 -2877.687283 0.039163 FIRE: 22 12:12:37 -2877.687524 0.035767 FIRE: 23 12:12:37 -2877.687773 0.031936 FIRE: 24 12:12:37 -2877.688043 0.027271 FIRE: 25 12:12:38 -2877.688319 0.021704 FIRE: 26 12:12:38 -2877.688579 0.015234 FIRE: 27 12:12:38 -2877.688800 0.007992 FIRE: 28 12:12:38 -2877.688960 0.008319 FIRE: 29 12:12:38 -2877.689061 0.010417 FIRE: 30 12:12:38 -2877.689128 0.012979 FIRE: 31 12:12:38 -2877.689199 0.017205 FIRE: 32 12:12:38 -2877.689305 0.018943 FIRE: 33 12:12:38 -2877.689446 0.017684 FIRE: 34 12:12:38 -2877.689572 0.013155 FIRE: 35 12:12:38 -2877.689596 0.005598 FIRE: 36 12:12:38 -2877.689600 0.005483 FIRE: 37 12:12:38 -2877.689607 0.005255 FIRE: 38 12:12:38 -2877.689617 0.004919 FIRE: 39 12:12:38 -2877.689628 0.004481 FIRE: 40 12:12:38 -2877.689640 0.003950 FIRE: 41 12:12:38 -2877.689652 0.003338 FIRE: 42 12:12:38 -2877.689662 0.002658 FIRE: 43 12:12:38 -2877.689672 0.001852 FIRE: 44 12:12:38 -2877.689681 0.001544 FIRE: 45 12:12:38 -2877.689688 0.001421 FIRE: 46 12:12:38 -2877.689693 0.001461 FIRE: 47 12:12:38 -2877.689697 0.001728 FIRE: 48 12:12:38 -2877.689700 0.002211 FIRE: 49 12:12:38 -2877.689702 0.002270 FIRE: 50 12:12:38 -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: 285 Function evaluations: 558 Current VFE: 1.533748827474028 Energy of Supercell: -2884.998686281927 Unrelaxed Cell Volume: 7530.004421508972 Current Relaxed Cell Volume: 7523.31629901325 Current Relaxation Volume: 6.688122495722382 Current Cell: [[ 1.95946024e+01 0.00000000e+00 0.00000000e+00] [ 1.09341671e-04 1.95946005e+01 0.00000000e+00] [-2.26200073e-05 -5.78197768e-06 1.95946023e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:12:51 -2877.694940 0.002836 FIRE: 1 12:12:51 -2877.694941 0.002547 FIRE: 2 12:12:51 -2877.694943 0.002002 FIRE: 3 12:12:51 -2877.694945 0.001262 FIRE: 4 12:12:51 -2877.694946 0.000412 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.533742 Iterations: 180 Function evaluations: 380 Current VFE: 1.5337423878695517 Energy of Supercell: -2884.998686281927 Unrelaxed Cell Volume: 7530.004421508972 Current Relaxed Cell Volume: 7523.3147450795095 Current Relaxation Volume: 6.689676429462452 Current Cell: [[ 1.95945992e+01 0.00000000e+00 0.00000000e+00] [ 9.81547830e-07 1.95946003e+01 0.00000000e+00] [-1.83515598e-05 -8.64635230e-06 1.95946016e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:13:00 -2877.694947 0.000419 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.533742 Iterations: 128 Function evaluations: 296 Step Time Energy fmax FIRE: 0 12:13:07 -2877.694947 0.000419 FIRE: 1 12:13:07 -2877.694947 0.000391 FIRE: 2 12:13:07 -2877.694947 0.000337 FIRE: 3 12:13:07 -2877.694947 0.000260 FIRE: 4 12:13:07 -2877.694947 0.000167 FIRE: 5 12:13:07 -2877.694947 0.000091 FIRE: 6 12:13:07 -2877.694947 0.000079 FIRE: 7 12:13:07 -2877.694947 0.000113 FIRE: 8 12:13:07 -2877.694947 0.000111 FIRE: 9 12:13:07 -2877.694947 0.000106 FIRE: 10 12:13:07 -2877.694947 0.000099 FIRE: 11 12:13:07 -2877.694947 0.000090 FIRE: 12 12:13:07 -2877.694947 0.000079 FIRE: 13 12:13:07 -2877.694947 0.000066 FIRE: 14 12:13:07 -2877.694947 0.000051 FIRE: 15 12:13:07 -2877.694947 0.000034 FIRE: 16 12:13:07 -2877.694947 0.000015 FIRE: 17 12:13:07 -2877.694947 0.000012 FIRE: 18 12:13:07 -2877.694947 0.000030 FIRE: 19 12:13:07 -2877.694947 0.000030 FIRE: 20 12:13:07 -2877.694947 0.000029 Optimization terminated successfully. Current function value: 1.533742 Iterations: 218 Function evaluations: 483 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5337416883594415 Vacancy Formation Energy (unrelaxed): 1.791638912119197 Unrelaxed Cell Volume: 7530.004421508972 Relaxed Cell Volume: 7523.3147450795095 Relaxation Volume: 6.689676429462452 Relaxed Cell Vector: [19.594600099736365, 1.4491320887738694e-06, 19.594600696053543, -2.0877583680479129e-07, -5.870725591276688e-06, 19.594599812938483] Unrelaxed Cell Vector: [19.600406438112262, 0.0, 19.600406438112262, 0.0, 0.0, 19.600406438112262] Relaxed Cell: [[ 1.95946001e+01 0.00000000e+00 0.00000000e+00] [ 1.44913209e-06 1.95946007e+01 0.00000000e+00] [-2.08775837e-07 -5.87072559e-06 1.95945998e+01]] Unrelaxed Cell: [[19.60040644 0. 0. ] [ 0. 19.60040644 0. ] [ 0. 0. 19.60040644]] Supercell Size: 6 Unrelaxed Cell: [[23.52048773 0. 0. ] [ 0. 23.52048773 0. ] [ 0. 0. 23.52048773]] Unrelaxed Cell Vector: [23.520487725734714, 0.0, 23.520487725734714, 0.0, 0.0, 23.520487725734714] Unrelaxed Cell Energy: -4985.277729897713 Energy of Unrelaxed Cell With Vacancy: -4985.277729897713 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:13:19 -4977.716094 0.547329 FIRE: 1 12:13:19 -4977.751368 0.501474 FIRE: 2 12:13:19 -4977.810635 0.412125 FIRE: 3 12:13:19 -4977.874925 0.285103 FIRE: 4 12:13:19 -4977.924186 0.131578 FIRE: 5 12:13:19 -4977.945651 0.097585 FIRE: 6 12:13:19 -4977.941943 0.160759 FIRE: 7 12:13:19 -4977.943231 0.155844 FIRE: 8 12:13:19 -4977.945660 0.146162 FIRE: 9 12:13:19 -4977.948960 0.132006 FIRE: 10 12:13:19 -4977.952764 0.113812 FIRE: 11 12:13:19 -4977.956657 0.092154 FIRE: 12 12:13:19 -4977.960230 0.067746 FIRE: 13 12:13:19 -4977.963131 0.041468 FIRE: 14 12:13:19 -4977.965276 0.020589 FIRE: 15 12:13:19 -4977.966290 0.019655 FIRE: 16 12:13:19 -4977.966193 0.048048 FIRE: 17 12:13:19 -4977.966251 0.047433 FIRE: 18 12:13:19 -4977.966364 0.046214 FIRE: 19 12:13:19 -4977.966527 0.044406 FIRE: 20 12:13:19 -4977.966732 0.042038 FIRE: 21 12:13:19 -4977.966970 0.039143 FIRE: 22 12:13:19 -4977.967229 0.035767 FIRE: 23 12:13:19 -4977.967498 0.031964 FIRE: 24 12:13:19 -4977.967794 0.027337 FIRE: 25 12:13:19 -4977.968104 0.021830 FIRE: 26 12:13:20 -4977.968407 0.015448 FIRE: 27 12:13:20 -4977.968680 0.008334 FIRE: 28 12:13:20 -4977.968907 0.008704 FIRE: 29 12:13:20 -4977.969088 0.010865 FIRE: 30 12:13:20 -4977.969247 0.012354 FIRE: 31 12:13:20 -4977.969422 0.016559 FIRE: 32 12:13:20 -4977.969641 0.018223 FIRE: 33 12:13:20 -4977.969899 0.016783 FIRE: 34 12:13:20 -4977.970136 0.011928 FIRE: 35 12:13:20 -4977.970243 0.003934 FIRE: 36 12:13:20 -4977.970246 0.003864 FIRE: 37 12:13:20 -4977.970252 0.003725 FIRE: 38 12:13:20 -4977.970261 0.003518 FIRE: 39 12:13:20 -4977.970271 0.003246 FIRE: 40 12:13:20 -4977.970282 0.002910 FIRE: 41 12:13:20 -4977.970293 0.002514 FIRE: 42 12:13:20 -4977.970302 0.002062 FIRE: 43 12:13:20 -4977.970310 0.001507 FIRE: 44 12:13:20 -4977.970317 0.001026 FIRE: 45 12:13:20 -4977.970322 0.001081 FIRE: 46 12:13:20 -4977.970326 0.001156 FIRE: 47 12:13:20 -4977.970328 0.001309 FIRE: 48 12:13:20 -4977.970329 0.001802 FIRE: 49 12:13:20 -4977.970329 0.001768 FIRE: 50 12:13:20 -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: 261 Function evaluations: 524 Current VFE: 1.5343725692964654 Energy of Supercell: -4985.277729897713 Unrelaxed Cell Volume: 13011.84764036749 Current Relaxed Cell Volume: 13005.162501518993 Current Relaxation Volume: 6.685138848497445 Current Cell: [[ 2.35164562e+01 0.00000000e+00 0.00000000e+00] [-7.11270589e-06 2.35164613e+01 0.00000000e+00] [ 4.45606593e-05 2.11347002e-05 2.35164594e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:13:37 -4977.973360 0.002058 FIRE: 1 12:13:37 -4977.973361 0.001862 FIRE: 2 12:13:37 -4977.973363 0.001490 FIRE: 3 12:13:37 -4977.973365 0.000977 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.534368 Iterations: 194 Function evaluations: 408 Current VFE: 1.5343678192166408 Energy of Supercell: -4985.277729897713 Unrelaxed Cell Volume: 13011.84764036749 Current Relaxed Cell Volume: 13005.162326750042 Current Relaxation Volume: 6.685313617448628 Current Cell: [[ 2.35164559e+01 0.00000000e+00 0.00000000e+00] [-1.49719691e-05 2.35164604e+01 0.00000000e+00] [ 1.74941946e-06 8.07075787e-06 2.35164603e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:13:50 -4977.973365 0.000977 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.534368 Iterations: 111 Function evaluations: 285 Step Time Energy fmax FIRE: 0 12:13:59 -4977.973365 0.000977 FIRE: 1 12:13:59 -4977.973365 0.000886 FIRE: 2 12:13:59 -4977.973365 0.000715 FIRE: 3 12:13:59 -4977.973366 0.000479 FIRE: 4 12:13:59 -4977.973366 0.000206 FIRE: 5 12:13:59 -4977.973366 0.000172 FIRE: 6 12:13:59 -4977.973366 0.000290 FIRE: 7 12:13:59 -4977.973366 0.000282 FIRE: 8 12:14:00 -4977.973366 0.000266 FIRE: 9 12:14:00 -4977.973366 0.000242 FIRE: 10 12:14:00 -4977.973366 0.000212 FIRE: 11 12:14:00 -4977.973367 0.000175 FIRE: 12 12:14:00 -4977.973367 0.000134 FIRE: 13 12:14:00 -4977.973367 0.000113 FIRE: 14 12:14:00 -4977.973367 0.000093 FIRE: 15 12:14:00 -4977.973367 0.000079 FIRE: 16 12:14:00 -4977.973367 0.000073 FIRE: 17 12:14:00 -4977.973367 0.000118 FIRE: 18 12:14:00 -4977.973367 0.000151 FIRE: 19 12:14:00 -4977.973367 0.000162 FIRE: 20 12:14:00 -4977.973367 0.000145 Optimization terminated successfully. Current function value: 1.534366 Iterations: 187 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5343657026623987 Vacancy Formation Energy (unrelaxed): 1.7916389121428438 Unrelaxed Cell Volume: 13011.84764036749 Relaxed Cell Volume: 13005.162326750042 Relaxation Volume: 6.685313617448628 Relaxed Cell Vector: [23.51645797619414, -1.4583441103573892e-05, 23.516458982911622, 1.816685796758849e-06, 8.215579583373477e-06, 23.516460178903916] Unrelaxed Cell Vector: [23.520487725734714, 0.0, 23.520487725734714, 0.0, 0.0, 23.520487725734714] Relaxed Cell: [[ 2.35164580e+01 0.00000000e+00 0.00000000e+00] [-1.45834411e-05 2.35164590e+01 0.00000000e+00] [ 1.81668580e-06 8.21557958e-06 2.35164602e+01]] Unrelaxed Cell: [[23.52048773 0. 0. ] [ 0. 23.52048773 0. ] [ 0. 0. 23.52048773]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7916389121041902, 1.791638912119197, 1.7916389121428438] Formation Energy By Size: [1.5324364083221553, 1.5337416883594415, 1.5343657026623987] Relaxation Volume By Size: [6.69882710052525, 6.689676429462452, 6.685313617448628] [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: [1.79163891 1.79163891] Fitting Results: (array([ 1.79163891e+00, -1.96808259e-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, -0.17118427]), 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: [6.6988271 6.68967643] Fitting Results: (array([6.68007573, 1.20008801]), 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: [1.79163891 1.79163891] Fitting Results: (array([ 1.79163891e+00, -7.01609791e-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: [1.53374169 1.5343657 ] Fitting Results: (array([ 1.53522287, -0.1851471 ]), 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: [6.68967643 6.68531362] Fitting Results: (array([6.67932074, 1.29446071]), 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: [1.79163891 1.79163891 1.79163891] Fitting Results: (array([ 1.79163891e+00, -3.25180975e-09]), array([8.83910127e-23]), 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, -0.17473499]), array([6.76268665e-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: [6.6988271 6.68967643 6.68531362] Fitting Results: (array([6.67974368, 1.22408679]), array([3.08933417e-08]), 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: [1.79163891 1.79163891 1.79163891] Fitting Results: (array([ 1.79163891e+00, -2.89095104e-08, 8.90745229e-08]), 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, -0.24570474, 0.24638206]), 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: [6.6988271 6.68967643 6.68531362] Fitting Results: (array([ 6.67871076, 1.70376073, -1.6652594 ]), 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: [1.79163891 1.79163891 1.79163891] Fitting Results: (array([ 1.79163891e+00, -1.67940829e-08, 1.72181604e-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([ 1.53528683, -0.21219321, 0.47625805]), 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: [6.6988271 6.68967643 6.68531362] Fitting Results: (array([ 6.67888841, 1.47726129, -3.21895672]), 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: [1.79163891 1.79163891 1.79163891] Fitting Results: (array([ 1.79163891e+00, -1.28143761e-08, 4.59100879e-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([ 1.5352699 , -0.20118525, 1.26988298]), 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: [6.6988271 6.68967643 6.68531362] Fitting Results: (array([ 6.67900286, 1.40286017, -8.58294864]), 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: [[1.7916389121349405, 1.7916389121753256], [1.7916389121527028], [1.7916389122079543], [1.791638912198452], [1.7916389121923284]] Formation Energy Fits By Size: [[1.5351111624969211, 1.5352228651664612], [1.5351602905613893], [1.5353131150054264], [1.5352868314487407], [1.535269897869424]] Relaxation Volume Fits By Size: [[6.680075725396561, 6.679320743803267], [6.679743676175713], [6.678710758674908], [6.678888405293259], [6.679002856816613]] [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" 1.7916389121753256 "source-unit" "eV" "source-std-uncert-value" 2.1165542423446188e-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" 3.9200812876224522 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200812876224522 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200812876224522 "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" 5.769997372561605 "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" 3.9200812876224522 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9200812876224522 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9200812876224522 "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" 1.5352228651664612 "source-unit" "eV" "source-std-uncert-value" 9.027465444468553e-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" 3.9200812876224522 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200812876224522 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200812876224522 "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" 5.769997372561605 "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" 3.9200812876224522 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9200812876224522 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9200812876224522 "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" 6.679320743803267 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0006800479749909592 } "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" 3.9200812876224522 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200812876224522 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200812876224522 "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" ] } } ]