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 10:53:56 -60.621396 4.137886 BFGS: 1 10:53:56 -61.402506 4.171125 BFGS: 2 10:53:57 -62.192407 4.202479 BFGS: 3 10:53:57 -62.997437 4.233129 BFGS: 4 10:53:58 -63.824353 4.261603 BFGS: 5 10:53:58 -64.676895 4.282227 BFGS: 6 10:53:58 -65.552617 4.289201 BFGS: 7 10:53:59 -66.444672 4.278512 BFGS: 8 10:53:59 -67.344783 4.249890 BFGS: 9 10:54:00 -68.243987 4.205802 BFGS: 10 10:54:00 -69.136226 4.148646 BFGS: 11 10:54:01 -70.018001 4.092805 BFGS: 12 10:54:01 -70.888128 4.082669 BFGS: 13 10:54:02 -71.744453 4.067474 BFGS: 14 10:54:02 -72.574199 4.047221 BFGS: 15 10:54:03 -73.366246 4.020793 BFGS: 16 10:54:03 -74.112759 3.990162 BFGS: 17 10:54:04 -74.810637 3.956621 BFGS: 18 10:54:04 -75.461439 3.922641 BFGS: 19 10:54:05 -76.071282 3.888865 BFGS: 20 10:54:05 -76.649272 3.855364 BFGS: 21 10:54:05 -77.202404 3.823332 BFGS: 22 10:54:06 -77.735198 3.790169 BFGS: 23 10:54:06 -78.250912 3.755649 BFGS: 24 10:54:07 -78.752154 3.722478 BFGS: 25 10:54:07 -79.241058 3.687001 BFGS: 26 10:54:08 -79.719387 3.653061 BFGS: 27 10:54:08 -80.188559 3.616628 BFGS: 28 10:54:09 -80.649840 3.581021 BFGS: 29 10:54:09 -81.104236 3.544363 BFGS: 30 10:54:10 -81.552573 3.508043 BFGS: 31 10:54:10 -81.995610 3.471909 BFGS: 32 10:54:11 -82.433894 3.436278 BFGS: 33 10:54:11 -82.867909 3.401163 BFGS: 34 10:54:11 -83.298115 3.368506 BFGS: 35 10:54:12 -83.724722 3.335720 BFGS: 36 10:54:12 -84.147984 3.304599 BFGS: 37 10:54:12 -84.568131 3.273681 BFGS: 38 10:54:13 -84.985306 3.244255 BFGS: 39 10:54:13 -85.399525 3.214442 BFGS: 40 10:54:13 -85.810946 3.185693 BFGS: 41 10:54:14 -86.219554 3.157799 BFGS: 42 10:54:14 -86.625359 3.130059 BFGS: 43 10:54:15 -87.028353 3.103422 BFGS: 44 10:54:15 -87.428443 3.076483 BFGS: 45 10:54:16 -87.825702 3.050648 BFGS: 46 10:54:16 -88.220199 3.024560 BFGS: 47 10:54:17 -88.611956 2.997841 BFGS: 48 10:54:18 -89.000979 2.968418 BFGS: 49 10:54:18 -89.387365 2.938214 BFGS: 50 10:54:18 -89.771096 2.907298 BFGS: 51 10:54:19 -90.152163 2.873958 BFGS: 52 10:54:19 -90.530685 2.840541 BFGS: 53 10:54:20 -90.906580 2.804025 BFGS: 54 10:54:20 -91.279788 2.766812 BFGS: 55 10:54:21 -91.649941 2.726518 BFGS: 56 10:54:21 -92.016923 2.685037 BFGS: 57 10:54:22 -92.380500 2.641338 BFGS: 58 10:54:22 -92.740500 2.596166 BFGS: 59 10:54:23 -93.096756 2.549702 BFGS: 60 10:54:23 -93.449159 2.501886 BFGS: 61 10:54:23 -93.797636 2.453465 BFGS: 62 10:54:24 -94.142101 2.402873 BFGS: 63 10:54:24 -94.482581 2.350904 BFGS: 64 10:54:25 -94.819086 2.298801 BFGS: 65 10:54:25 -95.151493 2.246028 BFGS: 66 10:54:26 -95.479488 2.191544 BFGS: 67 10:54:27 -95.802650 2.137297 BFGS: 68 10:54:27 -96.120427 2.081451 BFGS: 69 10:54:28 -96.432327 2.026666 BFGS: 70 10:54:29 -96.737662 1.969805 BFGS: 71 10:54:29 -97.035950 1.913034 BFGS: 72 10:54:30 -97.326588 1.855750 BFGS: 73 10:54:31 -97.609123 1.799071 BFGS: 74 10:54:31 -97.883113 1.741591 BFGS: 75 10:54:32 -98.148672 1.686917 BFGS: 76 10:54:33 -98.405772 1.629062 BFGS: 77 10:54:34 -98.654611 1.571491 BFGS: 78 10:54:34 -98.895088 1.511467 BFGS: 79 10:54:35 -99.127292 1.448180 BFGS: 80 10:54:36 -99.351284 1.383490 BFGS: 81 10:54:36 -99.567033 1.317118 BFGS: 82 10:54:37 -99.774567 1.247306 BFGS: 83 10:54:38 -99.973930 1.174944 BFGS: 84 10:54:39 -100.164961 1.099002 BFGS: 85 10:54:39 -100.347451 1.017316 BFGS: 86 10:54:40 -100.521294 0.933489 BFGS: 87 10:54:41 -100.686341 0.845669 BFGS: 88 10:54:41 -100.842664 0.770613 BFGS: 89 10:54:42 -100.990351 0.739686 BFGS: 90 10:54:43 -101.129440 0.708960 BFGS: 91 10:54:44 -101.260096 0.678308 BFGS: 92 10:54:45 -101.382418 0.647213 BFGS: 93 10:54:46 -101.496500 0.616489 BFGS: 94 10:54:46 -101.602480 0.585923 BFGS: 95 10:54:47 -101.700582 0.554306 BFGS: 96 10:54:48 -101.790940 0.522431 BFGS: 97 10:54:49 -101.873805 0.489401 BFGS: 98 10:54:49 -101.948736 0.447554 BFGS: 99 10:54:50 -102.011451 0.399215 BFGS: 100 10:54:50 -102.060475 0.472229 BFGS: 101 10:54:51 -102.095119 0.567482 BFGS: 102 10:54:52 -102.117559 0.612299 BFGS: 103 10:54:53 -102.147527 0.583797 BFGS: 104 10:54:53 -102.193252 0.475980 BFGS: 105 10:54:54 -102.225314 0.367047 BFGS: 106 10:54:54 -102.249841 0.257607 BFGS: 107 10:54:55 -102.268151 0.210912 BFGS: 108 10:54:55 -102.281151 0.208115 BFGS: 109 10:54:56 -102.290368 0.189363 BFGS: 110 10:54:57 -102.296610 0.165070 BFGS: 111 10:54:57 -102.307120 0.148926 BFGS: 112 10:54:58 -102.315531 0.154179 BFGS: 113 10:54:58 -102.323745 0.161210 BFGS: 114 10:54:59 -102.331753 0.144925 BFGS: 115 10:54:59 -102.339635 0.106102 BFGS: 116 10:55:00 -102.344407 0.088978 BFGS: 117 10:55:01 -102.346309 0.069881 BFGS: 118 10:55:01 -102.347358 0.061635 BFGS: 119 10:55:02 -102.348508 0.064028 BFGS: 120 10:55:02 -102.349496 0.051044 BFGS: 121 10:55:03 -102.350205 0.032790 BFGS: 122 10:55:03 -102.350607 0.031823 BFGS: 123 10:55:04 -102.350854 0.028424 BFGS: 124 10:55:05 -102.350995 0.024948 BFGS: 125 10:55:05 -102.351134 0.029700 BFGS: 126 10:55:06 -102.351289 0.031874 BFGS: 127 10:55:06 -102.351480 0.028725 BFGS: 128 10:55:07 -102.351660 0.025932 BFGS: 129 10:55:07 -102.351787 0.025402 BFGS: 130 10:55:08 -102.351864 0.021200 BFGS: 131 10:55:08 -102.351961 0.013212 BFGS: 132 10:55:09 -102.352042 0.007576 BFGS: 133 10:55:09 -102.352079 0.007074 BFGS: 134 10:55:10 -102.352092 0.004458 BFGS: 135 10:55:10 -102.352095 0.001928 BFGS: 136 10:55:11 -102.352096 0.000563 BFGS: 137 10:55:11 -102.352096 0.000101 BFGS: 138 10:55:12 -102.352096 0.000022 BFGS: 139 10:55:12 -102.352096 0.000002 BFGS: 140 10:55:12 -102.352096 0.000000 BFGS: 141 10:55:13 -102.352096 0.000000 BFGS: 142 10:55:13 -102.352096 0.000000 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