element(s): ['Cr'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.487', '0.54017355', '0.40330575', '0.47422541', '0.13511037', '0.75753757', '0.046196819', '0.19868096', '0.25283166'] model name: Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Cr', 'Cr'] representative atom coordinates = [[0.40330575 0.40330575 0. ] [0.47422541 0.13511037 0. ] [0.75753757 0.04619682 0. ] [0.19868096 0.19868096 0.25283166]] spacegroup = 136 cell = [[10.487, 0, 0], [0, 10.487, 0], [0, 0, 5.6648]] ========================================= Step Time Energy fmax BFGS: 0 17:38:32 -60.621396 4.1379 BFGS: 1 17:38:32 -61.402506 4.1711 BFGS: 2 17:38:32 -62.192407 4.2025 BFGS: 3 17:38:32 -62.997437 4.2331 BFGS: 4 17:38:32 -63.824353 4.2616 BFGS: 5 17:38:32 -64.676895 4.2822 BFGS: 6 17:38:32 -65.552617 4.2892 BFGS: 7 17:38:32 -66.444672 4.2785 BFGS: 8 17:38:32 -67.344783 4.2499 BFGS: 9 17:38:32 -68.243987 4.2058 BFGS: 10 17:38:32 -69.136226 4.1486 BFGS: 11 17:38:32 -70.018001 4.0928 BFGS: 12 17:38:32 -70.888128 4.0827 BFGS: 13 17:38:32 -71.744453 4.0675 BFGS: 14 17:38:32 -72.574199 4.0472 BFGS: 15 17:38:32 -73.366246 4.0208 BFGS: 16 17:38:32 -74.112759 3.9902 BFGS: 17 17:38:32 -74.810637 3.9566 BFGS: 18 17:38:32 -75.461439 3.9226 BFGS: 19 17:38:32 -76.071282 3.8889 BFGS: 20 17:38:32 -76.649272 3.8554 BFGS: 21 17:38:32 -77.202404 3.8233 BFGS: 22 17:38:32 -77.735198 3.7902 BFGS: 23 17:38:32 -78.250912 3.7556 BFGS: 24 17:38:32 -78.752154 3.7225 BFGS: 25 17:38:32 -79.241058 3.6870 BFGS: 26 17:38:32 -79.719387 3.6531 BFGS: 27 17:38:32 -80.188559 3.6166 BFGS: 28 17:38:32 -80.649840 3.5810 BFGS: 29 17:38:32 -81.104236 3.5444 BFGS: 30 17:38:32 -81.552573 3.5080 BFGS: 31 17:38:32 -81.995610 3.4719 BFGS: 32 17:38:32 -82.433894 3.4363 BFGS: 33 17:38:32 -82.867909 3.4012 BFGS: 34 17:38:32 -83.298115 3.3685 BFGS: 35 17:38:32 -83.724722 3.3357 BFGS: 36 17:38:33 -84.147984 3.3046 BFGS: 37 17:38:33 -84.568131 3.2737 BFGS: 38 17:38:33 -84.985306 3.2443 BFGS: 39 17:38:33 -85.399525 3.2144 BFGS: 40 17:38:33 -85.810946 3.1857 BFGS: 41 17:38:33 -86.219554 3.1578 BFGS: 42 17:38:33 -86.625359 3.1301 BFGS: 43 17:38:33 -87.028353 3.1034 BFGS: 44 17:38:33 -87.428443 3.0765 BFGS: 45 17:38:33 -87.825702 3.0506 BFGS: 46 17:38:33 -88.220199 3.0246 BFGS: 47 17:38:33 -88.611956 2.9978 BFGS: 48 17:38:33 -89.000979 2.9684 BFGS: 49 17:38:33 -89.387365 2.9382 BFGS: 50 17:38:33 -89.771096 2.9073 BFGS: 51 17:38:33 -90.152163 2.8740 BFGS: 52 17:38:33 -90.530685 2.8405 BFGS: 53 17:38:33 -90.906580 2.8040 BFGS: 54 17:38:33 -91.279788 2.7668 BFGS: 55 17:38:33 -91.649941 2.7265 BFGS: 56 17:38:33 -92.016923 2.6850 BFGS: 57 17:38:33 -92.380500 2.6413 BFGS: 58 17:38:33 -92.740500 2.5962 BFGS: 59 17:38:33 -93.096756 2.5497 BFGS: 60 17:38:33 -93.449159 2.5019 BFGS: 61 17:38:33 -93.797636 2.4535 BFGS: 62 17:38:33 -94.142101 2.4029 BFGS: 63 17:38:33 -94.482581 2.3509 BFGS: 64 17:38:33 -94.819086 2.2988 BFGS: 65 17:38:33 -95.151493 2.2460 BFGS: 66 17:38:33 -95.479488 2.1915 BFGS: 67 17:38:33 -95.802650 2.1373 BFGS: 68 17:38:33 -96.120427 2.0815 BFGS: 69 17:38:33 -96.432327 2.0267 BFGS: 70 17:38:33 -96.737662 1.9698 BFGS: 71 17:38:33 -97.035950 1.9130 BFGS: 72 17:38:33 -97.326588 1.8557 BFGS: 73 17:38:33 -97.609123 1.7991 BFGS: 74 17:38:34 -97.883113 1.7416 BFGS: 75 17:38:34 -98.148672 1.6869 BFGS: 76 17:38:34 -98.405772 1.6291 BFGS: 77 17:38:34 -98.654611 1.5715 BFGS: 78 17:38:34 -98.895088 1.5115 BFGS: 79 17:38:34 -99.127292 1.4482 BFGS: 80 17:38:34 -99.351284 1.3835 BFGS: 81 17:38:34 -99.567033 1.3171 BFGS: 82 17:38:34 -99.774567 1.2473 BFGS: 83 17:38:34 -99.973930 1.1749 BFGS: 84 17:38:34 -100.164961 1.0990 BFGS: 85 17:38:34 -100.347451 1.0173 BFGS: 86 17:38:34 -100.521294 0.9335 BFGS: 87 17:38:34 -100.686341 0.8457 BFGS: 88 17:38:34 -100.842664 0.7706 BFGS: 89 17:38:34 -100.990351 0.7397 BFGS: 90 17:38:34 -101.129440 0.7090 BFGS: 91 17:38:34 -101.260096 0.6783 BFGS: 92 17:38:34 -101.382418 0.6472 BFGS: 93 17:38:34 -101.496500 0.6165 BFGS: 94 17:38:34 -101.602480 0.5859 BFGS: 95 17:38:34 -101.700582 0.5543 BFGS: 96 17:38:34 -101.790940 0.5224 BFGS: 97 17:38:34 -101.873805 0.4894 BFGS: 98 17:38:34 -101.948736 0.4476 BFGS: 99 17:38:34 -102.011451 0.3992 BFGS: 100 17:38:34 -102.060475 0.4722 BFGS: 101 17:38:34 -102.095119 0.5675 BFGS: 102 17:38:34 -102.117559 0.6123 BFGS: 103 17:38:34 -102.147527 0.5838 BFGS: 104 17:38:34 -102.193252 0.4760 BFGS: 105 17:38:34 -102.225314 0.3670 BFGS: 106 17:38:34 -102.249841 0.2576 BFGS: 107 17:38:34 -102.268151 0.2109 BFGS: 108 17:38:34 -102.281151 0.2081 BFGS: 109 17:38:34 -102.290368 0.1894 BFGS: 110 17:38:34 -102.296610 0.1651 BFGS: 111 17:38:34 -102.307120 0.1489 BFGS: 112 17:38:34 -102.315531 0.1542 BFGS: 113 17:38:34 -102.323745 0.1612 BFGS: 114 17:38:34 -102.331753 0.1449 BFGS: 115 17:38:34 -102.339635 0.1061 BFGS: 116 17:38:34 -102.344407 0.0890 BFGS: 117 17:38:34 -102.346309 0.0699 BFGS: 118 17:38:34 -102.347358 0.0616 BFGS: 119 17:38:35 -102.348508 0.0640 BFGS: 120 17:38:35 -102.349496 0.0510 BFGS: 121 17:38:35 -102.350205 0.0328 BFGS: 122 17:38:35 -102.350607 0.0318 BFGS: 123 17:38:35 -102.350854 0.0284 BFGS: 124 17:38:35 -102.350995 0.0249 BFGS: 125 17:38:35 -102.351134 0.0297 BFGS: 126 17:38:35 -102.351289 0.0319 BFGS: 127 17:38:35 -102.351480 0.0287 BFGS: 128 17:38:35 -102.351660 0.0259 BFGS: 129 17:38:35 -102.351787 0.0254 BFGS: 130 17:38:35 -102.351864 0.0212 BFGS: 131 17:38:35 -102.351961 0.0132 BFGS: 132 17:38:35 -102.352042 0.0076 BFGS: 133 17:38:35 -102.352079 0.0071 BFGS: 134 17:38:35 -102.352092 0.0045 BFGS: 135 17:38:35 -102.352095 0.0019 BFGS: 136 17:38:35 -102.352096 0.0006 BFGS: 137 17:38:35 -102.352096 0.0001 BFGS: 138 17:38:35 -102.352096 0.0000 BFGS: 139 17:38:35 -102.352096 0.0000 BFGS: 140 17:38:35 -102.352096 0.0000 BFGS: 141 17:38:35 -102.352096 0.0000 BFGS: 142 17:38:35 -102.352096 0.0000 Minimization converged after 142 steps. Maximum force component: 2.350913096138552e-09 eV/Angstrom Maximum stress component: 3.021397043627213e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[3.99785247e-01 3.99785247e-01 0.00000000e+00] [6.00214753e-01 6.00214753e-01 1.76637759e-32] [1.00214753e-01 8.99785247e-01 5.00000000e-01] [8.99785247e-01 1.00214753e-01 5.00000000e-01] [4.68633433e-01 1.29794563e-01 5.56081832e-33] [5.31366567e-01 8.70205437e-01 3.92528352e-33] [3.70205437e-01 9.68633433e-01 5.00000000e-01] [6.29794563e-01 3.13665672e-02 5.00000000e-01] [3.13665672e-02 6.29794563e-01 5.00000000e-01] [9.68633433e-01 3.70205437e-01 5.00000000e-01] [1.29794563e-01 4.68633433e-01 0.00000000e+00] [8.70205437e-01 5.31366567e-01 1.50469202e-32] [7.55008387e-01 5.46915393e-02 0.00000000e+00] [2.44991613e-01 9.45308461e-01 0.00000000e+00] [4.45308461e-01 2.55008387e-01 5.00000000e-01] [5.54691539e-01 7.44991613e-01 5.00000000e-01] [7.44991613e-01 5.54691539e-01 5.00000000e-01] [2.55008387e-01 4.45308461e-01 5.00000000e-01] [5.46915393e-02 7.55008387e-01 0.00000000e+00] [9.45308461e-01 2.44991613e-01 3.27106960e-33] [1.87973659e-01 1.87973659e-01 2.53913904e-01] [8.12026341e-01 8.12026341e-01 2.53913904e-01] [3.12026341e-01 6.87973659e-01 7.53913904e-01] [6.87973659e-01 3.12026341e-01 7.53913904e-01] [3.12026341e-01 6.87973659e-01 2.46086096e-01] [6.87973659e-01 3.12026341e-01 2.46086096e-01] [1.87973659e-01 1.87973659e-01 7.46086096e-01] [8.12026341e-01 8.12026341e-01 7.46086096e-01]] cellpar = Cell([[8.797731927736592, 1.9456675882153787e-35, 7.958576334278813e-33], [8.032827988288892e-37, 8.797731927736619, 3.420516542876701e-17], [5.7174277985659693e-33, 1.8763988735650958e-17, 4.710214525777758]]) forces = [[ 1.07036579e-09 1.07036579e-09 4.16153154e-27] [-1.07036579e-09 -1.07036579e-09 -4.16153154e-27] [-1.07036579e-09 1.07036579e-09 4.16153154e-27] [ 1.07036579e-09 -1.07036579e-09 -4.16152428e-27] [-1.35909257e-09 1.79842406e-09 6.99195543e-27] [ 1.35909257e-09 -1.79842406e-09 -6.99218766e-27] [-1.79842406e-09 -1.35909257e-09 -5.28385537e-27] [ 1.79842406e-09 1.35909257e-09 5.28414566e-27] [ 1.35909257e-09 1.79842406e-09 6.99230378e-27] [-1.35909257e-09 -1.79842406e-09 -6.99207154e-27] [ 1.79842406e-09 -1.35909257e-09 -5.28408760e-27] [-1.79842406e-09 1.35909257e-09 5.28385537e-27] [ 9.11880408e-10 1.31838454e-10 5.12581671e-28] [-9.11880408e-10 -1.31838454e-10 -5.12581671e-28] [-1.31838454e-10 9.11880408e-10 3.54534788e-27] [ 1.31838454e-10 -9.11880408e-10 -3.54513016e-27] [-9.11880408e-10 1.31838454e-10 5.12581671e-28] [ 9.11880408e-10 -1.31838454e-10 -5.12596185e-28] [ 1.31838454e-10 9.11880408e-10 3.54546399e-27] [-1.31838454e-10 -9.11880408e-10 -3.54534788e-27] [-4.29711043e-10 -4.29711043e-10 2.35091310e-09] [ 4.29711043e-10 4.29711043e-10 2.35091310e-09] [ 4.29711043e-10 -4.29711043e-10 2.35091310e-09] [-4.29711043e-10 4.29711043e-10 2.35091310e-09] [ 4.29711043e-10 -4.29711043e-10 -2.35091310e-09] [-4.29711043e-10 4.29711043e-10 -2.35091310e-09] [-4.29711043e-10 -4.29711043e-10 -2.35091310e-09] [ 4.29711043e-10 4.29711043e-10 -2.35091310e-09]] stress = [ 3.02139704e-11 3.02139704e-11 -2.41666477e-11 -2.53556626e-28 -4.50832616e-44 3.53948277e-61] energy per atom = -3.6158785962871964 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0