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: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_004 ==== 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 09:51:39 -66.927037 2.905741 BFGS: 1 09:51:39 -67.317956 2.911664 BFGS: 2 09:51:39 -67.788398 2.917810 BFGS: 3 09:51:39 -68.258086 2.923948 BFGS: 4 09:51:39 -68.727373 2.929189 BFGS: 5 09:51:40 -69.195912 2.936526 BFGS: 6 09:51:40 -69.663426 2.942466 BFGS: 7 09:51:40 -70.129662 2.946203 BFGS: 8 09:51:40 -70.594704 2.953347 BFGS: 9 09:51:40 -71.057993 2.957789 BFGS: 10 09:51:40 -71.519684 2.959914 BFGS: 11 09:51:40 -71.979393 2.961418 BFGS: 12 09:51:40 -72.436791 2.962280 BFGS: 13 09:51:40 -72.891688 2.964106 BFGS: 14 09:51:40 -73.344010 2.963654 BFGS: 15 09:51:40 -73.793633 2.964162 BFGS: 16 09:51:40 -74.240380 2.964011 BFGS: 17 09:51:40 -74.683933 2.961614 BFGS: 18 09:51:40 -75.124275 2.958379 BFGS: 19 09:51:40 -75.561258 2.957045 BFGS: 20 09:51:40 -75.994540 2.952326 BFGS: 21 09:51:40 -76.423925 2.946829 BFGS: 22 09:51:40 -76.849278 2.940545 BFGS: 23 09:51:40 -77.270476 2.933461 BFGS: 24 09:51:40 -77.687407 2.925568 BFGS: 25 09:51:40 -78.099971 2.916857 BFGS: 26 09:51:40 -78.508078 2.907319 BFGS: 27 09:51:40 -78.911819 2.897048 BFGS: 28 09:51:40 -79.311211 2.885833 BFGS: 29 09:51:40 -79.705946 2.873767 BFGS: 30 09:51:40 -80.096112 2.862463 BFGS: 31 09:51:40 -80.481508 2.848704 BFGS: 32 09:51:41 -80.862278 2.835880 BFGS: 33 09:51:41 -81.238481 2.821333 BFGS: 34 09:51:41 -81.610054 2.805221 BFGS: 35 09:51:41 -81.977006 2.788123 BFGS: 36 09:51:41 -82.339391 2.770826 BFGS: 37 09:51:41 -82.697107 2.751866 BFGS: 38 09:51:41 -83.050328 2.732509 BFGS: 39 09:51:41 -83.399211 2.711774 BFGS: 40 09:51:41 -83.743497 2.690135 BFGS: 41 09:51:41 -84.083240 2.667588 BFGS: 42 09:51:41 -84.418501 2.644131 BFGS: 43 09:51:41 -84.749346 2.619760 BFGS: 44 09:51:41 -85.075938 2.594863 BFGS: 45 09:51:41 -85.398363 2.568660 BFGS: 46 09:51:41 -85.716607 2.541534 BFGS: 47 09:51:41 -86.030756 2.513481 BFGS: 48 09:51:41 -86.340924 2.486039 BFGS: 49 09:51:41 -86.647254 2.456155 BFGS: 50 09:51:41 -86.949789 2.425720 BFGS: 51 09:51:41 -87.248932 2.396294 BFGS: 52 09:51:41 -87.544517 2.363666 BFGS: 53 09:51:41 -87.836657 2.331052 BFGS: 54 09:51:42 -88.125621 2.296539 BFGS: 55 09:51:42 -88.411308 2.261167 BFGS: 56 09:51:42 -88.694023 2.224752 BFGS: 57 09:51:42 -88.973645 2.187378 BFGS: 58 09:51:42 -89.250361 2.149896 BFGS: 59 09:51:42 -89.524127 2.110602 BFGS: 60 09:51:42 -89.795105 2.070332 BFGS: 61 09:51:42 -90.063397 2.029081 BFGS: 62 09:51:42 -90.329101 1.986841 BFGS: 63 09:51:42 -90.592316 1.943605 BFGS: 64 09:51:42 -90.853167 1.900226 BFGS: 65 09:51:42 -91.111928 1.858420 BFGS: 66 09:51:42 -91.368291 1.879511 BFGS: 67 09:51:42 -91.622631 1.921169 BFGS: 68 09:51:42 -91.874922 1.961916 BFGS: 69 09:51:42 -92.125249 2.001777 BFGS: 70 09:51:42 -92.373956 2.040137 BFGS: 71 09:51:42 -92.620676 2.078036 BFGS: 72 09:51:42 -92.865634 2.114827 BFGS: 73 09:51:42 -93.108887 2.150431 BFGS: 74 09:51:43 -93.350487 2.184758 BFGS: 75 09:51:43 -93.590581 2.217714 BFGS: 76 09:51:43 -93.829189 2.249179 BFGS: 77 09:51:43 -94.066264 2.279125 BFGS: 78 09:51:43 -94.301976 2.306274 BFGS: 79 09:51:43 -94.536299 2.332861 BFGS: 80 09:51:43 -94.769126 2.357456 BFGS: 81 09:51:43 -95.000453 2.379885 BFGS: 82 09:51:43 -95.230271 2.399963 BFGS: 83 09:51:43 -95.458560 2.417478 BFGS: 84 09:51:43 -95.685541 2.433462 BFGS: 85 09:51:43 -95.910964 2.445167 BFGS: 86 09:51:43 -96.134761 2.453513 BFGS: 87 09:51:43 -96.356828 2.458094 BFGS: 88 09:51:43 -96.576136 2.458464 BFGS: 89 09:51:43 -96.792670 2.454170 BFGS: 90 09:51:43 -97.006499 2.444646 BFGS: 91 09:51:43 -97.217177 2.429375 BFGS: 92 09:51:43 -97.424700 2.407438 BFGS: 93 09:51:43 -97.629018 2.377901 BFGS: 94 09:51:43 -97.829665 2.339774 BFGS: 95 09:51:43 -98.026550 2.291570 BFGS: 96 09:51:43 -98.219781 2.231556 BFGS: 97 09:51:43 -98.408168 2.157766 BFGS: 98 09:51:43 -98.591856 2.067198 BFGS: 99 09:51:43 -98.770135 1.956187 BFGS: 100 09:51:43 -98.942673 1.818982 BFGS: 101 09:51:43 -99.108992 1.647143 BFGS: 102 09:51:43 -99.268242 1.426410 BFGS: 103 09:51:43 -99.420713 1.126959 BFGS: 104 09:51:43 -99.568700 0.656777 BFGS: 105 09:51:43 -99.672555 0.634380 BFGS: 106 09:51:43 -99.793833 0.514986 BFGS: 107 09:51:43 -99.871020 0.397030 BFGS: 108 09:51:43 -99.930342 0.279211 BFGS: 109 09:51:43 -99.972995 0.165741 BFGS: 110 09:51:43 -99.999506 0.135005 BFGS: 111 09:51:43 -100.011228 0.118215 BFGS: 112 09:51:44 -100.014402 0.110579 BFGS: 113 09:51:44 -100.031719 0.142881 BFGS: 114 09:51:44 -100.051398 0.196290 BFGS: 115 09:51:44 -100.078177 0.249937 BFGS: 116 09:51:44 -100.106697 0.242025 BFGS: 117 09:51:44 -100.134249 0.291743 BFGS: 118 09:51:44 -100.160384 0.249960 BFGS: 119 09:51:45 -100.176401 0.138565 BFGS: 120 09:51:45 -100.183934 0.100277 BFGS: 121 09:51:45 -100.186751 0.079764 BFGS: 122 09:51:45 -100.188477 0.070590 BFGS: 123 09:51:45 -100.189535 0.073146 BFGS: 124 09:51:45 -100.190144 0.079667 BFGS: 125 09:51:45 -100.190649 0.083195 BFGS: 126 09:51:45 -100.191356 0.079617 BFGS: 127 09:51:46 -100.192135 0.066114 BFGS: 128 09:51:46 -100.192658 0.049615 BFGS: 129 09:51:46 -100.193249 0.027432 BFGS: 130 09:51:46 -100.193542 0.023285 BFGS: 131 09:51:46 -100.194073 0.023345 BFGS: 132 09:51:46 -100.194325 0.014455 BFGS: 133 09:51:47 -100.194405 0.006255 BFGS: 134 09:51:47 -100.194416 0.002921 BFGS: 135 09:51:47 -100.194419 0.002143 BFGS: 136 09:51:47 -100.194420 0.001110 BFGS: 137 09:51:47 -100.194420 0.000324 BFGS: 138 09:51:47 -100.194421 0.000057 BFGS: 139 09:51:47 -100.194421 0.000018 BFGS: 140 09:51:47 -100.194421 0.000004 BFGS: 141 09:51:47 -100.194421 0.000000 BFGS: 142 09:51:48 -100.194421 0.000000 BFGS: 143 09:51:48 -100.194421 0.000000 Minimization converged after 143 steps. Maximum force component: 8.637129780361832e-09 eV/Angstrom Maximum stress component: 2.77448765588285e-10 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 = [[4.04863642e-01 4.04863642e-01 3.28723451e-33] [5.95136358e-01 5.95136358e-01 7.23191593e-33] [9.51363580e-02 9.04863642e-01 5.00000000e-01] [9.04863642e-01 9.51363580e-02 5.00000000e-01] [4.79047548e-01 1.34716420e-01 0.00000000e+00] [5.20952452e-01 8.65283580e-01 1.18340443e-32] [3.65283580e-01 9.79047548e-01 5.00000000e-01] [6.34716420e-01 2.09524517e-02 5.00000000e-01] [2.09524517e-02 6.34716420e-01 5.00000000e-01] [9.79047548e-01 3.65283580e-01 5.00000000e-01] [1.34716420e-01 4.79047548e-01 0.00000000e+00] [8.65283580e-01 5.20952452e-01 5.91702213e-33] [7.65790231e-01 3.84010745e-02 5.75266040e-33] [2.34209769e-01 9.61598925e-01 0.00000000e+00] [4.61598925e-01 2.65790231e-01 5.00000000e-01] [5.38401075e-01 7.34209769e-01 5.00000000e-01] [7.34209769e-01 5.38401075e-01 5.00000000e-01] [2.65790231e-01 4.61598925e-01 5.00000000e-01] [3.84010745e-02 7.65790231e-01 2.23531947e-32] [9.61598925e-01 2.34209769e-01 0.00000000e+00] [2.04957397e-01 2.04957397e-01 2.54157981e-01] [7.95042603e-01 7.95042603e-01 2.54157981e-01] [2.95042603e-01 7.04957397e-01 7.54157981e-01] [7.04957397e-01 2.95042603e-01 7.54157981e-01] [2.95042603e-01 7.04957397e-01 2.45842019e-01] [7.04957397e-01 2.95042603e-01 2.45842019e-01] [2.04957397e-01 2.04957397e-01 7.45842019e-01] [7.95042603e-01 7.95042603e-01 7.45842019e-01]] cellpar = Cell([[8.673972667632782, -9.691546616377193e-36, 2.6297924556922748e-31], [-7.939050366204417e-36, 8.673972667632823, -3.930975876329874e-17], [1.289712920719118e-31, -2.1047528811479865e-17, 4.687052137561568]]) forces = [[-6.87536555e-09 -6.87536555e-09 3.11585845e-26] [ 6.87536555e-09 6.87536555e-09 -3.11585845e-26] [ 6.87536555e-09 -6.87536555e-09 3.11586134e-26] [-6.87536555e-09 6.87536555e-09 -3.11585845e-26] [-3.95263797e-09 3.83762164e-09 -1.73918558e-26] [ 3.95263797e-09 -3.83762164e-09 1.73917980e-26] [-3.83762164e-09 -3.95263797e-09 1.79131008e-26] [ 3.83762164e-09 3.95263797e-09 -1.79130430e-26] [ 3.95263797e-09 3.83762164e-09 -1.73917980e-26] [-3.95263797e-09 -3.83762164e-09 1.73918558e-26] [ 3.83762164e-09 -3.95263797e-09 1.79130430e-26] [-3.83762164e-09 3.95263797e-09 -1.79131008e-26] [-5.08040981e-09 -6.23919425e-09 2.82755354e-26] [ 5.08040981e-09 6.23919425e-09 -2.82755354e-26] [ 6.23919425e-09 -5.08040981e-09 2.30240159e-26] [-6.23919425e-09 5.08040981e-09 -2.30240159e-26] [ 5.08040981e-09 -6.23919425e-09 2.82755354e-26] [-5.08040981e-09 6.23919425e-09 -2.82755354e-26] [-6.23919425e-09 -5.08040981e-09 2.30240159e-26] [ 6.23919425e-09 5.08040981e-09 -2.30240159e-26] [-9.37955339e-10 -9.37955339e-10 -8.63712978e-09] [ 9.37955339e-10 9.37955339e-10 -8.63712978e-09] [ 9.37955339e-10 -9.37955339e-10 -8.63712978e-09] [-9.37955339e-10 9.37955339e-10 -8.63712978e-09] [ 9.37955339e-10 -9.37955339e-10 8.63712978e-09] [-9.37955339e-10 9.37955339e-10 8.63712978e-09] [-9.37955339e-10 -9.37955339e-10 8.63712978e-09] [ 9.37955339e-10 9.37955339e-10 8.63712978e-09]] stress = [ 1.94268102e-11 1.94268102e-11 -2.77448766e-10 -4.77771517e-26 -6.06362903e-34 -1.09130424e-49] energy per atom = -3.578372161391021 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0