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: Ag fcc EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 [4.089642524719239] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.3585701 0. 0. ] [ 0. 16.3585701 0. ] [ 0. 0. 16.3585701]] Unrelaxed Cell Vector: [16.358570098876957, 0.0, 16.358570098876957, 0.0, 0.0, 16.358570098876957] Unrelaxed Cell Energy: -729.5999148967197 Energy of Unrelaxed Cell With Vacancy: -729.5999148967197 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:14:53 -725.592160 0.193318 FIRE: 1 16:14:53 -725.596662 0.183780 FIRE: 2 16:14:53 -725.604821 0.165164 FIRE: 3 16:14:53 -725.615134 0.138401 FIRE: 4 16:14:53 -725.625766 0.104909 FIRE: 5 16:14:53 -725.634962 0.066682 FIRE: 6 16:14:53 -725.641470 0.038948 FIRE: 7 16:14:53 -725.644907 0.036063 FIRE: 8 16:14:53 -725.645853 0.044462 FIRE: 9 16:14:53 -725.646024 0.043380 FIRE: 10 16:14:53 -725.646352 0.041240 FIRE: 11 16:14:53 -725.646812 0.038094 FIRE: 12 16:14:53 -725.647370 0.034018 FIRE: 13 16:14:53 -725.647983 0.029114 FIRE: 14 16:14:53 -725.648607 0.023511 FIRE: 15 16:14:53 -725.649200 0.017364 FIRE: 16 16:14:53 -725.649775 0.011477 FIRE: 17 16:14:53 -725.650273 0.009601 FIRE: 18 16:14:53 -725.650637 0.009209 FIRE: 19 16:14:53 -725.650845 0.014346 FIRE: 20 16:14:53 -725.650934 0.020609 FIRE: 21 16:14:53 -725.650950 0.020340 FIRE: 22 16:14:53 -725.650980 0.019807 FIRE: 23 16:14:53 -725.651023 0.019017 FIRE: 24 16:14:53 -725.651077 0.017983 FIRE: 25 16:14:53 -725.651138 0.016722 FIRE: 26 16:14:53 -725.651205 0.015252 FIRE: 27 16:14:53 -725.651274 0.013600 FIRE: 28 16:14:53 -725.651348 0.011595 FIRE: 29 16:14:53 -725.651423 0.009217 FIRE: 30 16:14:53 -725.651494 0.006477 FIRE: 31 16:14:53 -725.651555 0.003452 FIRE: 32 16:14:53 -725.651602 0.004133 FIRE: 33 16:14:53 -725.651635 0.004862 FIRE: 34 16:14:53 -725.651662 0.005124 FIRE: 35 16:14:54 -725.651691 0.006509 FIRE: 36 16:14:54 -725.651726 0.006985 FIRE: 37 16:14:54 -725.651762 0.006206 FIRE: 38 16:14:54 -725.651782 0.004138 FIRE: 39 16:14:54 -725.651783 0.004042 FIRE: 40 16:14:54 -725.651785 0.003853 FIRE: 41 16:14:54 -725.651789 0.003576 FIRE: 42 16:14:54 -725.651793 0.003216 FIRE: 43 16:14:54 -725.651797 0.002784 FIRE: 44 16:14:54 -725.651802 0.002291 FIRE: 45 16:14:54 -725.651805 0.001749 FIRE: 46 16:14:54 -725.651808 0.001114 FIRE: 47 16:14:54 -725.651810 0.000441 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.095696 Iterations: 260 Function evaluations: 504 Current VFE: 1.0956955392572354 Energy of Supercell: -729.5999148967197 Unrelaxed Cell Volume: 4377.599418956022 Current Relaxed Cell Volume: 4371.898715508715 Current Relaxation Volume: 5.700703447307205 Current Cell: [[ 1.63514666e+01 0.00000000e+00 0.00000000e+00] [-7.79931387e-07 1.63514656e+01 0.00000000e+00] [ 6.50339805e-05 6.54164656e-05 1.63514660e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:15:05 -725.654220 0.000754 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.095696 Iterations: 194 Function evaluations: 399 Step Time Energy fmax FIRE: 0 16:15:14 -725.654220 0.000753 FIRE: 1 16:15:14 -725.654220 0.000710 FIRE: 2 16:15:14 -725.654221 0.000626 FIRE: 3 16:15:14 -725.654221 0.000510 FIRE: 4 16:15:14 -725.654222 0.000370 FIRE: 5 16:15:14 -725.654222 0.000304 FIRE: 6 16:15:14 -725.654223 0.000310 FIRE: 7 16:15:14 -725.654223 0.000445 FIRE: 8 16:15:14 -725.654223 0.000513 FIRE: 9 16:15:14 -725.654223 0.000489 FIRE: 10 16:15:15 -725.654224 0.000358 FIRE: 11 16:15:15 -725.654224 0.000123 FIRE: 12 16:15:15 -725.654224 0.000118 FIRE: 13 16:15:15 -725.654224 0.000109 FIRE: 14 16:15:15 -725.654224 0.000096 FIRE: 15 16:15:15 -725.654224 0.000079 FIRE: 16 16:15:15 -725.654224 0.000065 FIRE: 17 16:15:15 -725.654224 0.000053 FIRE: 18 16:15:15 -725.654224 0.000042 FIRE: 19 16:15:15 -725.654224 0.000036 FIRE: 20 16:15:15 -725.654224 0.000037 Optimization terminated successfully. Current function value: 1.095691 Iterations: 261 Function evaluations: 558 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.0956914973132825 Vacancy Formation Energy (unrelaxed): 1.15775518808573 Unrelaxed Cell Volume: 4377.599418956022 Relaxed Cell Volume: 4371.898715508715 Relaxation Volume: 5.700703447307205 Relaxed Cell Vector: [16.35146286278978, -1.6024521846405478e-06, 16.351463605089236, 9.095253146620347e-07, -8.641145797187625e-07, 16.351463834697704] Unrelaxed Cell Vector: [16.358570098876957, 0.0, 16.358570098876957, 0.0, 0.0, 16.358570098876957] Relaxed Cell: [[ 1.63514629e+01 0.00000000e+00 0.00000000e+00] [-1.60245218e-06 1.63514636e+01 0.00000000e+00] [ 9.09525315e-07 -8.64114580e-07 1.63514638e+01]] Unrelaxed Cell: [[16.3585701 0. 0. ] [ 0. 16.3585701 0. ] [ 0. 0. 16.3585701]] Supercell Size: 5 Unrelaxed Cell: [[20.44821262 0. 0. ] [ 0. 20.44821262 0. ] [ 0. 0. 20.44821262]] Unrelaxed Cell Vector: [20.448212623596195, 0.0, 20.448212623596195, 0.0, 0.0, 20.448212623596195] Unrelaxed Cell Energy: -1424.999833783747 Energy of Unrelaxed Cell With Vacancy: -1424.999833783747 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:15:27 -1420.992079 0.193318 FIRE: 1 16:15:27 -1420.996581 0.183780 FIRE: 2 16:15:27 -1421.004740 0.165165 FIRE: 3 16:15:27 -1421.015053 0.138402 FIRE: 4 16:15:27 -1421.025686 0.104911 FIRE: 5 16:15:27 -1421.034884 0.066686 FIRE: 6 16:15:27 -1421.041396 0.038970 FIRE: 7 16:15:27 -1421.044842 0.036105 FIRE: 8 16:15:27 -1421.045807 0.044453 FIRE: 9 16:15:27 -1421.045979 0.043370 FIRE: 10 16:15:27 -1421.046310 0.041230 FIRE: 11 16:15:27 -1421.046775 0.038082 FIRE: 12 16:15:27 -1421.047339 0.034004 FIRE: 13 16:15:27 -1421.047960 0.029099 FIRE: 14 16:15:27 -1421.048594 0.023495 FIRE: 15 16:15:27 -1421.049200 0.017351 FIRE: 16 16:15:27 -1421.049793 0.011662 FIRE: 17 16:15:27 -1421.050317 0.009719 FIRE: 18 16:15:27 -1421.050719 0.009377 FIRE: 19 16:15:27 -1421.050983 0.014333 FIRE: 20 16:15:27 -1421.051150 0.020687 FIRE: 21 16:15:27 -1421.051303 0.024511 FIRE: 22 16:15:27 -1421.051517 0.025056 FIRE: 23 16:15:27 -1421.051818 0.021790 FIRE: 24 16:15:27 -1421.052136 0.014591 FIRE: 25 16:15:27 -1421.052330 0.005177 FIRE: 26 16:15:27 -1421.052286 0.007130 FIRE: 27 16:15:27 -1421.052308 0.006780 FIRE: 28 16:15:27 -1421.052349 0.006103 FIRE: 29 16:15:27 -1421.052401 0.005136 FIRE: 30 16:15:27 -1421.052457 0.003943 FIRE: 31 16:15:27 -1421.052509 0.003350 FIRE: 32 16:15:27 -1421.052551 0.002715 FIRE: 33 16:15:27 -1421.052580 0.002432 FIRE: 34 16:15:27 -1421.052600 0.003081 FIRE: 35 16:15:27 -1421.052613 0.003498 FIRE: 36 16:15:28 -1421.052622 0.003513 FIRE: 37 16:15:28 -1421.052632 0.002903 FIRE: 38 16:15:28 -1421.052639 0.001916 FIRE: 39 16:15:28 -1421.052640 0.001878 FIRE: 40 16:15:28 -1421.052643 0.001801 FIRE: 41 16:15:28 -1421.052646 0.001689 FIRE: 42 16:15:28 -1421.052650 0.001544 FIRE: 43 16:15:28 -1421.052654 0.001369 FIRE: 44 16:15:28 -1421.052659 0.001168 FIRE: 45 16:15:28 -1421.052662 0.000948 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.095940 Iterations: 318 Function evaluations: 602 Current VFE: 1.095939780235767 Energy of Supercell: -1424.999833783747 Unrelaxed Cell Volume: 8549.998865148487 Current Relaxed Cell Volume: 8544.301588749284 Current Relaxation Volume: 5.697276399203474 Current Cell: [[2.04436714e+01 0.00000000e+00 0.00000000e+00] [5.07955235e-05 2.04436691e+01 0.00000000e+00] [2.63774134e-05 5.30614827e-05 2.04436688e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:15:43 -1421.053894 0.000951 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.095940 Iterations: 310 Function evaluations: 570 Step Time Energy fmax FIRE: 0 16:15:58 -1421.053894 0.000951 FIRE: 1 16:15:58 -1421.053895 0.000913 FIRE: 2 16:15:58 -1421.053896 0.000837 FIRE: 3 16:15:58 -1421.053898 0.000729 FIRE: 4 16:15:58 -1421.053899 0.000594 FIRE: 5 16:15:58 -1421.053901 0.000440 FIRE: 6 16:15:58 -1421.053902 0.000310 FIRE: 7 16:15:58 -1421.053902 0.000260 FIRE: 8 16:15:58 -1421.053903 0.000278 FIRE: 9 16:15:58 -1421.053903 0.000247 FIRE: 10 16:15:58 -1421.053903 0.000241 FIRE: 11 16:15:58 -1421.053903 0.000233 FIRE: 12 16:15:58 -1421.053903 0.000222 FIRE: 13 16:15:58 -1421.053903 0.000208 FIRE: 14 16:15:58 -1421.053903 0.000190 FIRE: 15 16:15:59 -1421.053904 0.000171 FIRE: 16 16:15:59 -1421.053904 0.000149 FIRE: 17 16:15:59 -1421.053904 0.000124 FIRE: 18 16:15:59 -1421.053904 0.000096 FIRE: 19 16:15:59 -1421.053904 0.000094 FIRE: 20 16:15:59 -1421.053904 0.000130 Optimization terminated successfully. Current function value: 1.095930 Iterations: 287 Function evaluations: 607 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.0959301683787999 Vacancy Formation Energy (unrelaxed): 1.1577551880855026 Unrelaxed Cell Volume: 8549.998865148487 Relaxed Cell Volume: 8544.301588749284 Relaxation Volume: 5.697276399203474 Relaxed Cell Vector: [20.4436684097421, 4.6378604201061596e-07, 20.44366916316681, 5.21004413876637e-07, -6.964533699307523e-07, 20.443669305729735] Unrelaxed Cell Vector: [20.448212623596195, 0.0, 20.448212623596195, 0.0, 0.0, 20.448212623596195] Relaxed Cell: [[ 2.04436684e+01 0.00000000e+00 0.00000000e+00] [ 4.63786042e-07 2.04436692e+01 0.00000000e+00] [ 5.21004414e-07 -6.96453370e-07 2.04436693e+01]] Unrelaxed Cell: [[20.44821262 0. 0. ] [ 0. 20.44821262 0. ] [ 0. 0. 20.44821262]] Supercell Size: 6 Unrelaxed Cell: [[24.53785515 0. 0. ] [ 0. 24.53785515 0. ] [ 0. 0. 24.53785515]] Unrelaxed Cell Vector: [24.537855148315437, 0.0, 24.537855148315437, 0.0, 0.0, 24.537855148315437] Unrelaxed Cell Energy: -2462.3997127771727 Energy of Unrelaxed Cell With Vacancy: -2462.3997127771727 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:16:15 -2458.391958 0.193318 FIRE: 1 16:16:15 -2458.396460 0.183780 FIRE: 2 16:16:15 -2458.404619 0.165165 FIRE: 3 16:16:15 -2458.414932 0.138402 FIRE: 4 16:16:15 -2458.425565 0.104911 FIRE: 5 16:16:15 -2458.434763 0.066686 FIRE: 6 16:16:15 -2458.441275 0.038970 FIRE: 7 16:16:15 -2458.444722 0.036106 FIRE: 8 16:16:15 -2458.445687 0.044453 FIRE: 9 16:16:15 -2458.445860 0.043370 FIRE: 10 16:16:15 -2458.446191 0.041229 FIRE: 11 16:16:15 -2458.446656 0.038082 FIRE: 12 16:16:15 -2458.447220 0.034004 FIRE: 13 16:16:15 -2458.447842 0.029099 FIRE: 14 16:16:15 -2458.448477 0.023495 FIRE: 15 16:16:15 -2458.449084 0.017351 FIRE: 16 16:16:15 -2458.449678 0.011669 FIRE: 17 16:16:15 -2458.450204 0.009726 FIRE: 18 16:16:15 -2458.450611 0.009387 FIRE: 19 16:16:15 -2458.450881 0.014328 FIRE: 20 16:16:15 -2458.451059 0.020693 FIRE: 21 16:16:15 -2458.451227 0.024538 FIRE: 22 16:16:15 -2458.451466 0.025110 FIRE: 23 16:16:15 -2458.451802 0.021872 FIRE: 24 16:16:15 -2458.452173 0.014698 FIRE: 25 16:16:15 -2458.452438 0.004987 FIRE: 26 16:16:15 -2458.452484 0.006994 FIRE: 27 16:16:15 -2458.452507 0.006647 FIRE: 28 16:16:15 -2458.452550 0.005974 FIRE: 29 16:16:16 -2458.452606 0.005014 FIRE: 30 16:16:16 -2458.452667 0.003829 FIRE: 31 16:16:16 -2458.452724 0.002887 FIRE: 32 16:16:16 -2458.452773 0.002243 FIRE: 33 16:16:16 -2458.452810 0.002219 FIRE: 34 16:16:16 -2458.452838 0.002859 FIRE: 35 16:16:16 -2458.452860 0.003348 FIRE: 36 16:16:16 -2458.452881 0.003363 FIRE: 37 16:16:16 -2458.452901 0.002733 FIRE: 38 16:16:16 -2458.452917 0.001451 FIRE: 39 16:16:16 -2458.452919 0.001369 FIRE: 40 16:16:16 -2458.452920 0.001346 FIRE: 41 16:16:16 -2458.452922 0.001301 FIRE: 42 16:16:16 -2458.452924 0.001235 FIRE: 43 16:16:16 -2458.452928 0.001148 FIRE: 44 16:16:16 -2458.452931 0.001042 FIRE: 45 16:16:16 -2458.452934 0.000919 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.096066 Iterations: 258 Function evaluations: 515 Current VFE: 1.0960656173278949 Energy of Supercell: -2462.3997127771727 Unrelaxed Cell Volume: 14774.398038976571 Current Relaxed Cell Volume: 14768.70134640091 Current Relaxation Volume: 5.696692575660563 Current Cell: [[2.45347003e+01 0.00000000e+00 0.00000000e+00] [4.83113445e-05 2.45347007e+01 0.00000000e+00] [7.43144948e-05 3.69043482e-05 2.45347019e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:16:32 -2458.453647 0.000909 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.096066 Iterations: 256 Function evaluations: 509 Step Time Energy fmax FIRE: 0 16:16:48 -2458.453648 0.000908 FIRE: 1 16:16:48 -2458.453648 0.000877 FIRE: 2 16:16:48 -2458.453650 0.000815 FIRE: 3 16:16:48 -2458.453651 0.000725 FIRE: 4 16:16:48 -2458.453654 0.000613 FIRE: 5 16:16:48 -2458.453656 0.000483 FIRE: 6 16:16:48 -2458.453657 0.000417 FIRE: 7 16:16:48 -2458.453659 0.000399 FIRE: 8 16:16:48 -2458.453660 0.000348 FIRE: 9 16:16:48 -2458.453661 0.000249 FIRE: 10 16:16:48 -2458.453661 0.000199 FIRE: 11 16:16:48 -2458.453661 0.000196 FIRE: 12 16:16:48 -2458.453661 0.000191 FIRE: 13 16:16:48 -2458.453661 0.000182 FIRE: 14 16:16:48 -2458.453661 0.000171 FIRE: 15 16:16:48 -2458.453661 0.000158 FIRE: 16 16:16:48 -2458.453661 0.000142 FIRE: 17 16:16:48 -2458.453662 0.000125 FIRE: 18 16:16:48 -2458.453662 0.000105 FIRE: 19 16:16:48 -2458.453662 0.000082 FIRE: 20 16:16:48 -2458.453662 0.000080 Optimization terminated successfully. Current function value: 1.096051 Iterations: 283 Function evaluations: 578 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.0960512021324575 Vacancy Formation Energy (unrelaxed): 1.1577551880754982 Unrelaxed Cell Volume: 14774.398038976571 Relaxed Cell Volume: 14768.70134640091 Relaxation Volume: 5.696692575660563 Relaxed Cell Vector: [24.534702569544102, -2.9828487255708867e-06, 24.53469960733792, 3.611385862047171e-07, 1.2671652423771141e-06, 24.534700832456384] Unrelaxed Cell Vector: [24.537855148315437, 0.0, 24.537855148315437, 0.0, 0.0, 24.537855148315437] Relaxed Cell: [[ 2.45347026e+01 0.00000000e+00 0.00000000e+00] [-2.98284873e-06 2.45346996e+01 0.00000000e+00] [ 3.61138586e-07 1.26716524e-06 2.45347008e+01]] Unrelaxed Cell: [[24.53785515 0. 0. ] [ 0. 24.53785515 0. ] [ 0. 0. 24.53785515]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.15775518808573, 1.1577551880855026, 1.1577551880754982] Formation Energy By Size: [1.0956914973132825, 1.0959301683787999, 1.0960512021324575] Relaxation Volume By Size: [5.700703447307205, 5.697276399203474, 5.696692575660563] [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: [1.15775519 1.15775519] Fitting Results: (array([1.15775519e+00, 2.98163061e-11]), 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: [1.0956915 1.09593017] Fitting Results: (array([ 1.09618058, -0.03130112]), 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: [5.70070345 5.6972764 ] Fitting Results: (array([5.69368081, 0.44944893]), 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: [1.15775519 1.15775519] Fitting Results: (array([1.15775519e+00, 2.96831328e-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: [1.09593017 1.0960512 ] Fitting Results: (array([ 1.09621746, -0.03591111]), 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: [5.6972764 5.69669258] Fitting Results: (array([5.69589062, 0.17322237]), 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: [1.15775519 1.15775519 1.15775519] Fitting Results: (array([1.15775519e+00, 7.77091218e-10]), array([2.99522267e-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: [1.0956915 1.09593017 1.0960512 ] Fitting Results: (array([ 1.0961968 , -0.03247343]), array([7.37177671e-11]), 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: [5.70070345 5.6972764 5.69669258] Fitting Results: (array([5.69465271, 0.37920509]), array([2.64668959e-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: [1.15775519 1.15775519 1.15775519] Fitting Results: (array([ 1.15775519e+00, 1.57128825e-08, -5.18518203e-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: [1.0956915 1.09593017 1.0960512 ] Fitting Results: (array([ 1.09624725, -0.05590492, 0.08134588]), 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: [5.70070345 5.6972764 5.69669258] Fitting Results: (array([ 5.69767603, -1.02478869, 4.87417317]), 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: [1.15775519 1.15775519 1.15775519] Fitting Results: (array([ 1.15775519e+00, 8.66028267e-09, -1.00229889e-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: [1.0956915 1.09593017 1.0960512 ] Fitting Results: (array([ 1.09623858, -0.0448407 , 0.15724208]), 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: [5.70070345 5.6972764 5.69669258] Fitting Results: (array([ 5.69715606, -0.36183043, 9.4218069 ]), 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: [1.15775519 1.15775519 1.15775519] Fitting Results: (array([ 1.15775519e+00, 6.34362645e-09, -2.67250562e-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: [1.0956915 1.09593017 1.0960512 ] Fitting Results: (array([ 1.09623299, -0.04120629, 0.41926649]), 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: [5.70070345 5.6972764 5.69669258] Fitting Results: (array([ 5.69682107, -0.14406018, 25.12207888]), 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: [[1.1577551880852635, 1.1577551880617563], [1.1577551880749244], [1.157755188042763], [1.1577551880482944], [1.157755188051858]] Formation Energy Fits By Size: [[1.0961805773655717, 1.0962174572885812], [1.0961967975619433], [1.096247254312469], [1.096238576493479], [1.0962329856772157]] Relaxation Volume Fits By Size: [[5.6936808077503755, 5.695890620244478], [5.694652707626356], [5.697676031663553], [5.697156064395144], [5.696821067610412]] [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" 1.1577551880617563 "source-unit" "eV" "source-std-uncert-value" 1.4415195437335349e-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" 4.089642524719239 "source-unit" "angstrom" } "host-b" { "source-value" 4.089642524719239 "source-unit" "angstrom" } "host-c" { "source-value" 4.089642524719239 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.849999667564385 "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" 4.089642524719239 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.089642524719239 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.089642524719239 "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" [ "Ag" ] } } { "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" 1.0962174572885812 "source-unit" "eV" "source-std-uncert-value" 3.3100762711278675e-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" 4.089642524719239 "source-unit" "angstrom" } "host-b" { "source-value" 4.089642524719239 "source-unit" "angstrom" } "host-c" { "source-value" 4.089642524719239 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.849999667564385 "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" 4.089642524719239 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.089642524719239 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.089642524719239 "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" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.695890620244478 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0017857066819289477 } "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" 4.089642524719239 "source-unit" "angstrom" } "host-b" { "source-value" 4.089642524719239 "source-unit" "angstrom" } "host-c" { "source-value" 4.089642524719239 "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" [ "Ag" ] } } ]