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 11:13:51 -84.764116 7.8104 BFGS: 1 11:13:51 -85.785744 7.7433 BFGS: 2 11:13:51 -86.795164 7.6628 BFGS: 3 11:13:51 -87.793704 7.5687 BFGS: 4 11:13:51 -88.782126 7.4595 BFGS: 5 11:13:51 -89.760934 7.3348 BFGS: 6 11:13:51 -90.730442 7.1963 BFGS: 7 11:13:51 -91.690833 7.0398 BFGS: 8 11:13:51 -92.641948 6.8662 BFGS: 9 11:13:51 -93.583316 6.6689 BFGS: 10 11:13:51 -94.514836 6.4606 BFGS: 11 11:13:51 -95.431503 6.2218 BFGS: 12 11:13:51 -96.290955 5.9721 BFGS: 13 11:13:51 -97.095454 5.7155 BFGS: 14 11:13:51 -97.847666 5.5841 BFGS: 15 11:13:52 -98.550740 5.5890 BFGS: 16 11:13:52 -99.207222 5.5798 BFGS: 17 11:13:52 -99.821058 5.5666 BFGS: 18 11:13:52 -100.396072 5.5507 BFGS: 19 11:13:52 -100.935191 5.5296 BFGS: 20 11:13:52 -101.443625 5.5059 BFGS: 21 11:13:52 -101.922010 5.4803 BFGS: 22 11:13:52 -102.374056 5.4561 BFGS: 23 11:13:52 -102.800883 5.4250 BFGS: 24 11:13:52 -103.205067 5.3890 BFGS: 25 11:13:52 -103.588873 5.3551 BFGS: 26 11:13:52 -103.954057 5.3124 BFGS: 27 11:13:52 -104.302335 5.2672 BFGS: 28 11:13:52 -104.635334 5.2221 BFGS: 29 11:13:53 -104.954497 5.1804 BFGS: 30 11:13:53 -105.261660 5.1397 BFGS: 31 11:13:53 -105.557619 5.0872 BFGS: 32 11:13:53 -105.843307 5.0377 BFGS: 33 11:13:53 -106.119585 4.9846 BFGS: 34 11:13:53 -106.387208 4.9282 BFGS: 35 11:13:53 -106.646907 4.8709 BFGS: 36 11:13:53 -106.899454 4.8153 BFGS: 37 11:13:53 -107.145513 4.7565 BFGS: 38 11:13:53 -107.386154 4.7083 BFGS: 39 11:13:54 -107.621605 4.6502 BFGS: 40 11:13:54 -107.852249 4.5994 BFGS: 41 11:13:54 -108.078879 4.5419 BFGS: 42 11:13:54 -108.301574 4.4815 BFGS: 43 11:13:54 -108.520938 4.4334 BFGS: 44 11:13:54 -108.737344 4.3731 BFGS: 45 11:13:54 -108.950850 4.3135 BFGS: 46 11:13:54 -109.161827 4.2537 BFGS: 47 11:13:55 -109.370457 4.1928 BFGS: 48 11:13:55 -109.577520 4.1443 BFGS: 49 11:13:55 -109.782832 4.0893 BFGS: 50 11:13:55 -109.986539 4.0270 BFGS: 51 11:13:55 -110.188679 3.9697 BFGS: 52 11:13:55 -110.389551 3.9079 BFGS: 53 11:13:55 -110.589176 3.8586 BFGS: 54 11:13:55 -110.788118 3.7952 BFGS: 55 11:13:55 -110.985775 3.7300 BFGS: 56 11:13:55 -111.182317 3.6770 BFGS: 57 11:13:56 -111.378157 3.6102 BFGS: 58 11:13:56 -111.572772 3.5424 BFGS: 59 11:13:56 -111.766154 3.4740 BFGS: 60 11:13:56 -111.958450 3.4095 BFGS: 61 11:13:56 -112.149538 3.3407 BFGS: 62 11:13:56 -112.339436 3.2732 BFGS: 63 11:13:56 -112.528061 3.1996 BFGS: 64 11:13:57 -112.715260 3.1249 BFGS: 65 11:13:57 -112.901133 3.0551 BFGS: 66 11:13:57 -113.085545 3.1199 BFGS: 67 11:13:57 -113.268382 3.1966 BFGS: 68 11:13:57 -113.449600 3.2709 BFGS: 69 11:13:57 -113.629158 3.3429 BFGS: 70 11:13:58 -113.807403 3.4117 BFGS: 71 11:13:58 -113.983881 3.4799 BFGS: 72 11:13:58 -114.158684 3.5453 BFGS: 73 11:13:58 -114.331838 3.6088 BFGS: 74 11:13:58 -114.503418 3.6699 BFGS: 75 11:13:58 -114.673381 3.7298 BFGS: 76 11:13:58 -114.841655 3.7886 BFGS: 77 11:13:58 -115.008282 3.8452 BFGS: 78 11:13:58 -115.173412 3.8990 BFGS: 79 11:13:58 -115.337278 3.9512 BFGS: 80 11:13:59 -115.499531 4.0033 BFGS: 81 11:13:59 -115.660312 4.0535 BFGS: 82 11:13:59 -115.819667 4.1018 BFGS: 83 11:13:59 -115.977641 4.1482 BFGS: 84 11:13:59 -116.134274 4.1918 BFGS: 85 11:13:59 -116.289599 4.2332 BFGS: 86 11:13:59 -116.443632 4.2724 BFGS: 87 11:13:59 -116.596413 4.3083 BFGS: 88 11:13:59 -116.747906 4.3429 BFGS: 89 11:13:59 -116.898257 4.3710 BFGS: 90 11:13:59 -117.047336 4.3962 BFGS: 91 11:13:59 -117.195129 4.4216 BFGS: 92 11:14:00 -117.341594 4.4426 BFGS: 93 11:14:00 -117.486688 4.4588 BFGS: 94 11:14:00 -117.630542 4.4792 BFGS: 95 11:14:00 -117.773039 4.4833 BFGS: 96 11:14:00 -117.914011 4.4802 BFGS: 97 11:14:00 -118.053417 4.4686 BFGS: 98 11:14:00 -118.191794 4.4654 BFGS: 99 11:14:00 -118.328675 4.4328 BFGS: 100 11:14:01 -118.464038 4.3876 BFGS: 101 11:14:01 -118.597819 4.3272 BFGS: 102 11:14:01 -118.730422 4.2478 BFGS: 103 11:14:01 -118.862243 4.1454 BFGS: 104 11:14:01 -118.993954 4.0147 BFGS: 105 11:14:01 -119.126435 3.8489 BFGS: 106 11:14:01 -119.261419 3.6415 BFGS: 107 11:14:01 -119.401732 3.3696 BFGS: 108 11:14:02 -119.549892 3.0038 BFGS: 109 11:14:02 -119.713927 2.4868 BFGS: 110 11:14:02 -119.859124 2.3233 BFGS: 111 11:14:02 -119.992787 2.0305 BFGS: 112 11:14:02 -120.108712 1.3792 BFGS: 113 11:14:02 -120.167377 0.5226 BFGS: 114 11:14:02 -120.179633 0.1637 BFGS: 115 11:14:02 -120.184382 0.0776 BFGS: 116 11:14:03 -120.185045 0.0788 BFGS: 117 11:14:03 -120.185537 0.0795 BFGS: 118 11:14:03 -120.186791 0.0807 BFGS: 119 11:14:03 -120.188877 0.0928 BFGS: 120 11:14:03 -120.191651 0.1033 BFGS: 121 11:14:03 -120.194225 0.1437 BFGS: 122 11:14:03 -120.196724 0.1560 BFGS: 123 11:14:03 -120.199804 0.1459 BFGS: 124 11:14:04 -120.206153 0.2341 BFGS: 125 11:14:04 -120.214802 0.2707 BFGS: 126 11:14:04 -120.222062 0.2067 BFGS: 127 11:14:04 -120.225384 0.0538 BFGS: 128 11:14:04 -120.225923 0.0414 BFGS: 129 11:14:04 -120.226291 0.0239 BFGS: 130 11:14:04 -120.226338 0.0232 BFGS: 131 11:14:04 -120.226557 0.0191 BFGS: 132 11:14:04 -120.226747 0.0126 BFGS: 133 11:14:04 -120.226860 0.0120 BFGS: 134 11:14:05 -120.226882 0.0125 BFGS: 135 11:14:05 -120.226890 0.0114 BFGS: 136 11:14:05 -120.226902 0.0087 BFGS: 137 11:14:05 -120.226917 0.0047 BFGS: 138 11:14:05 -120.226926 0.0023 BFGS: 139 11:14:05 -120.226927 0.0005 BFGS: 140 11:14:05 -120.226928 0.0001 BFGS: 141 11:14:05 -120.226928 0.0000 BFGS: 142 11:14:05 -120.226928 0.0000 BFGS: 143 11:14:06 -120.226928 0.0000 BFGS: 144 11:14:06 -120.226928 0.0000 BFGS: 145 11:14:06 -120.226928 0.0000 Minimization converged after 145 steps. Maximum force component: 9.320992602345436e-09 eV/Angstrom Maximum stress component: 1.8156036781124837e-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 0.00000000e+00 7.95960897e-01] [0.00000000e+00 0.00000000e+00 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 1.11739920e-31] [0.00000000e+00 0.00000000e+00 3.89564609e-01] [0.00000000e+00 0.00000000e+00 6.10435391e-01] [3.33333333e-01 6.66666667e-01 7.93521735e-01] [3.33333333e-01 6.66666667e-01 2.06478265e-01]] cellpar = Cell([[4.110529587107423, -4.143281964875304e-17, -6.256820008146146e-16], [-2.0552647935537114, 3.5598230454425863, -4.198989450569943e-15], [-3.3225217014423492e-15, -2.677394469709151e-14, 14.119589561411356]]) forces = [[ 5.40439349e-30 -1.87213682e-30 1.55017765e-45] [ 5.42811029e-25 4.37414523e-24 -2.30676264e-09] [-5.42811029e-25 -4.37414523e-24 2.30676264e-09] [-2.19335097e-24 -1.76747145e-23 9.32099260e-09] [ 2.19334557e-24 1.76747163e-23 -9.32099260e-09] [-6.75549186e-32 1.17008551e-31 -1.38017442e-46] [-1.39051273e-24 -1.12051953e-23 5.90920715e-09] [ 1.39051111e-24 1.12051963e-23 -5.90920715e-09] [-1.41084096e-24 -1.13689738e-23 5.99557687e-09] [ 1.41083191e-24 1.13689782e-23 -5.99557687e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.16259640e-24 9.36861982e-24 -4.94066309e-09] [-1.16260829e-24 -9.36861421e-24 4.94066309e-09] [ 1.31198503e-24 1.05723958e-23 -5.57549109e-09] [-1.31198503e-24 -1.05723958e-23 5.57549109e-09]] stress = [ 2.22881073e-11 2.22881073e-11 1.81560368e-10 3.75323152e-25 -1.45424754e-25 -7.95008234e-27] energy per atom = -8.015128505793763 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0