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_ADP_HowellsMishin_2018_Cr__SM_884076133432_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 17:50:31 -72.242581 3.185147 BFGS: 1 17:50:31 -72.723977 3.191977 BFGS: 2 17:50:32 -73.250603 3.204700 BFGS: 3 17:50:33 -73.775345 3.220494 BFGS: 4 17:50:34 -74.298873 3.238734 BFGS: 5 17:50:35 -74.822283 3.257849 BFGS: 6 17:50:35 -75.345591 3.276587 BFGS: 7 17:50:36 -75.868917 3.297602 BFGS: 8 17:50:36 -76.392480 3.322951 BFGS: 9 17:50:37 -76.916362 3.352008 BFGS: 10 17:50:38 -77.440421 3.383513 BFGS: 11 17:50:39 -77.964175 3.414584 BFGS: 12 17:50:39 -78.486688 3.442167 BFGS: 13 17:50:39 -79.006776 3.464339 BFGS: 14 17:50:39 -79.525176 3.480069 BFGS: 15 17:50:40 -80.041033 3.489285 BFGS: 16 17:50:40 -80.553432 3.492632 BFGS: 17 17:50:40 -81.061725 3.492204 BFGS: 18 17:50:40 -81.565774 3.489683 BFGS: 19 17:50:41 -82.065642 3.485989 BFGS: 20 17:50:41 -82.561366 3.481234 BFGS: 21 17:50:41 -83.052824 3.475195 BFGS: 22 17:50:42 -83.539713 3.467396 BFGS: 23 17:50:42 -84.021545 3.457010 BFGS: 24 17:50:43 -84.497700 3.443449 BFGS: 25 17:50:43 -84.967657 3.426511 BFGS: 26 17:50:44 -85.431239 3.406173 BFGS: 27 17:50:44 -85.888585 3.382622 BFGS: 28 17:50:45 -86.340004 3.356201 BFGS: 29 17:50:45 -86.785873 3.327190 BFGS: 30 17:50:46 -87.226558 3.295852 BFGS: 31 17:50:46 -87.662399 3.262732 BFGS: 32 17:50:46 -88.093698 3.228331 BFGS: 33 17:50:47 -88.520705 3.193160 BFGS: 34 17:50:47 -88.943652 3.158118 BFGS: 35 17:50:48 -89.362835 3.124080 BFGS: 36 17:50:48 -89.778545 3.091208 BFGS: 37 17:50:48 -90.191011 3.059621 BFGS: 38 17:50:49 -90.600389 3.029348 BFGS: 39 17:50:49 -91.006748 3.000276 BFGS: 40 17:50:50 -91.410064 2.972265 BFGS: 41 17:50:50 -91.810232 2.945079 BFGS: 42 17:50:51 -92.207043 2.918213 BFGS: 43 17:50:51 -92.600204 2.891344 BFGS: 44 17:50:52 -92.989380 2.864232 BFGS: 45 17:50:53 -93.374220 2.836692 BFGS: 46 17:50:53 -93.754387 2.808620 BFGS: 47 17:50:54 -94.129580 2.780109 BFGS: 48 17:50:54 -94.499611 2.752394 BFGS: 49 17:50:55 -94.864437 2.726324 BFGS: 50 17:50:55 -95.224117 2.702095 BFGS: 51 17:50:55 -95.578780 2.679527 BFGS: 52 17:50:56 -95.928592 2.658135 BFGS: 53 17:50:56 -96.273735 2.637336 BFGS: 54 17:50:56 -96.614393 2.616493 BFGS: 55 17:50:57 -96.950729 2.594907 BFGS: 56 17:50:57 -97.282879 2.572626 BFGS: 57 17:50:58 -97.611002 2.552953 BFGS: 58 17:50:58 -97.935133 2.538007 BFGS: 59 17:50:58 -98.255186 2.527904 BFGS: 60 17:50:59 -98.571055 2.521490 BFGS: 61 17:50:59 -98.882719 2.516976 BFGS: 62 17:50:59 -99.190272 2.512435 BFGS: 63 17:51:00 -99.493887 2.506460 BFGS: 64 17:51:00 -99.793772 2.497549 BFGS: 65 17:51:00 -100.090120 2.484428 BFGS: 66 17:51:01 -100.383105 2.466123 BFGS: 67 17:51:02 -100.672869 2.441967 BFGS: 68 17:51:02 -100.959495 2.410807 BFGS: 69 17:51:02 -101.242723 2.367899 BFGS: 70 17:51:03 -101.521992 2.312184 BFGS: 71 17:51:03 -101.796714 2.243606 BFGS: 72 17:51:04 -102.066267 2.162320 BFGS: 73 17:51:04 -102.330016 2.068522 BFGS: 74 17:51:04 -102.587610 1.963878 BFGS: 75 17:51:05 -102.839562 1.854307 BFGS: 76 17:51:05 -103.086489 1.741263 BFGS: 77 17:51:06 -103.328591 1.625889 BFGS: 78 17:51:06 -103.565608 1.508906 BFGS: 79 17:51:06 -103.796935 1.489918 BFGS: 80 17:51:07 -104.021817 1.500199 BFGS: 81 17:51:07 -104.237934 1.509571 BFGS: 82 17:51:07 -104.443671 1.517368 BFGS: 83 17:51:08 -104.638736 1.523092 BFGS: 84 17:51:08 -104.823121 1.526299 BFGS: 85 17:51:09 -104.997117 1.526615 BFGS: 86 17:51:09 -105.161211 1.524330 BFGS: 87 17:51:10 -105.316143 1.521268 BFGS: 88 17:51:10 -105.463142 1.518400 BFGS: 89 17:51:10 -105.602712 1.516149 BFGS: 90 17:51:10 -105.735265 1.512493 BFGS: 91 17:51:10 -105.861365 1.504386 BFGS: 92 17:51:11 -105.981913 1.489581 BFGS: 93 17:51:11 -106.098488 1.465068 BFGS: 94 17:51:12 -106.212470 1.428827 BFGS: 95 17:51:12 -106.324458 1.379648 BFGS: 96 17:51:13 -106.435298 1.314384 BFGS: 97 17:51:13 -106.549040 1.227531 BFGS: 98 17:51:14 -106.671133 1.109477 BFGS: 99 17:51:14 -106.814371 1.055195 BFGS: 100 17:51:15 -107.005227 0.955709 BFGS: 101 17:51:15 -107.127615 0.886479 BFGS: 102 17:51:15 -107.233547 0.829207 BFGS: 103 17:51:16 -107.324760 0.775735 BFGS: 104 17:51:16 -107.398040 0.722973 BFGS: 105 17:51:17 -107.451780 0.669709 BFGS: 106 17:51:18 -107.485787 0.615001 BFGS: 107 17:51:18 -107.501374 0.557030 BFGS: 108 17:51:18 -107.505640 0.538695 BFGS: 109 17:51:19 -107.524106 0.468253 BFGS: 110 17:51:19 -107.546171 0.449125 BFGS: 111 17:51:20 -107.567734 0.405571 BFGS: 112 17:51:20 -107.579685 0.349204 BFGS: 113 17:51:21 -107.589240 0.347304 BFGS: 114 17:51:21 -107.601265 0.357609 BFGS: 115 17:51:21 -107.621273 0.356105 BFGS: 116 17:51:22 -107.643116 0.328339 BFGS: 117 17:51:22 -107.660769 0.281860 BFGS: 118 17:51:23 -107.674743 0.300270 BFGS: 119 17:51:23 -107.692716 0.379946 BFGS: 120 17:51:24 -107.725149 0.437883 BFGS: 121 17:51:24 -107.771724 0.402379 BFGS: 122 17:51:24 -107.801461 0.305106 BFGS: 123 17:51:25 -107.823651 0.256179 BFGS: 124 17:51:25 -107.842000 0.254612 BFGS: 125 17:51:25 -107.859016 0.243755 BFGS: 126 17:51:26 -107.877374 0.225752 BFGS: 127 17:51:26 -107.898729 0.208181 BFGS: 128 17:51:26 -107.921159 0.281028 BFGS: 129 17:51:27 -107.946198 0.329942 BFGS: 130 17:51:27 -107.980487 0.318898 BFGS: 131 17:51:27 -108.009700 0.293411 BFGS: 132 17:51:28 -108.034360 0.298970 BFGS: 133 17:51:28 -108.051044 0.324277 BFGS: 134 17:51:29 -108.064977 0.303831 BFGS: 135 17:51:29 -108.087031 0.276034 BFGS: 136 17:51:29 -108.105222 0.263541 BFGS: 137 17:51:30 -108.123339 0.254428 BFGS: 138 17:51:30 -108.138825 0.288739 BFGS: 139 17:51:30 -108.164169 0.338677 BFGS: 140 17:51:31 -108.200835 0.387254 BFGS: 141 17:51:31 -108.249976 0.395193 BFGS: 142 17:51:31 -108.289259 0.392352 BFGS: 143 17:51:32 -108.321227 0.370405 BFGS: 144 17:51:32 -108.347202 0.304655 BFGS: 145 17:51:32 -108.358028 0.229752 BFGS: 146 17:51:32 -108.368159 0.131400 BFGS: 147 17:51:32 -108.374787 0.107743 BFGS: 148 17:51:32 -108.379784 0.098277 BFGS: 149 17:51:32 -108.385017 0.068286 BFGS: 150 17:51:32 -108.390323 0.057124 BFGS: 151 17:51:32 -108.393250 0.029379 BFGS: 152 17:51:32 -108.394043 0.012420 BFGS: 153 17:51:32 -108.394150 0.004505 BFGS: 154 17:51:33 -108.394169 0.002542 BFGS: 155 17:51:33 -108.394174 0.000841 BFGS: 156 17:51:33 -108.394175 0.000221 BFGS: 157 17:51:33 -108.394175 0.000072 BFGS: 158 17:51:33 -108.394175 0.000028 BFGS: 159 17:51:33 -108.394175 0.000011 BFGS: 160 17:51:34 -108.394175 0.000002 BFGS: 161 17:51:34 -108.394175 0.000000 BFGS: 162 17:51:34 -108.394175 0.000000 BFGS: 163 17:51:34 -108.394175 0.000000 Minimization converged after 163 steps. Maximum force component: 3.2132749439766196e-09 eV/Angstrom Maximum stress component: 2.395708298743269e-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 = [[4.07525056e-01 4.07525056e-01 1.28987530e-32] [5.92474944e-01 5.92474944e-01 0.00000000e+00] [9.24749444e-02 9.07525056e-01 5.00000000e-01] [9.07525056e-01 9.24749444e-02 5.00000000e-01] [4.81563341e-01 1.34600865e-01 0.00000000e+00] [5.18436659e-01 8.65399135e-01 2.45076307e-32] [3.65399135e-01 9.81563341e-01 5.00000000e-01] [6.34600865e-01 1.84366586e-02 5.00000000e-01] [1.84366586e-02 6.34600865e-01 5.00000000e-01] [9.81563341e-01 3.65399135e-01 5.00000000e-01] [1.34600865e-01 4.81563341e-01 0.00000000e+00] [8.65399135e-01 5.18436659e-01 1.54785036e-32] [7.76019574e-01 2.74940289e-02 0.00000000e+00] [2.23980426e-01 9.72505971e-01 5.15950119e-33] [4.72505971e-01 2.76019574e-01 5.00000000e-01] [5.27494029e-01 7.23980426e-01 5.00000000e-01] [7.23980426e-01 5.27494029e-01 5.00000000e-01] [2.76019574e-01 4.72505971e-01 5.00000000e-01] [2.74940289e-02 7.76019574e-01 3.86962590e-33] [9.72505971e-01 2.23980426e-01 0.00000000e+00] [2.15781790e-01 2.15781790e-01 2.57666578e-01] [7.84218210e-01 7.84218210e-01 2.57666578e-01] [2.84218210e-01 7.15781790e-01 7.57666578e-01] [7.15781790e-01 2.84218210e-01 7.57666578e-01] [2.84218210e-01 7.15781790e-01 2.42333422e-01] [7.15781790e-01 2.84218210e-01 2.42333422e-01] [2.15781790e-01 2.15781790e-01 7.42333422e-01] [7.84218210e-01 7.84218210e-01 7.42333422e-01]] cellpar = Cell([[8.78829250933769, 3.2051300427056393e-35, 1.6559384528625545e-31], [-1.6669641012408718e-35, 8.78829250933772, 6.068862253771567e-17], [1.4014489408495505e-31, 3.199909846825817e-17, 4.777962511936328]]) forces = [[ 5.95592285e-10 5.95592285e-10 4.11291286e-27] [-5.95592285e-10 -5.95592285e-10 -4.11285397e-27] [-5.95592285e-10 5.95592285e-10 4.11299384e-27] [ 5.95592285e-10 -5.95592285e-10 -4.11293495e-27] [-3.54802195e-10 5.26751542e-10 3.63754821e-27] [ 3.54802195e-10 -5.26751542e-10 -3.63754683e-27] [-5.26751542e-10 -3.54802195e-10 -2.45012970e-27] [ 5.26751542e-10 3.54802195e-10 2.45012970e-27] [ 3.54802195e-10 5.26751542e-10 3.63754683e-27] [-3.54802195e-10 -5.26751542e-10 -3.63754683e-27] [ 5.26751542e-10 -3.54802195e-10 -2.45013706e-27] [-5.26751542e-10 3.54802195e-10 2.45013522e-27] [ 3.21327494e-09 1.47470175e-09 1.01837028e-26] [-3.21327494e-09 -1.47470175e-09 -1.01837028e-26] [-1.47470175e-09 3.21327494e-09 2.21896608e-26] [ 1.47470175e-09 -3.21327494e-09 -2.21896608e-26] [-3.21327494e-09 1.47470175e-09 1.01837322e-26] [ 3.21327494e-09 -1.47470175e-09 -1.01837322e-26] [ 1.47470175e-09 3.21327494e-09 2.21896608e-26] [-1.47470175e-09 -3.21327494e-09 -2.21896608e-26] [ 8.26787597e-11 8.26787597e-11 -5.50157272e-10] [-8.26787597e-11 -8.26787597e-11 -5.50157272e-10] [-8.26787597e-11 8.26787597e-11 -5.50157272e-10] [ 8.26787597e-11 -8.26787597e-11 -5.50157272e-10] [-8.26787597e-11 8.26787597e-11 5.50157272e-10] [ 8.26787597e-11 -8.26787597e-11 5.50157272e-10] [ 8.26787597e-11 8.26787597e-11 5.50157272e-10] [-8.26787597e-11 -8.26787597e-11 5.50157272e-10]] stress = [ 2.39570830e-10 2.39570830e-10 8.34180180e-11 -1.24253864e-25 1.46771997e-34 -2.97432918e-50] energy per atom = -3.871220544678324 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0