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 10:54:14 -67.489501 2.930017 BFGS: 1 10:54:14 -67.886842 2.935926 BFGS: 2 10:54:14 -68.360023 2.942661 BFGS: 3 10:54:14 -68.833707 2.948897 BFGS: 4 10:54:15 -69.307753 2.954596 BFGS: 5 10:54:15 -69.781974 2.959716 BFGS: 6 10:54:15 -70.256147 2.964213 BFGS: 7 10:54:16 -70.730012 2.968035 BFGS: 8 10:54:16 -71.203263 2.971124 BFGS: 9 10:54:16 -71.675544 2.973558 BFGS: 10 10:54:16 -72.146439 2.975026 BFGS: 11 10:54:17 -72.615442 2.975497 BFGS: 12 10:54:17 -73.081889 2.974955 BFGS: 13 10:54:17 -73.545039 2.973558 BFGS: 14 10:54:17 -74.003934 2.970789 BFGS: 15 10:54:18 -74.457447 2.966816 BFGS: 16 10:54:18 -74.904259 2.960921 BFGS: 17 10:54:18 -75.342770 2.953309 BFGS: 18 10:54:19 -75.771230 2.943893 BFGS: 19 10:54:19 -76.187846 2.932671 BFGS: 20 10:54:19 -76.590920 2.919470 BFGS: 21 10:54:19 -76.979131 2.904452 BFGS: 22 10:54:20 -77.351836 2.888361 BFGS: 23 10:54:20 -77.709219 2.870847 BFGS: 24 10:54:20 -78.052137 2.851904 BFGS: 25 10:54:20 -78.382057 2.832312 BFGS: 26 10:54:21 -78.700579 2.812686 BFGS: 27 10:54:21 -79.009138 2.792548 BFGS: 28 10:54:21 -79.309142 2.772697 BFGS: 29 10:54:21 -79.601715 2.752781 BFGS: 30 10:54:22 -79.887851 2.732818 BFGS: 31 10:54:22 -80.168480 2.713016 BFGS: 32 10:54:22 -80.444387 2.693426 BFGS: 33 10:54:22 -80.716277 2.673970 BFGS: 34 10:54:23 -80.984781 2.654670 BFGS: 35 10:54:23 -81.250470 2.635631 BFGS: 36 10:54:23 -81.513869 2.617156 BFGS: 37 10:54:23 -81.775367 2.598140 BFGS: 38 10:54:24 -82.035470 2.579272 BFGS: 39 10:54:24 -82.294524 2.560373 BFGS: 40 10:54:24 -82.552866 2.541264 BFGS: 41 10:54:25 -82.810801 2.522040 BFGS: 42 10:54:25 -83.068585 2.502658 BFGS: 43 10:54:25 -83.326438 2.483080 BFGS: 44 10:54:26 -83.584553 2.463270 BFGS: 45 10:54:26 -83.843093 2.443195 BFGS: 46 10:54:27 -84.102199 2.422824 BFGS: 47 10:54:27 -84.361987 2.402129 BFGS: 48 10:54:27 -84.622558 2.381084 BFGS: 49 10:54:28 -84.883999 2.359734 BFGS: 50 10:54:28 -85.146365 2.337911 BFGS: 51 10:54:28 -85.409719 2.315664 BFGS: 52 10:54:29 -85.674102 2.293035 BFGS: 53 10:54:29 -85.939546 2.270100 BFGS: 54 10:54:30 -86.206029 2.246499 BFGS: 55 10:54:30 -86.473624 2.222835 BFGS: 56 10:54:31 -86.742177 2.198098 BFGS: 57 10:54:31 -87.011781 2.172789 BFGS: 58 10:54:31 -87.282413 2.146952 BFGS: 59 10:54:32 -87.554043 2.121016 BFGS: 60 10:54:32 -87.826488 2.093930 BFGS: 61 10:54:32 -88.099763 2.066371 BFGS: 62 10:54:33 -88.373744 2.037713 BFGS: 63 10:54:33 -88.648390 2.008289 BFGS: 64 10:54:34 -88.923553 2.016934 BFGS: 65 10:54:34 -89.199062 2.025919 BFGS: 66 10:54:34 -89.474784 2.033961 BFGS: 67 10:54:35 -89.750568 2.040780 BFGS: 68 10:54:35 -90.026254 2.046990 BFGS: 69 10:54:35 -90.301613 2.052477 BFGS: 70 10:54:36 -90.576507 2.057483 BFGS: 71 10:54:36 -90.850659 2.061512 BFGS: 72 10:54:36 -91.123901 2.064899 BFGS: 73 10:54:37 -91.396053 2.067684 BFGS: 74 10:54:37 -91.666815 2.069985 BFGS: 75 10:54:38 -91.936100 2.071784 BFGS: 76 10:54:38 -92.203673 2.073215 BFGS: 77 10:54:38 -92.469378 2.074313 BFGS: 78 10:54:39 -92.733048 2.075168 BFGS: 79 10:54:39 -92.994532 2.075742 BFGS: 80 10:54:40 -93.253730 2.076113 BFGS: 81 10:54:40 -93.510610 2.076324 BFGS: 82 10:54:41 -93.765015 2.076405 BFGS: 83 10:54:41 -94.016904 2.076344 BFGS: 84 10:54:42 -94.266250 2.076127 BFGS: 85 10:54:42 -94.513049 2.075718 BFGS: 86 10:54:42 -94.757316 2.075050 BFGS: 87 10:54:43 -94.999100 2.074130 BFGS: 88 10:54:43 -95.238431 2.072621 BFGS: 89 10:54:44 -95.475401 2.070464 BFGS: 90 10:54:44 -95.710123 2.067336 BFGS: 91 10:54:45 -95.942606 2.062893 BFGS: 92 10:54:45 -96.172932 2.056899 BFGS: 93 10:54:46 -96.401150 2.048768 BFGS: 94 10:54:46 -96.627302 2.037887 BFGS: 95 10:54:47 -96.851343 2.023492 BFGS: 96 10:54:47 -97.073158 2.004657 BFGS: 97 10:54:47 -97.292577 1.980467 BFGS: 98 10:54:48 -97.509265 1.949128 BFGS: 99 10:54:48 -97.722804 1.909022 BFGS: 100 10:54:49 -97.932485 1.858166 BFGS: 101 10:54:49 -98.137440 1.793737 BFGS: 102 10:54:50 -98.336468 1.712193 BFGS: 103 10:54:50 -98.527850 1.608878 BFGS: 104 10:54:50 -98.709327 1.477173 BFGS: 105 10:54:51 -98.875792 1.309927 BFGS: 106 10:54:51 -99.020970 1.098878 BFGS: 107 10:54:52 -99.141356 0.828673 BFGS: 108 10:54:52 -99.235281 0.836394 BFGS: 109 10:54:53 -99.300837 0.864678 BFGS: 110 10:54:53 -99.404525 0.822199 BFGS: 111 10:54:54 -99.493875 0.725510 BFGS: 112 10:54:54 -99.555789 0.625867 BFGS: 113 10:54:54 -99.601408 0.525474 BFGS: 114 10:54:55 -99.636540 0.540077 BFGS: 115 10:54:55 -99.665021 0.537799 BFGS: 116 10:54:56 -99.689151 0.513908 BFGS: 117 10:54:56 -99.710518 0.473608 BFGS: 118 10:54:56 -99.730391 0.421745 BFGS: 119 10:54:57 -99.749972 0.394500 BFGS: 120 10:54:57 -99.770366 0.393670 BFGS: 121 10:54:58 -99.792466 0.387562 BFGS: 122 10:54:58 -99.816968 0.374485 BFGS: 123 10:54:58 -99.844216 0.413596 BFGS: 124 10:54:59 -99.874214 0.483839 BFGS: 125 10:54:59 -99.905383 0.540525 BFGS: 126 10:54:59 -99.930649 0.564821 BFGS: 127 10:55:00 -99.953741 0.562193 BFGS: 128 10:55:00 -99.975331 0.533068 BFGS: 129 10:55:00 -99.988638 0.507111 BFGS: 130 10:55:00 -100.000126 0.493765 BFGS: 131 10:55:01 -100.006774 0.504825 BFGS: 132 10:55:01 -100.012041 0.530516 BFGS: 133 10:55:01 -100.014829 0.548833 BFGS: 134 10:55:02 -100.016609 0.555451 BFGS: 135 10:55:02 -100.017657 0.548805 BFGS: 136 10:55:02 -100.018454 0.532464 BFGS: 137 10:55:03 -100.018993 0.514614 BFGS: 138 10:55:03 -100.019406 0.499971 BFGS: 139 10:55:03 -100.019721 0.492183 BFGS: 140 10:55:04 -100.020004 0.491489 BFGS: 141 10:55:04 -100.020221 0.496813 BFGS: 142 10:55:04 -100.020353 0.502962 BFGS: 143 10:55:05 -100.020426 0.507074 BFGS: 144 10:55:05 -100.020465 0.508102 BFGS: 145 10:55:05 -100.020489 0.506950 BFGS: 146 10:55:06 -100.020503 0.504652 BFGS: 147 10:55:06 -100.020511 0.502009 BFGS: 148 10:55:06 -100.020515 0.500325 BFGS: 149 10:55:07 -100.020517 0.499054 BFGS: 150 10:55:07 -100.020518 0.498641 BFGS: 151 10:55:07 -100.020518 0.498139 BFGS: 152 10:55:08 -100.020519 0.498058 BFGS: 153 10:55:08 -100.020520 0.497802 BFGS: 154 10:55:08 -100.020523 0.497608 BFGS: 155 10:55:08 -100.020532 0.497386 BFGS: 156 10:55:09 -100.020552 0.497201 BFGS: 157 10:55:09 -100.020607 0.497081 BFGS: 158 10:55:09 -100.020747 0.497108 BFGS: 159 10:55:10 -100.021113 0.497387 BFGS: 160 10:55:10 -100.022065 0.498036 BFGS: 161 10:55:10 -100.024544 0.499075 BFGS: 162 10:55:10 -100.030976 0.500074 BFGS: 163 10:55:11 -100.047518 0.499170 BFGS: 164 10:55:11 -100.089092 0.490717 BFGS: 165 10:55:11 -100.188227 0.636269 BFGS: 166 10:55:11 -100.327116 0.808987 BFGS: 167 10:55:12 -100.480640 0.861733 BFGS: 168 10:55:12 -100.639525 0.827270 BFGS: 169 10:55:12 -100.791285 0.729446 BFGS: 170 10:55:12 -100.923775 0.588296 BFGS: 171 10:55:13 -101.028313 0.421416 BFGS: 172 10:55:13 -101.100710 0.244490 BFGS: 173 10:55:13 -101.141427 0.074977 BFGS: 174 10:55:14 -101.155482 0.063847 BFGS: 175 10:55:14 -101.156653 0.055808 BFGS: 176 10:55:14 -101.157636 0.019426 BFGS: 177 10:55:14 -101.157739 0.005004 BFGS: 178 10:55:15 -101.157763 0.001701 BFGS: 179 10:55:15 -101.157765 0.000710 BFGS: 180 10:55:15 -101.157765 0.000137 BFGS: 181 10:55:15 -101.157765 0.000031 BFGS: 182 10:55:16 -101.157765 0.000009 BFGS: 183 10:55:16 -101.157765 0.000001 BFGS: 184 10:55:16 -101.157765 0.000000 BFGS: 185 10:55:16 -101.157765 0.000000 BFGS: 186 10:55:17 -101.157765 0.000000 BFGS: 187 10:55:17 -101.157765 0.000000 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