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_1959LowCutoff_Cr__MO_483480726117_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 17:37:14 -63.931421 2.8024 BFGS: 1 17:37:14 -64.299206 2.8062 BFGS: 2 17:37:14 -64.757362 2.8105 BFGS: 3 17:37:14 -65.214171 2.8144 BFGS: 4 17:37:14 -65.669480 2.8177 BFGS: 5 17:37:14 -66.124523 2.8218 BFGS: 6 17:37:14 -66.578916 2.8241 BFGS: 7 17:37:14 -67.032763 2.8272 BFGS: 8 17:37:14 -67.486657 2.8285 BFGS: 9 17:37:14 -67.938293 2.8291 BFGS: 10 17:37:14 -68.387523 2.8292 BFGS: 11 17:37:14 -68.834210 2.8286 BFGS: 12 17:37:14 -69.278227 2.8275 BFGS: 13 17:37:14 -69.719459 2.8257 BFGS: 14 17:37:14 -70.157803 2.8233 BFGS: 15 17:37:14 -70.593170 2.8202 BFGS: 16 17:37:14 -71.025482 2.8165 BFGS: 17 17:37:14 -71.454676 2.8122 BFGS: 18 17:37:14 -71.880701 2.8072 BFGS: 19 17:37:15 -72.303518 2.8015 BFGS: 20 17:37:15 -72.723103 2.7952 BFGS: 21 17:37:15 -73.141235 2.8187 BFGS: 22 17:37:15 -73.554480 2.8115 BFGS: 23 17:37:15 -73.964657 2.8037 BFGS: 24 17:37:15 -74.371768 2.7952 BFGS: 25 17:37:15 -74.776092 2.8059 BFGS: 26 17:37:15 -75.178170 2.8165 BFGS: 27 17:37:15 -75.576723 2.8067 BFGS: 28 17:37:15 -75.972577 2.8111 BFGS: 29 17:37:15 -76.367398 2.8013 BFGS: 30 17:37:15 -76.760766 2.8006 BFGS: 31 17:37:15 -77.152454 2.7884 BFGS: 32 17:37:15 -77.542607 2.7916 BFGS: 33 17:37:15 -77.930021 2.7784 BFGS: 34 17:37:15 -78.314798 2.7644 BFGS: 35 17:37:15 -78.696964 2.7497 BFGS: 36 17:37:15 -79.076545 2.7342 BFGS: 37 17:37:15 -79.453565 2.7180 BFGS: 38 17:37:15 -79.828048 2.7010 BFGS: 39 17:37:15 -80.200018 2.6833 BFGS: 40 17:37:15 -80.569496 2.6647 BFGS: 41 17:37:15 -80.936499 2.6454 BFGS: 42 17:37:15 -81.301045 2.6252 BFGS: 43 17:37:15 -81.663145 2.6042 BFGS: 44 17:37:15 -82.022807 2.5824 BFGS: 45 17:37:15 -82.380035 2.5597 BFGS: 46 17:37:15 -82.734829 2.5362 BFGS: 47 17:37:15 -83.088222 2.5274 BFGS: 48 17:37:15 -83.440822 2.5024 BFGS: 49 17:37:15 -83.790964 2.4765 BFGS: 50 17:37:15 -84.138619 2.4496 BFGS: 51 17:37:15 -84.483751 2.4218 BFGS: 52 17:37:15 -84.826708 2.4002 BFGS: 53 17:37:15 -85.169695 2.3706 BFGS: 54 17:37:15 -85.510023 2.3401 BFGS: 55 17:37:15 -85.847631 2.3085 BFGS: 56 17:37:15 -86.182448 2.2759 BFGS: 57 17:37:15 -86.514393 2.2423 BFGS: 58 17:37:15 -86.843379 2.2075 BFGS: 59 17:37:15 -87.169307 2.1717 BFGS: 60 17:37:15 -87.492066 2.1348 BFGS: 61 17:37:15 -87.811538 2.0967 BFGS: 62 17:37:15 -88.127590 2.0574 BFGS: 63 17:37:15 -88.440077 2.0170 BFGS: 64 17:37:15 -88.748843 1.9753 BFGS: 65 17:37:15 -89.053718 1.9324 BFGS: 66 17:37:15 -89.354516 1.8882 BFGS: 67 17:37:15 -89.650736 1.8427 BFGS: 68 17:37:15 -89.942418 1.7971 BFGS: 69 17:37:15 -90.229655 1.7492 BFGS: 70 17:37:15 -90.511625 1.7001 BFGS: 71 17:37:15 -90.788092 1.6496 BFGS: 72 17:37:15 -91.058804 1.5977 BFGS: 73 17:37:15 -91.323498 1.5445 BFGS: 74 17:37:15 -91.581892 1.4899 BFGS: 75 17:37:15 -91.833690 1.4338 BFGS: 76 17:37:15 -92.078579 1.3763 BFGS: 77 17:37:15 -92.316228 1.3173 BFGS: 78 17:37:15 -92.546290 1.2567 BFGS: 79 17:37:15 -92.769460 1.1991 BFGS: 80 17:37:15 -92.984901 1.1352 BFGS: 81 17:37:15 -93.191652 1.0698 BFGS: 82 17:37:15 -93.389287 1.0028 BFGS: 83 17:37:16 -93.577938 0.9430 BFGS: 84 17:37:16 -93.757014 0.8727 BFGS: 85 17:37:16 -93.925577 0.8005 BFGS: 86 17:37:16 -94.083660 0.7264 BFGS: 87 17:37:16 -94.230315 0.6506 BFGS: 88 17:37:16 -94.364808 0.5983 BFGS: 89 17:37:16 -94.486517 0.5629 BFGS: 90 17:37:16 -94.595361 0.5244 BFGS: 91 17:37:16 -94.690023 0.4813 BFGS: 92 17:37:16 -94.769715 0.4329 BFGS: 93 17:37:16 -94.833568 0.3784 BFGS: 94 17:37:16 -94.880619 0.3162 BFGS: 95 17:37:16 -94.910969 0.2400 BFGS: 96 17:37:16 -94.922851 0.1499 BFGS: 97 17:37:16 -94.925453 0.1418 BFGS: 98 17:37:16 -94.941929 0.0688 BFGS: 99 17:37:16 -94.942582 0.0548 BFGS: 100 17:37:16 -94.943356 0.0397 BFGS: 101 17:37:16 -94.944211 0.0467 BFGS: 102 17:37:16 -94.944798 0.0586 BFGS: 103 17:37:16 -94.945600 0.0843 BFGS: 104 17:37:16 -94.947052 0.1055 BFGS: 105 17:37:16 -94.949801 0.1158 BFGS: 106 17:37:16 -94.954011 0.0969 BFGS: 107 17:37:16 -94.958305 0.0764 BFGS: 108 17:37:16 -94.960249 0.0563 BFGS: 109 17:37:16 -94.961268 0.0264 BFGS: 110 17:37:16 -94.961443 0.0230 BFGS: 111 17:37:16 -94.961590 0.0255 BFGS: 112 17:37:16 -94.961634 0.0267 BFGS: 113 17:37:16 -94.961718 0.0277 BFGS: 114 17:37:17 -94.961800 0.0259 BFGS: 115 17:37:17 -94.961873 0.0209 BFGS: 116 17:37:17 -94.961916 0.0158 BFGS: 117 17:37:17 -94.961954 0.0108 BFGS: 118 17:37:17 -94.962005 0.0093 BFGS: 119 17:37:17 -94.962064 0.0086 BFGS: 120 17:37:17 -94.962101 0.0068 BFGS: 121 17:37:17 -94.962112 0.0038 BFGS: 122 17:37:17 -94.962115 0.0016 BFGS: 123 17:37:17 -94.962115 0.0006 BFGS: 124 17:37:17 -94.962116 0.0002 BFGS: 125 17:37:17 -94.962116 0.0000 BFGS: 126 17:37:17 -94.962116 0.0000 BFGS: 127 17:37:17 -94.962116 0.0000 BFGS: 128 17:37:17 -94.962116 0.0000 BFGS: 129 17:37:17 -94.962116 0.0000 BFGS: 130 17:37:17 -94.962116 0.0000 BFGS: 131 17:37:17 -94.962116 0.0000 BFGS: 132 17:37:17 -94.962116 0.0000 Minimization converged after 132 steps. Maximum force component: 9.021613893867715e-09 eV/Angstrom Maximum stress component: 1.450491715736546e-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 = [[4.04734035e-01 4.04734035e-01 1.30644497e-33] [5.95265965e-01 5.95265965e-01 6.53222486e-33] [9.52659649e-02 9.04734035e-01 5.00000000e-01] [9.04734035e-01 9.52659649e-02 5.00000000e-01] [4.78926652e-01 1.34713826e-01 0.00000000e+00] [5.21073348e-01 8.65286174e-01 9.14511481e-33] [3.65286174e-01 9.78926652e-01 5.00000000e-01] [6.34713826e-01 2.10733485e-02 5.00000000e-01] [2.10733485e-02 6.34713826e-01 5.00000000e-01] [9.78926652e-01 3.65286174e-01 5.00000000e-01] [1.34713826e-01 4.78926652e-01 2.28627870e-33] [8.65286174e-01 5.21073348e-01 1.95966746e-33] [7.65420885e-01 3.85213700e-02 0.00000000e+00] [2.34579115e-01 9.61478630e-01 1.76370071e-32] [4.61478630e-01 2.65420885e-01 5.00000000e-01] [5.38521370e-01 7.34579115e-01 5.00000000e-01] [7.34579115e-01 5.38521370e-01 5.00000000e-01] [2.65420885e-01 4.61478630e-01 5.00000000e-01] [3.85213700e-02 7.65420885e-01 0.00000000e+00] [9.61478630e-01 2.34579115e-01 1.38809778e-32] [2.04951861e-01 2.04951861e-01 2.54126210e-01] [7.95048139e-01 7.95048139e-01 2.54126210e-01] [2.95048139e-01 7.04951861e-01 7.54126210e-01] [7.04951861e-01 2.95048139e-01 7.54126210e-01] [2.95048139e-01 7.04951861e-01 2.45873790e-01] [7.04951861e-01 2.95048139e-01 2.45873790e-01] [2.04951861e-01 2.04951861e-01 7.45873790e-01] [7.95048139e-01 7.95048139e-01 7.45873790e-01]] cellpar = Cell([[8.730421380770059, -2.6957520172355023e-35, 1.0326452399058435e-31], [-1.4999969686428378e-35, 8.730421380770089, -1.8846890450274227e-17], [5.292582616360412e-32, -1.0157011810779618e-17, 4.717363496272904]]) forces = [[-4.30865680e-10 -4.30865680e-10 9.30194038e-28] [ 4.30865680e-10 4.30865680e-10 -9.30106819e-28] [ 4.30865680e-10 -4.30865680e-10 9.30106819e-28] [-4.30865680e-10 4.30865680e-10 -9.30194038e-28] [-1.42630465e-09 1.51929935e-09 -3.27986185e-27] [ 1.42630465e-09 -1.51929935e-09 3.27980371e-27] [-1.51929935e-09 -1.42630465e-09 3.07905041e-27] [ 1.51929935e-09 1.42630465e-09 -3.07899226e-27] [ 1.42630465e-09 1.51929935e-09 -3.27980371e-27] [-1.42630465e-09 -1.51929935e-09 3.27983278e-27] [ 1.51929935e-09 -1.42630465e-09 3.07900680e-27] [-1.51929935e-09 1.42630465e-09 -3.07905041e-27] [-5.05721744e-10 -4.38512639e-09 9.46643846e-27] [ 5.05721744e-10 4.38512639e-09 -9.46643846e-27] [ 4.38512639e-09 -5.05721744e-10 1.09173222e-27] [-4.38512639e-09 5.05721744e-10 -1.09161593e-27] [ 5.05721744e-10 -4.38512639e-09 9.46643846e-27] [-5.05721744e-10 4.38512639e-09 -9.46638031e-27] [-4.38512639e-09 -5.05721744e-10 1.09167407e-27] [ 4.38512639e-09 5.05721744e-10 -1.09167771e-27] [-1.26787518e-09 -1.26787518e-09 -9.02161389e-09] [ 1.26787518e-09 1.26787518e-09 -9.02161389e-09] [ 1.26787518e-09 -1.26787518e-09 -9.02161389e-09] [-1.26787518e-09 1.26787518e-09 -9.02161389e-09] [ 1.26787518e-09 -1.26787518e-09 9.02161389e-09] [-1.26787518e-09 1.26787518e-09 9.02161389e-09] [-1.26787518e-09 -1.26787518e-09 9.02161389e-09] [ 1.26787518e-09 1.26787518e-09 9.02161389e-09]] stress = [8.10182373e-13 8.10182373e-13 1.45049172e-11 1.01007326e-27 2.99285662e-34 1.52734223e-50] energy per atom = -3.391504127795264 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0