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_1959HighCutoff_Cr__MO_859700307573_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 -67.489501 2.9300 BFGS: 1 17:37:14 -67.886842 2.9359 BFGS: 2 17:37:14 -68.360023 2.9427 BFGS: 3 17:37:14 -68.833707 2.9489 BFGS: 4 17:37:15 -69.307753 2.9546 BFGS: 5 17:37:15 -69.781974 2.9597 BFGS: 6 17:37:15 -70.256147 2.9642 BFGS: 7 17:37:15 -70.730012 2.9680 BFGS: 8 17:37:15 -71.203263 2.9711 BFGS: 9 17:37:15 -71.675544 2.9736 BFGS: 10 17:37:15 -72.146439 2.9750 BFGS: 11 17:37:15 -72.615442 2.9755 BFGS: 12 17:37:15 -73.081889 2.9750 BFGS: 13 17:37:15 -73.545039 2.9736 BFGS: 14 17:37:15 -74.003934 2.9708 BFGS: 15 17:37:15 -74.457447 2.9668 BFGS: 16 17:37:15 -74.904259 2.9609 BFGS: 17 17:37:15 -75.342770 2.9533 BFGS: 18 17:37:15 -75.771230 2.9439 BFGS: 19 17:37:15 -76.187846 2.9327 BFGS: 20 17:37:15 -76.590920 2.9195 BFGS: 21 17:37:15 -76.979131 2.9045 BFGS: 22 17:37:15 -77.351836 2.8884 BFGS: 23 17:37:15 -77.709219 2.8708 BFGS: 24 17:37:15 -78.052137 2.8519 BFGS: 25 17:37:15 -78.382057 2.8323 BFGS: 26 17:37:15 -78.700579 2.8127 BFGS: 27 17:37:15 -79.009138 2.7925 BFGS: 28 17:37:15 -79.309142 2.7727 BFGS: 29 17:37:15 -79.601715 2.7528 BFGS: 30 17:37:15 -79.887851 2.7328 BFGS: 31 17:37:15 -80.168480 2.7130 BFGS: 32 17:37:15 -80.444387 2.6934 BFGS: 33 17:37:15 -80.716277 2.6740 BFGS: 34 17:37:15 -80.984781 2.6547 BFGS: 35 17:37:15 -81.250470 2.6356 BFGS: 36 17:37:15 -81.513869 2.6172 BFGS: 37 17:37:15 -81.775367 2.5981 BFGS: 38 17:37:15 -82.035470 2.5793 BFGS: 39 17:37:15 -82.294524 2.5604 BFGS: 40 17:37:15 -82.552866 2.5413 BFGS: 41 17:37:15 -82.810801 2.5220 BFGS: 42 17:37:15 -83.068585 2.5027 BFGS: 43 17:37:15 -83.326438 2.4831 BFGS: 44 17:37:15 -83.584553 2.4633 BFGS: 45 17:37:15 -83.843093 2.4432 BFGS: 46 17:37:15 -84.102199 2.4228 BFGS: 47 17:37:15 -84.361987 2.4021 BFGS: 48 17:37:15 -84.622558 2.3811 BFGS: 49 17:37:15 -84.883999 2.3597 BFGS: 50 17:37:15 -85.146365 2.3379 BFGS: 51 17:37:15 -85.409719 2.3157 BFGS: 52 17:37:15 -85.674102 2.2930 BFGS: 53 17:37:15 -85.939546 2.2701 BFGS: 54 17:37:15 -86.206029 2.2465 BFGS: 55 17:37:15 -86.473624 2.2228 BFGS: 56 17:37:15 -86.742177 2.1981 BFGS: 57 17:37:15 -87.011781 2.1728 BFGS: 58 17:37:15 -87.282413 2.1470 BFGS: 59 17:37:15 -87.554043 2.1210 BFGS: 60 17:37:15 -87.826488 2.0939 BFGS: 61 17:37:15 -88.099763 2.0664 BFGS: 62 17:37:15 -88.373744 2.0377 BFGS: 63 17:37:16 -88.648390 2.0083 BFGS: 64 17:37:16 -88.923553 2.0169 BFGS: 65 17:37:16 -89.199062 2.0259 BFGS: 66 17:37:16 -89.474784 2.0340 BFGS: 67 17:37:16 -89.750568 2.0408 BFGS: 68 17:37:16 -90.026254 2.0470 BFGS: 69 17:37:16 -90.301613 2.0525 BFGS: 70 17:37:16 -90.576507 2.0575 BFGS: 71 17:37:16 -90.850659 2.0615 BFGS: 72 17:37:16 -91.123901 2.0649 BFGS: 73 17:37:16 -91.396053 2.0677 BFGS: 74 17:37:16 -91.666815 2.0700 BFGS: 75 17:37:16 -91.936100 2.0718 BFGS: 76 17:37:16 -92.203673 2.0732 BFGS: 77 17:37:16 -92.469378 2.0743 BFGS: 78 17:37:16 -92.733048 2.0752 BFGS: 79 17:37:16 -92.994532 2.0757 BFGS: 80 17:37:16 -93.253730 2.0761 BFGS: 81 17:37:16 -93.510610 2.0763 BFGS: 82 17:37:16 -93.765015 2.0764 BFGS: 83 17:37:16 -94.016904 2.0763 BFGS: 84 17:37:16 -94.266250 2.0761 BFGS: 85 17:37:16 -94.513049 2.0757 BFGS: 86 17:37:16 -94.757316 2.0751 BFGS: 87 17:37:16 -94.999100 2.0741 BFGS: 88 17:37:16 -95.238431 2.0726 BFGS: 89 17:37:16 -95.475401 2.0705 BFGS: 90 17:37:16 -95.710123 2.0673 BFGS: 91 17:37:16 -95.942606 2.0629 BFGS: 92 17:37:16 -96.172932 2.0569 BFGS: 93 17:37:16 -96.401150 2.0488 BFGS: 94 17:37:16 -96.627302 2.0379 BFGS: 95 17:37:16 -96.851343 2.0235 BFGS: 96 17:37:16 -97.073158 2.0047 BFGS: 97 17:37:16 -97.292577 1.9805 BFGS: 98 17:37:16 -97.509265 1.9491 BFGS: 99 17:37:16 -97.722804 1.9090 BFGS: 100 17:37:16 -97.932485 1.8582 BFGS: 101 17:37:16 -98.137440 1.7937 BFGS: 102 17:37:16 -98.336468 1.7122 BFGS: 103 17:37:16 -98.527850 1.6089 BFGS: 104 17:37:16 -98.709327 1.4772 BFGS: 105 17:37:16 -98.875792 1.3099 BFGS: 106 17:37:16 -99.020970 1.0989 BFGS: 107 17:37:16 -99.141356 0.8287 BFGS: 108 17:37:17 -99.235281 0.8364 BFGS: 109 17:37:17 -99.300837 0.8647 BFGS: 110 17:37:17 -99.404525 0.8222 BFGS: 111 17:37:17 -99.493875 0.7255 BFGS: 112 17:37:17 -99.555789 0.6259 BFGS: 113 17:37:17 -99.601408 0.5255 BFGS: 114 17:37:17 -99.636540 0.5401 BFGS: 115 17:37:17 -99.665021 0.5378 BFGS: 116 17:37:17 -99.689151 0.5139 BFGS: 117 17:37:17 -99.710518 0.4736 BFGS: 118 17:37:17 -99.730391 0.4217 BFGS: 119 17:37:17 -99.749972 0.3945 BFGS: 120 17:37:17 -99.770366 0.3937 BFGS: 121 17:37:17 -99.792466 0.3876 BFGS: 122 17:37:17 -99.816968 0.3745 BFGS: 123 17:37:17 -99.844216 0.4136 BFGS: 124 17:37:17 -99.874214 0.4838 BFGS: 125 17:37:17 -99.905383 0.5405 BFGS: 126 17:37:17 -99.930649 0.5648 BFGS: 127 17:37:17 -99.953741 0.5622 BFGS: 128 17:37:17 -99.975331 0.5331 BFGS: 129 17:37:17 -99.988638 0.5071 BFGS: 130 17:37:17 -100.000126 0.4938 BFGS: 131 17:37:17 -100.006774 0.5048 BFGS: 132 17:37:17 -100.012041 0.5305 BFGS: 133 17:37:17 -100.014829 0.5488 BFGS: 134 17:37:17 -100.016609 0.5555 BFGS: 135 17:37:17 -100.017657 0.5488 BFGS: 136 17:37:17 -100.018454 0.5325 BFGS: 137 17:37:17 -100.018993 0.5146 BFGS: 138 17:37:17 -100.019406 0.5000 BFGS: 139 17:37:17 -100.019721 0.4922 BFGS: 140 17:37:17 -100.020004 0.4915 BFGS: 141 17:37:17 -100.020221 0.4968 BFGS: 142 17:37:17 -100.020353 0.5030 BFGS: 143 17:37:17 -100.020426 0.5071 BFGS: 144 17:37:17 -100.020465 0.5081 BFGS: 145 17:37:17 -100.020489 0.5069 BFGS: 146 17:37:17 -100.020503 0.5047 BFGS: 147 17:37:17 -100.020511 0.5020 BFGS: 148 17:37:17 -100.020515 0.5003 BFGS: 149 17:37:17 -100.020517 0.4991 BFGS: 150 17:37:17 -100.020518 0.4986 BFGS: 151 17:37:17 -100.020518 0.4981 BFGS: 152 17:37:17 -100.020519 0.4981 BFGS: 153 17:37:17 -100.020520 0.4978 BFGS: 154 17:37:17 -100.020523 0.4976 BFGS: 155 17:37:17 -100.020532 0.4974 BFGS: 156 17:37:17 -100.020552 0.4972 BFGS: 157 17:37:18 -100.020607 0.4971 BFGS: 158 17:37:18 -100.020747 0.4971 BFGS: 159 17:37:18 -100.021113 0.4974 BFGS: 160 17:37:18 -100.022065 0.4980 BFGS: 161 17:37:18 -100.024544 0.4991 BFGS: 162 17:37:18 -100.030976 0.5001 BFGS: 163 17:37:18 -100.047518 0.4992 BFGS: 164 17:37:18 -100.089092 0.4907 BFGS: 165 17:37:18 -100.188227 0.6363 BFGS: 166 17:37:18 -100.327116 0.8090 BFGS: 167 17:37:18 -100.480640 0.8617 BFGS: 168 17:37:18 -100.639525 0.8273 BFGS: 169 17:37:18 -100.791285 0.7294 BFGS: 170 17:37:18 -100.923775 0.5883 BFGS: 171 17:37:18 -101.028313 0.4214 BFGS: 172 17:37:18 -101.100710 0.2445 BFGS: 173 17:37:18 -101.141427 0.0750 BFGS: 174 17:37:18 -101.155482 0.0638 BFGS: 175 17:37:18 -101.156653 0.0558 BFGS: 176 17:37:18 -101.157636 0.0194 BFGS: 177 17:37:18 -101.157739 0.0050 BFGS: 178 17:37:18 -101.157763 0.0017 BFGS: 179 17:37:18 -101.157765 0.0007 BFGS: 180 17:37:18 -101.157765 0.0001 BFGS: 181 17:37:18 -101.157765 0.0000 BFGS: 182 17:37:18 -101.157765 0.0000 BFGS: 183 17:37:18 -101.157765 0.0000 BFGS: 184 17:37:18 -101.157765 0.0000 BFGS: 185 17:37:18 -101.157765 0.0000 BFGS: 186 17:37:18 -101.157765 0.0000 BFGS: 187 17:37:18 -101.157765 0.0000 Minimization converged after 187 steps. Maximum force component: 1.0315255658241278e-08 eV/Angstrom Maximum stress component: 2.4438711309600424e-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 = [[4.04908709e-01 4.04908709e-01 0.00000000e+00] [5.95091291e-01 5.95091291e-01 2.82969843e-32] [9.50912913e-02 9.04908709e-01 5.00000000e-01] [9.04908709e-01 9.50912913e-02 5.00000000e-01] [4.79097086e-01 1.34722886e-01 1.15162145e-33] [5.20902914e-01 8.65277114e-01 0.00000000e+00] [3.65277114e-01 9.79097086e-01 5.00000000e-01] [6.34722886e-01 2.09029143e-02 5.00000000e-01] [2.09029143e-02 6.34722886e-01 5.00000000e-01] [9.79097086e-01 3.65277114e-01 5.00000000e-01] [1.34722886e-01 4.79097086e-01 0.00000000e+00] [8.65277114e-01 5.20902914e-01 0.00000000e+00] [7.65927912e-01 3.82681080e-02 0.00000000e+00] [2.34072088e-01 9.61731892e-01 2.69808455e-32] [4.61731892e-01 2.65927912e-01 5.00000000e-01] [5.38268108e-01 7.34072088e-01 5.00000000e-01] [7.34072088e-01 5.38268108e-01 5.00000000e-01] [2.65927912e-01 4.61731892e-01 5.00000000e-01] [3.82681080e-02 7.65927912e-01 3.94841641e-33] [9.61731892e-01 2.34072088e-01 0.00000000e+00] [2.05069605e-01 2.05069605e-01 2.54185721e-01] [7.94930395e-01 7.94930395e-01 2.54185721e-01] [2.94930395e-01 7.05069605e-01 7.54185721e-01] [7.05069605e-01 2.94930395e-01 7.54185721e-01] [2.94930395e-01 7.05069605e-01 2.45814279e-01] [7.05069605e-01 2.94930395e-01 2.45814279e-01] [2.05069605e-01 2.05069605e-01 7.45814279e-01] [7.94930395e-01 7.94930395e-01 7.45814279e-01]] cellpar = Cell([[8.66585611702002, 1.3869564349822817e-35, 2.1720582613641062e-31], [-4.1945159527277396e-35, 8.665856117019997, 2.1805059367339648e-17], [-5.21296124859979e-32, 1.1786651145189024e-17, 4.682618436537239]]) forces = [[ 2.28863575e-09 2.28863575e-09 5.75868820e-27] [-2.28863575e-09 -2.28863575e-09 -5.75879642e-27] [-2.28863575e-09 2.28863575e-09 5.75878921e-27] [ 2.28863575e-09 -2.28863575e-09 -5.75867377e-27] [ 1.03152557e-08 -4.12343684e-09 -1.03754287e-26] [-1.03152557e-08 4.12343684e-09 1.03754855e-26] [ 4.12343684e-09 1.03152557e-08 2.59552846e-26] [-4.12343684e-09 -1.03152557e-08 -2.59553423e-26] [-1.03152557e-08 -4.12343684e-09 -1.03755225e-26] [ 1.03152557e-08 4.12343684e-09 1.03754071e-26] [-4.12343684e-09 1.03152557e-08 2.59553279e-26] [ 4.12343684e-09 -1.03152557e-08 -2.59553279e-26] [-6.32749162e-09 -2.68697203e-10 -6.75866030e-28] [ 6.32749162e-09 2.68697203e-10 6.76068043e-28] [ 2.68697203e-10 -6.32749162e-09 -1.59211425e-26] [-2.68697203e-10 6.32749162e-09 1.59212579e-26] [ 6.32749162e-09 -2.68697203e-10 -6.75981466e-28] [-6.32749162e-09 2.68697203e-10 6.75981466e-28] [-2.68697203e-10 -6.32749162e-09 -1.59212868e-26] [ 2.68697203e-10 6.32749162e-09 1.59213734e-26] [-2.69965030e-10 -2.69965030e-10 -8.45420879e-09] [ 2.69965030e-10 2.69965030e-10 -8.45420879e-09] [ 2.69965030e-10 -2.69965030e-10 -8.45420879e-09] [-2.69965030e-10 2.69965030e-10 -8.45420879e-09] [ 2.69965030e-10 -2.69965030e-10 8.45420879e-09] [-2.69965030e-10 2.69965030e-10 8.45420879e-09] [-2.69965030e-10 -2.69965030e-10 8.45420879e-09] [ 2.69965030e-10 2.69965030e-10 8.45420879e-09]] stress = [ 8.71933541e-11 8.71933541e-11 -2.44387113e-10 4.39412674e-26 -1.51876372e-34 2.46120837e-50] energy per atom = -3.6127773390687694 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0