element(s): ['Al', 'Ca', 'Si'] AFLOW prototype label: ABC_hP15_187_agh_f2i_cgh Parameter names: ['a', 'c/a', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2103', '5.1762582', '0.80814108', '0.3941704', '0.41104288', '0.79303978', '0.6991202', '0.90098577'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.80814108] [0.33333333 0.66666667 0.41104288] [0.66666667 0.33333333 0.5 ] [0.66666667 0.33333333 0.6991202 ] [0.66666667 0.33333333 0.90098577] [0.33333333 0.66666667 0. ] [0. 0. 0.3941704 ] [0.33333333 0.66666667 0.79303978]] spacegroup = 187 cell = [[4.2103, 0, 0], [-2.10515, 3.6462267575536, 0], [0, 0, 21.7936]] ========================================= Step Time Energy fmax BFGS: 0 20:03:01 -84.764116 7.810368 BFGS: 1 20:03:01 -85.785744 7.743295 BFGS: 2 20:03:01 -86.795164 7.662824 BFGS: 3 20:03:01 -87.793704 7.568748 BFGS: 4 20:03:01 -88.782126 7.459547 BFGS: 5 20:03:02 -89.760934 7.334772 BFGS: 6 20:03:02 -90.730442 7.196256 BFGS: 7 20:03:02 -91.690833 7.039845 BFGS: 8 20:03:02 -92.641948 6.866161 BFGS: 9 20:03:02 -93.583316 6.668881 BFGS: 10 20:03:03 -94.514836 6.460624 BFGS: 11 20:03:03 -95.431503 6.221786 BFGS: 12 20:03:03 -96.290955 5.972106 BFGS: 13 20:03:04 -97.095454 5.715493 BFGS: 14 20:03:04 -97.847666 5.584059 BFGS: 15 20:03:04 -98.550740 5.588961 BFGS: 16 20:03:04 -99.207222 5.579756 BFGS: 17 20:03:04 -99.821058 5.566579 BFGS: 18 20:03:05 -100.396072 5.550697 BFGS: 19 20:03:05 -100.935191 5.529638 BFGS: 20 20:03:05 -101.443625 5.505879 BFGS: 21 20:03:06 -101.922010 5.480322 BFGS: 22 20:03:06 -102.374056 5.456113 BFGS: 23 20:03:06 -102.800883 5.425005 BFGS: 24 20:03:06 -103.205067 5.388983 BFGS: 25 20:03:07 -103.588873 5.355120 BFGS: 26 20:03:07 -103.954057 5.312380 BFGS: 27 20:03:07 -104.302335 5.267234 BFGS: 28 20:03:07 -104.635334 5.222084 BFGS: 29 20:03:07 -104.954497 5.180353 BFGS: 30 20:03:08 -105.261660 5.139703 BFGS: 31 20:03:08 -105.557619 5.087157 BFGS: 32 20:03:08 -105.843307 5.037661 BFGS: 33 20:03:08 -106.119585 4.984617 BFGS: 34 20:03:09 -106.387208 4.928235 BFGS: 35 20:03:09 -106.646907 4.870884 BFGS: 36 20:03:10 -106.899454 4.815333 BFGS: 37 20:03:10 -107.145513 4.756534 BFGS: 38 20:03:10 -107.386154 4.708250 BFGS: 39 20:03:10 -107.621605 4.650239 BFGS: 40 20:03:10 -107.852249 4.599391 BFGS: 41 20:03:10 -108.078879 4.541871 BFGS: 42 20:03:10 -108.301574 4.481507 BFGS: 43 20:03:10 -108.520938 4.433415 BFGS: 44 20:03:10 -108.737344 4.373065 BFGS: 45 20:03:11 -108.950850 4.313491 BFGS: 46 20:03:11 -109.161827 4.253736 BFGS: 47 20:03:11 -109.370457 4.192762 BFGS: 48 20:03:11 -109.577520 4.144319 BFGS: 49 20:03:11 -109.782832 4.089308 BFGS: 50 20:03:11 -109.986539 4.026975 BFGS: 51 20:03:11 -110.188679 3.969692 BFGS: 52 20:03:11 -110.389551 3.907878 BFGS: 53 20:03:11 -110.589176 3.858622 BFGS: 54 20:03:11 -110.788118 3.795247 BFGS: 55 20:03:11 -110.985775 3.730030 BFGS: 56 20:03:11 -111.182317 3.677011 BFGS: 57 20:03:11 -111.378157 3.610208 BFGS: 58 20:03:11 -111.572772 3.542362 BFGS: 59 20:03:12 -111.766154 3.473970 BFGS: 60 20:03:12 -111.958450 3.409541 BFGS: 61 20:03:12 -112.149538 3.340734 BFGS: 62 20:03:12 -112.339436 3.273183 BFGS: 63 20:03:12 -112.528061 3.199640 BFGS: 64 20:03:12 -112.715260 3.124891 BFGS: 65 20:03:12 -112.901133 3.055118 BFGS: 66 20:03:12 -113.085545 3.119917 BFGS: 67 20:03:12 -113.268382 3.196550 BFGS: 68 20:03:12 -113.449600 3.270860 BFGS: 69 20:03:12 -113.629158 3.342904 BFGS: 70 20:03:13 -113.807403 3.411744 BFGS: 71 20:03:13 -113.983881 3.479852 BFGS: 72 20:03:13 -114.158684 3.545306 BFGS: 73 20:03:13 -114.331838 3.608813 BFGS: 74 20:03:13 -114.503418 3.669876 BFGS: 75 20:03:13 -114.673381 3.729821 BFGS: 76 20:03:14 -114.841655 3.788581 BFGS: 77 20:03:14 -115.008282 3.845160 BFGS: 78 20:03:14 -115.173412 3.898978 BFGS: 79 20:03:14 -115.337278 3.951250 BFGS: 80 20:03:14 -115.499531 4.003320 BFGS: 81 20:03:14 -115.660312 4.053533 BFGS: 82 20:03:15 -115.819667 4.101842 BFGS: 83 20:03:15 -115.977641 4.148175 BFGS: 84 20:03:15 -116.134274 4.191794 BFGS: 85 20:03:15 -116.289599 4.233243 BFGS: 86 20:03:15 -116.443632 4.272367 BFGS: 87 20:03:16 -116.596413 4.308325 BFGS: 88 20:03:16 -116.747906 4.342863 BFGS: 89 20:03:16 -116.898257 4.371004 BFGS: 90 20:03:16 -117.047336 4.396246 BFGS: 91 20:03:17 -117.195129 4.421599 BFGS: 92 20:03:17 -117.341594 4.442625 BFGS: 93 20:03:17 -117.486688 4.458761 BFGS: 94 20:03:18 -117.630542 4.479190 BFGS: 95 20:03:18 -117.773039 4.483309 BFGS: 96 20:03:18 -117.914011 4.480169 BFGS: 97 20:03:19 -118.053417 4.468650 BFGS: 98 20:03:19 -118.191794 4.465377 BFGS: 99 20:03:19 -118.328675 4.432835 BFGS: 100 20:03:19 -118.464038 4.387625 BFGS: 101 20:03:20 -118.597819 4.327162 BFGS: 102 20:03:20 -118.730422 4.247796 BFGS: 103 20:03:20 -118.862243 4.145447 BFGS: 104 20:03:21 -118.993954 4.014678 BFGS: 105 20:03:21 -119.126435 3.848903 BFGS: 106 20:03:22 -119.261419 3.641544 BFGS: 107 20:03:22 -119.401732 3.369617 BFGS: 108 20:03:23 -119.549892 3.003832 BFGS: 109 20:03:23 -119.713927 2.486821 BFGS: 110 20:03:23 -119.859124 2.323327 BFGS: 111 20:03:24 -119.992787 2.030541 BFGS: 112 20:03:24 -120.108712 1.379242 BFGS: 113 20:03:25 -120.167377 0.522573 BFGS: 114 20:03:25 -120.179633 0.163706 BFGS: 115 20:03:25 -120.184382 0.077560 BFGS: 116 20:03:25 -120.185045 0.078763 BFGS: 117 20:03:26 -120.185537 0.079530 BFGS: 118 20:03:26 -120.186791 0.080664 BFGS: 119 20:03:26 -120.188877 0.092758 BFGS: 120 20:03:26 -120.191651 0.103251 BFGS: 121 20:03:26 -120.194225 0.143742 BFGS: 122 20:03:27 -120.196724 0.155974 BFGS: 123 20:03:27 -120.199804 0.145947 BFGS: 124 20:03:27 -120.206153 0.234076 BFGS: 125 20:03:28 -120.214802 0.270738 BFGS: 126 20:03:28 -120.222062 0.206714 BFGS: 127 20:03:28 -120.225384 0.053845 BFGS: 128 20:03:29 -120.225923 0.041352 BFGS: 129 20:03:29 -120.226291 0.023931 BFGS: 130 20:03:29 -120.226338 0.023246 BFGS: 131 20:03:29 -120.226557 0.019148 BFGS: 132 20:03:30 -120.226747 0.012576 BFGS: 133 20:03:30 -120.226860 0.011953 BFGS: 134 20:03:30 -120.226882 0.012464 BFGS: 135 20:03:31 -120.226890 0.011440 BFGS: 136 20:03:31 -120.226902 0.008690 BFGS: 137 20:03:31 -120.226917 0.004725 BFGS: 138 20:03:32 -120.226926 0.002255 BFGS: 139 20:03:32 -120.226927 0.000477 BFGS: 140 20:03:33 -120.226928 0.000080 BFGS: 141 20:03:33 -120.226928 0.000011 BFGS: 142 20:03:34 -120.226928 0.000004 BFGS: 143 20:03:34 -120.226928 0.000001 BFGS: 144 20:03:34 -120.226928 0.000000 BFGS: 145 20:03:35 -120.226928 0.000000 Minimization converged after 145 steps. Maximum force component: 9.320953544241695e-09 eV/Angstrom Maximum stress component: 1.8156143266579557e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 8.86404628e-31 7.95960897e-01] [3.88334917e-32 2.21601157e-31 2.04039103e-01] [3.33333333e-01 6.66666667e-01 3.94104017e-01] [3.33333333e-01 6.66666667e-01 6.05895983e-01] [6.66666667e-01 3.33333333e-01 5.00000000e-01] [6.66666667e-01 3.33333333e-01 7.00439738e-01] [6.66666667e-01 3.33333333e-01 2.99560262e-01] [6.66666667e-01 3.33333333e-01 8.99288119e-01] [6.66666667e-01 3.33333333e-01 1.00711881e-01] [3.33333333e-01 6.66666667e-01 0.00000000e+00] [2.69579215e-30 4.43202314e-30 3.89564609e-01] [5.99012058e-30 1.06368555e-29 6.10435391e-01] [3.33333333e-01 6.66666667e-01 7.93521735e-01] [3.33333333e-01 6.66666667e-01 2.06478265e-01]] cellpar = Cell([[4.110529587107422, -5.933910346203722e-17, 6.033017324060902e-16], [-2.055264793553711, 3.5598230454425894, 4.239331569479605e-15], [3.2686971783560247e-15, 2.7245357935793917e-14, 14.119589561411356]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.34017001e-25 -4.45115326e-24 -2.30676030e-09] [ 5.34013218e-25 4.45115607e-24 2.30676030e-09] [ 2.15780934e-24 1.79858417e-23 9.32095354e-09] [-2.15780501e-24 -1.79858417e-23 -9.32095354e-09] [-5.40439349e-30 1.87213682e-30 1.59493376e-45] [ 1.36796397e-24 1.14023115e-23 5.90911423e-09] [-1.36796667e-24 -1.14023106e-23 -5.90911423e-09] [ 1.38797977e-24 1.15691731e-23 5.99558926e-09] [-1.38799058e-24 -1.15691656e-23 -5.99558926e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.14376893e-24 -9.53358240e-24 -4.94066809e-09] [ 1.14376893e-24 9.53358240e-24 4.94066809e-09] [-1.29072887e-24 -1.07585225e-23 -5.57547954e-09] [ 1.29072833e-24 1.07585235e-23 5.57547954e-09]] stress = [ 2.22917031e-11 2.22917031e-11 1.81561433e-10 -3.72703913e-25 1.38082131e-25 5.81416288e-26] energy per atom = -8.015128505793765 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0