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: Pd fcc EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pd__MO_786012902615_001 [3.889999970793724] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.55999988 0. 0. ] [ 0. 15.55999988 0. ] [ 0. 0. 15.55999988]] Unrelaxed Cell Vector: [15.559999883174896, 0.0, 15.559999883174896, 0.0, 0.0, 15.559999883174896] Unrelaxed Cell Energy: -1000.9600000386692 Energy of Unrelaxed Cell With Vacancy: -1000.9600000386692 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:41:54 -995.545583 0.172603 FIRE: 1 16:41:54 -995.549995 0.164423 FIRE: 2 16:41:54 -995.558072 0.148409 FIRE: 3 16:41:54 -995.568461 0.125272 FIRE: 4 16:41:54 -995.579454 0.096127 FIRE: 5 16:41:54 -995.589317 0.062567 FIRE: 6 16:41:54 -995.596657 0.031282 FIRE: 7 16:41:54 -995.600781 0.024496 FIRE: 8 16:41:54 -995.601958 0.038340 FIRE: 9 16:41:54 -995.602081 0.037460 FIRE: 10 16:41:54 -995.602317 0.035719 FIRE: 11 16:41:54 -995.602650 0.033159 FIRE: 12 16:41:54 -995.603056 0.029839 FIRE: 13 16:41:54 -995.603506 0.025842 FIRE: 14 16:41:54 -995.603968 0.021268 FIRE: 15 16:41:54 -995.604412 0.016239 FIRE: 16 16:41:54 -995.604848 0.010325 FIRE: 17 16:41:54 -995.605227 0.007781 FIRE: 18 16:41:54 -995.605494 0.005291 FIRE: 19 16:41:54 -995.605606 0.010328 FIRE: 20 16:41:54 -995.605573 0.015624 FIRE: 21 16:41:54 -995.605580 0.015422 FIRE: 22 16:41:54 -995.605594 0.015022 FIRE: 23 16:41:54 -995.605614 0.014428 FIRE: 24 16:41:54 -995.605640 0.013650 FIRE: 25 16:41:54 -995.605668 0.012698 FIRE: 26 16:41:54 -995.605699 0.011587 FIRE: 27 16:41:54 -995.605731 0.010333 FIRE: 28 16:41:54 -995.605765 0.008803 FIRE: 29 16:41:54 -995.605798 0.006973 FIRE: 30 16:41:54 -995.605828 0.004836 FIRE: 31 16:41:54 -995.605850 0.002423 FIRE: 32 16:41:54 -995.605860 0.001760 FIRE: 33 16:41:54 -995.605858 0.002516 FIRE: 34 16:41:54 -995.605859 0.002480 FIRE: 35 16:41:54 -995.605860 0.002408 FIRE: 36 16:41:54 -995.605861 0.002301 FIRE: 37 16:41:54 -995.605863 0.002162 FIRE: 38 16:41:54 -995.605864 0.001991 FIRE: 39 16:41:54 -995.605867 0.001791 FIRE: 40 16:41:54 -995.605869 0.001565 FIRE: 41 16:41:54 -995.605871 0.001333 FIRE: 42 16:41:54 -995.605874 0.001209 FIRE: 43 16:41:54 -995.605876 0.001061 FIRE: 44 16:41:54 -995.605879 0.000886 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.438774 Iterations: 285 Function evaluations: 544 Current VFE: 1.4387735422519654 Energy of Supercell: -1000.9600000386692 Unrelaxed Cell Volume: 3767.2875311451603 Current Relaxed Cell Volume: 3761.5257141930724 Current Relaxation Volume: 5.761816952087884 Current Cell: [[ 1.55520632e+01 0.00000000e+00 0.00000000e+00] [ 9.49181168e-05 1.55520630e+01 0.00000000e+00] [-6.08042668e-05 3.93592407e-05 1.55520633e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:41:57 -995.611226 0.003883 FIRE: 1 16:41:57 -995.611229 0.003643 FIRE: 2 16:41:57 -995.611232 0.003182 FIRE: 3 16:41:57 -995.611237 0.002537 FIRE: 4 16:41:57 -995.611242 0.001763 FIRE: 5 16:41:57 -995.611246 0.000932 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.438754 Iterations: 369 Function evaluations: 666 Current VFE: 1.4387542912475055 Energy of Supercell: -1000.9600000386692 Unrelaxed Cell Volume: 3767.2875311451603 Current Relaxed Cell Volume: 3761.512571793036 Current Relaxation Volume: 5.77495935212437 Current Cell: [[ 1.55520442e+01 0.00000000e+00 0.00000000e+00] [ 6.93657231e-07 1.55520457e+01 0.00000000e+00] [-1.46899307e-06 3.04748701e-07 1.55520453e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:42:00 -995.611246 0.000945 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.438754 Iterations: 111 Function evaluations: 273 Step Time Energy fmax FIRE: 0 16:42:01 -995.611246 0.000945 FIRE: 1 16:42:01 -995.611246 0.000920 FIRE: 2 16:42:01 -995.611247 0.000868 FIRE: 3 16:42:01 -995.611248 0.000791 FIRE: 4 16:42:01 -995.611250 0.000690 FIRE: 5 16:42:01 -995.611251 0.000564 FIRE: 6 16:42:01 -995.611252 0.000428 FIRE: 7 16:42:01 -995.611253 0.000356 FIRE: 8 16:42:01 -995.611254 0.000255 FIRE: 9 16:42:01 -995.611254 0.000142 FIRE: 10 16:42:01 -995.611254 0.000296 FIRE: 11 16:42:01 -995.611254 0.000290 FIRE: 12 16:42:01 -995.611254 0.000278 FIRE: 13 16:42:01 -995.611254 0.000260 FIRE: 14 16:42:01 -995.611254 0.000236 FIRE: 15 16:42:01 -995.611254 0.000209 FIRE: 16 16:42:01 -995.611254 0.000178 FIRE: 17 16:42:01 -995.611254 0.000144 FIRE: 18 16:42:01 -995.611254 0.000105 FIRE: 19 16:42:01 -995.611254 0.000083 FIRE: 20 16:42:01 -995.611254 0.000056 Optimization terminated successfully. Current function value: 1.438746 Iterations: 206 Function evaluations: 465 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.438745797613933 Vacancy Formation Energy (unrelaxed): 1.5044166821903673 Unrelaxed Cell Volume: 3767.2875311451603 Relaxed Cell Volume: 3761.512571793036 Relaxation Volume: 5.77495935212437 Relaxed Cell Vector: [15.552032926203232, 6.855625134868402e-07, 15.55203385031463, -1.5053204564262104e-06, 3.1335084246859506e-07, 15.552034815531066] Unrelaxed Cell Vector: [15.559999883174896, 0.0, 15.559999883174896, 0.0, 0.0, 15.559999883174896] Relaxed Cell: [[ 1.55520329e+01 0.00000000e+00 0.00000000e+00] [ 6.85562513e-07 1.55520339e+01 0.00000000e+00] [-1.50532046e-06 3.13350842e-07 1.55520348e+01]] Unrelaxed Cell: [[15.55999988 0. 0. ] [ 0. 15.55999988 0. ] [ 0. 0. 15.55999988]] Supercell Size: 5 Unrelaxed Cell: [[19.44999985 0. 0. ] [ 0. 19.44999985 0. ] [ 0. 0. 19.44999985]] Unrelaxed Cell Vector: [19.44999985396862, 0.0, 19.44999985396862, 0.0, 0.0, 19.44999985396862] Unrelaxed Cell Energy: -1955.0000000752057 Energy of Unrelaxed Cell With Vacancy: -1955.0000000752057 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:42:03 -1949.585583 0.172603 FIRE: 1 16:42:03 -1949.589995 0.164423 FIRE: 2 16:42:03 -1949.598073 0.148410 FIRE: 3 16:42:03 -1949.608464 0.125275 FIRE: 4 16:42:03 -1949.619464 0.096135 FIRE: 5 16:42:03 -1949.629346 0.062587 FIRE: 6 16:42:03 -1949.636730 0.031426 FIRE: 7 16:42:03 -1949.640954 0.024779 FIRE: 8 16:42:03 -1949.642350 0.038252 FIRE: 9 16:42:03 -1949.642485 0.037365 FIRE: 10 16:42:03 -1949.642746 0.035613 FIRE: 11 16:42:03 -1949.643115 0.033035 FIRE: 12 16:42:03 -1949.643570 0.029694 FIRE: 13 16:42:03 -1949.644080 0.025674 FIRE: 14 16:42:03 -1949.644615 0.021079 FIRE: 15 16:42:03 -1949.645143 0.016037 FIRE: 16 16:42:03 -1949.645685 0.010826 FIRE: 17 16:42:03 -1949.646199 0.008806 FIRE: 18 16:42:03 -1949.646636 0.006567 FIRE: 19 16:42:03 -1949.646960 0.010508 FIRE: 20 16:42:03 -1949.647170 0.016163 FIRE: 21 16:42:03 -1949.647306 0.019692 FIRE: 22 16:42:03 -1949.647424 0.020422 FIRE: 23 16:42:03 -1949.647556 0.017937 FIRE: 24 16:42:03 -1949.647678 0.012194 FIRE: 25 16:42:03 -1949.647703 0.005385 FIRE: 26 16:42:03 -1949.647716 0.005268 FIRE: 27 16:42:03 -1949.647742 0.005039 FIRE: 28 16:42:03 -1949.647777 0.004703 FIRE: 29 16:42:03 -1949.647818 0.004270 FIRE: 30 16:42:03 -1949.647862 0.003754 FIRE: 31 16:42:03 -1949.647905 0.003170 FIRE: 32 16:42:03 -1949.647944 0.002538 FIRE: 33 16:42:03 -1949.647980 0.001812 FIRE: 34 16:42:03 -1949.648008 0.001546 FIRE: 35 16:42:03 -1949.648026 0.001675 FIRE: 36 16:42:03 -1949.648036 0.002283 FIRE: 37 16:42:03 -1949.648039 0.002938 FIRE: 38 16:42:03 -1949.648041 0.002894 FIRE: 39 16:42:03 -1949.648043 0.002807 FIRE: 40 16:42:03 -1949.648046 0.002677 FIRE: 41 16:42:03 -1949.648050 0.002507 FIRE: 42 16:42:03 -1949.648054 0.002299 FIRE: 43 16:42:03 -1949.648058 0.002054 FIRE: 44 16:42:03 -1949.648063 0.001776 FIRE: 45 16:42:03 -1949.648067 0.001434 FIRE: 46 16:42:03 -1949.648070 0.001020 FIRE: 47 16:42:03 -1949.648072 0.000528 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.439169 Iterations: 253 Function evaluations: 510 Current VFE: 1.4391693957436473 Energy of Supercell: -1955.0000000752057 Unrelaxed Cell Volume: 7357.9834592678835 Current Relaxed Cell Volume: 7352.20860132829 Current Relaxation Volume: 5.774857939593858 Current Cell: [[1.94449101e+01 0.00000000e+00 0.00000000e+00] [9.92239933e-05 1.94449113e+01 0.00000000e+00] [1.53005806e-05 2.37372446e-05 1.94449090e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:42:06 -1949.650831 0.001533 FIRE: 1 16:42:06 -1949.650831 0.001419 FIRE: 2 16:42:06 -1949.650832 0.001200 FIRE: 3 16:42:06 -1949.650832 0.000894 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.439168 Iterations: 249 Function evaluations: 473 Current VFE: 1.4391676871448453 Energy of Supercell: -1955.0000000752057 Unrelaxed Cell Volume: 7357.9834592678835 Current Relaxed Cell Volume: 7352.206493012579 Current Relaxation Volume: 5.776966255304615 Current Cell: [[1.94449078e+01 0.00000000e+00 0.00000000e+00] [3.07859391e-06 1.94449075e+01 0.00000000e+00] [2.68467478e-05 3.54529526e-06 1.94449094e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:42:08 -1949.650832 0.000890 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.439168 Iterations: 146 Function evaluations: 339 Step Time Energy fmax FIRE: 0 16:42:10 -1949.650832 0.000890 FIRE: 1 16:42:10 -1949.650833 0.000827 FIRE: 2 16:42:10 -1949.650833 0.000706 FIRE: 3 16:42:10 -1949.650833 0.000536 FIRE: 4 16:42:10 -1949.650833 0.000332 FIRE: 5 16:42:10 -1949.650834 0.000125 FIRE: 6 16:42:10 -1949.650834 0.000109 FIRE: 7 16:42:10 -1949.650834 0.000258 FIRE: 8 16:42:10 -1949.650834 0.000253 FIRE: 9 16:42:10 -1949.650834 0.000243 FIRE: 10 16:42:10 -1949.650834 0.000228 FIRE: 11 16:42:10 -1949.650834 0.000209 FIRE: 12 16:42:10 -1949.650834 0.000186 FIRE: 13 16:42:10 -1949.650834 0.000159 FIRE: 14 16:42:10 -1949.650834 0.000130 FIRE: 15 16:42:10 -1949.650834 0.000096 FIRE: 16 16:42:10 -1949.650834 0.000063 FIRE: 17 16:42:10 -1949.650834 0.000054 FIRE: 18 16:42:10 -1949.650834 0.000044 FIRE: 19 16:42:10 -1949.650834 0.000062 FIRE: 20 16:42:10 -1949.650834 0.000087 Optimization terminated successfully. Current function value: 1.439166 Iterations: 211 Function evaluations: 478 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.439166215025807 Vacancy Formation Energy (unrelaxed): 1.5044166821760427 Unrelaxed Cell Volume: 7357.9834592678835 Relaxed Cell Volume: 7352.206493012579 Relaxation Volume: 5.776966255304615 Relaxed Cell Vector: [19.444906267214456, 4.833220118917784e-06, 19.444904261808265, 7.499383632848817e-07, 4.795488751849658e-06, 19.444906334454753] Unrelaxed Cell Vector: [19.44999985396862, 0.0, 19.44999985396862, 0.0, 0.0, 19.44999985396862] Relaxed Cell: [[1.94449063e+01 0.00000000e+00 0.00000000e+00] [4.83322012e-06 1.94449043e+01 0.00000000e+00] [7.49938363e-07 4.79548875e-06 1.94449063e+01]] Unrelaxed Cell: [[19.44999985 0. 0. ] [ 0. 19.44999985 0. ] [ 0. 0. 19.44999985]] Supercell Size: 6 Unrelaxed Cell: [[23.33999982 0. 0. ] [ 0. 23.33999982 0. ] [ 0. 0. 23.33999982]] Unrelaxed Cell Vector: [23.339999824762344, 0.0, 23.339999824762344, 0.0, 0.0, 23.339999824762344] Unrelaxed Cell Energy: -3378.240000126194 Energy of Unrelaxed Cell With Vacancy: -3378.240000126194 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:42:13 -3372.825583 0.172603 FIRE: 1 16:42:13 -3372.829995 0.164423 FIRE: 2 16:42:13 -3372.838073 0.148410 FIRE: 3 16:42:13 -3372.848464 0.125275 FIRE: 4 16:42:13 -3372.859464 0.096135 FIRE: 5 16:42:13 -3372.869347 0.062587 FIRE: 6 16:42:13 -3372.876733 0.031430 FIRE: 7 16:42:13 -3372.880964 0.024788 FIRE: 8 16:42:13 -3372.882380 0.038253 FIRE: 9 16:42:13 -3372.882517 0.037367 FIRE: 10 16:42:13 -3372.882781 0.035613 FIRE: 11 16:42:13 -3372.883156 0.033034 FIRE: 12 16:42:13 -3372.883619 0.029691 FIRE: 13 16:42:13 -3372.884139 0.025670 FIRE: 14 16:42:13 -3372.884687 0.021075 FIRE: 15 16:42:13 -3372.885231 0.016036 FIRE: 16 16:42:13 -3372.885796 0.010890 FIRE: 17 16:42:13 -3372.886342 0.008893 FIRE: 18 16:42:13 -3372.886824 0.006689 FIRE: 19 16:42:13 -3372.887210 0.010464 FIRE: 20 16:42:13 -3372.887503 0.016189 FIRE: 21 16:42:13 -3372.887745 0.019861 FIRE: 22 16:42:13 -3372.887995 0.020750 FIRE: 23 16:42:13 -3372.888284 0.018373 FIRE: 24 16:42:13 -3372.888580 0.012618 FIRE: 25 16:42:13 -3372.888778 0.004197 FIRE: 26 16:42:13 -3372.888754 0.005456 FIRE: 27 16:42:13 -3372.888768 0.005202 FIRE: 28 16:42:13 -3372.888794 0.004708 FIRE: 29 16:42:13 -3372.888828 0.004004 FIRE: 30 16:42:13 -3372.888867 0.003133 FIRE: 31 16:42:13 -3372.888906 0.002190 FIRE: 32 16:42:13 -3372.888941 0.001919 FIRE: 33 16:42:13 -3372.888970 0.001737 FIRE: 34 16:42:13 -3372.888994 0.002044 FIRE: 35 16:42:13 -3372.889012 0.002334 FIRE: 36 16:42:13 -3372.889025 0.002304 FIRE: 37 16:42:13 -3372.889036 0.001887 FIRE: 38 16:42:13 -3372.889042 0.001089 FIRE: 39 16:42:13 -3372.889043 0.001058 FIRE: 40 16:42:13 -3372.889045 0.000997 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.439357 Iterations: 242 Function evaluations: 484 Current VFE: 1.4393571017249087 Energy of Supercell: -3378.240000126194 Unrelaxed Cell Volume: 12714.595417614913 Current Relaxed Cell Volume: 12708.821311991336 Current Relaxation Volume: 5.77410562357727 Current Cell: [[2.33364644e+01 0.00000000e+00 0.00000000e+00] [7.29259926e-05 2.33364655e+01 0.00000000e+00] [8.52697419e-05 3.07286440e-05 2.33364685e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:42:16 -3372.890643 0.001630 FIRE: 1 16:42:16 -3372.890645 0.001484 FIRE: 2 16:42:16 -3372.890649 0.001205 FIRE: 3 16:42:16 -3372.890654 0.000820 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.439346 Iterations: 265 Function evaluations: 509 Current VFE: 1.4393458375843693 Energy of Supercell: -3378.240000126194 Unrelaxed Cell Volume: 12714.595417614913 Current Relaxed Cell Volume: 12708.818223821992 Current Relaxation Volume: 5.777193792921025 Current Cell: [[ 2.33364626e+01 0.00000000e+00 0.00000000e+00] [ 1.91048142e-06 2.33364641e+01 0.00000000e+00] [ 7.42994700e-07 -2.13473085e-07 2.33364660e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:42:20 -3372.890654 0.000818 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.439346 Iterations: 130 Function evaluations: 317 Step Time Energy fmax FIRE: 0 16:42:23 -3372.890654 0.000818 FIRE: 1 16:42:23 -3372.890655 0.000744 FIRE: 2 16:42:23 -3372.890657 0.000604 FIRE: 3 16:42:23 -3372.890660 0.000528 FIRE: 4 16:42:23 -3372.890662 0.000439 FIRE: 5 16:42:23 -3372.890664 0.000357 FIRE: 6 16:42:23 -3372.890665 0.000279 FIRE: 7 16:42:23 -3372.890666 0.000379 FIRE: 8 16:42:23 -3372.890666 0.000416 FIRE: 9 16:42:23 -3372.890667 0.000343 FIRE: 10 16:42:23 -3372.890667 0.000332 FIRE: 11 16:42:23 -3372.890667 0.000309 FIRE: 12 16:42:23 -3372.890667 0.000276 FIRE: 13 16:42:23 -3372.890667 0.000234 FIRE: 14 16:42:23 -3372.890667 0.000184 FIRE: 15 16:42:23 -3372.890667 0.000154 FIRE: 16 16:42:23 -3372.890668 0.000132 FIRE: 17 16:42:23 -3372.890668 0.000106 FIRE: 18 16:42:23 -3372.890668 0.000076 FIRE: 19 16:42:23 -3372.890668 0.000111 FIRE: 20 16:42:23 -3372.890668 0.000143 Optimization terminated successfully. Current function value: 1.439332 Iterations: 157 Function evaluations: 400 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.4393321990883123 Vacancy Formation Energy (unrelaxed): 1.5044166821703584 Unrelaxed Cell Volume: 12714.595417614913 Relaxed Cell Volume: 12708.818223821992 Relaxation Volume: 5.777193792921025 Relaxed Cell Vector: [23.33646294230128, 1.9856301106629645e-06, 23.33646551636258, 7.464605059590996e-07, -2.1415184087744736e-07, 23.336461672033458] Unrelaxed Cell Vector: [23.339999824762344, 0.0, 23.339999824762344, 0.0, 0.0, 23.339999824762344] Relaxed Cell: [[ 2.33364629e+01 0.00000000e+00 0.00000000e+00] [ 1.98563011e-06 2.33364655e+01 0.00000000e+00] [ 7.46460506e-07 -2.14151841e-07 2.33364617e+01]] Unrelaxed Cell: [[23.33999982 0. 0. ] [ 0. 23.33999982 0. ] [ 0. 0. 23.33999982]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5044166821903673, 1.5044166821760427, 1.5044166821703584] Formation Energy By Size: [1.438745797613933, 1.439166215025807, 1.4393321990883123] Relaxation Volume By Size: [5.77495935212437, 5.776966255304615, 5.777193792921025] [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: [1.50441668 1.50441668] Fitting Results: (array([1.50441668e+00, 1.87867482e-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: [1.4387458 1.43916622] Fitting Results: (array([ 1.43960731, -0.05513671]), 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: [5.77495935 5.77696626] Fitting Results: (array([ 5.77907186, -0.26320042]), 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: [1.50441668 1.50441668] Fitting Results: (array([1.50441668e+00, 1.68656916e-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: [1.43916622 1.4393322 ] Fitting Results: (array([ 1.4395602 , -0.04924802]), 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: [5.77696626 5.77719379] Fitting Results: (array([ 5.77750634, -0.06751116]), 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: [1.50441668 1.50441668 1.50441668] Fitting Results: (array([1.50441668e+00, 1.82974503e-09]), array([1.27884717e-25]), 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: [1.4387458 1.43916622 1.4393322 ] Fitting Results: (array([ 1.43958659, -0.05363923]), array([1.20284508e-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: [5.77495935 5.77696626 5.77719379] Fitting Results: (array([ 5.77838333, -0.21343704]), array([1.32833036e-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: [1.50441668 1.50441668 1.50441668] Fitting Results: (array([1.50441668e+00, 8.53805295e-10, 3.38811992e-09]), 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: [1.4387458 1.43916622 1.4393322 ] Fitting Results: (array([ 1.43952214, -0.02370841, -0.10390927]), 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: [5.77495935 5.77696626 5.77719379] Fitting Results: (array([ 5.77624149, 0.78120481, -3.45304708]), 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: [1.50441668 1.50441668 1.50441668] Fitting Results: (array([1.50441668e+00, 1.31463877e-09, 6.54925678e-09]), 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: [1.4387458 1.43916622 1.4393322 ] Fitting Results: (array([ 1.43953322, -0.03784158, -0.20085726]), 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: [5.77495935 5.77696626 5.77719379] Fitting Results: (array([ 5.77660986, 0.31154031, -6.67476137]), 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: [1.50441668 1.50441668 1.50441668] Fitting Results: (array([1.50441668e+00, 1.46601452e-09, 1.74627804e-08]), 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: [1.4387458 1.43916622 1.4393322 ] Fitting Results: (array([ 1.43954036, -0.04248408, -0.53556097]), 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: [5.77495935 5.77696626 5.77719379] Fitting Results: (array([ 5.77684718, 0.1572637 , -17.79742288]), 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: [[1.5044166821610125, 1.5044166821625506], [1.5044166821616893], [1.504416682163792], [1.5044166821634304], [1.5044166821631966]] Formation Energy Fits By Size: [[1.439607308703838, 1.4395601991741716], [1.4395865894137796], [1.4395221371700697], [1.439533222008047], [1.4395403635827322]] Relaxation Volume Fits By Size: [[5.779071858641261, 5.77750634459192], [5.778383328318232], [5.7762414921811915], [5.77660985649539], [5.776847180781667]] [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" 1.5044166821625506 "source-unit" "eV" "source-std-uncert-value" 1.3638496056955831e-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" 3.889999970793724 "source-unit" "angstrom" } "host-b" { "source-value" 3.889999970793724 "source-unit" "angstrom" } "host-c" { "source-value" 3.889999970793724 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9100000001503483 "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" 3.889999970793724 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.889999970793724 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.889999970793724 "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" [ "Pd" ] } } { "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" 1.4395601991741716 "source-unit" "eV" "source-std-uncert-value" 4.0431729259873734e-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" 3.889999970793724 "source-unit" "angstrom" } "host-b" { "source-value" 3.889999970793724 "source-unit" "angstrom" } "host-c" { "source-value" 3.889999970793724 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9100000001503483 "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" 3.889999970793724 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.889999970793724 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.889999970793724 "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" [ "Pd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.77750634459192 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0019089696144425489 } "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" 3.889999970793724 "source-unit" "angstrom" } "host-b" { "source-value" 3.889999970793724 "source-unit" "angstrom" } "host-c" { "source-value" 3.889999970793724 "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" [ "Pd" ] } } ]