element(s): ['Si'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8496', '1.6527431', '0.56294015'] model name: TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.56294015]] spacegroup = 194 cell = [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]] ========================================= Step Time Energy fmax BFGS: 0 05:13:07 -21.647351 0.932811 BFGS: 1 05:15:54 -21.596540 1.157657 BFGS: 2 05:18:27 -21.301238 1.888369 BFGS: 3 05:20:47 -20.736808 2.512382 BFGS: 4 05:23:07 -20.108796 2.352093 BFGS: 5 05:25:29 -19.544098 2.053849 BFGS: 6 05:27:55 -18.950365 2.338818 BFGS: 7 05:30:22 -18.350754 2.796185 BFGS: 8 05:32:52 -17.870220 3.238322 BFGS: 9 05:35:21 -17.466556 3.597224 BFGS: 10 05:38:10 -17.051462 4.551549 BFGS: 11 05:40:49 -16.451571 7.856040 BFGS: 12 05:43:52 -15.380003 13.660647 BFGS: 13 05:47:02 -13.754009 18.410160 BFGS: 14 05:50:09 -11.812802 19.279049 BFGS: 15 05:53:25 -10.256716 10.325127 BFGS: 16 05:56:39 -9.281983 11.072400 BFGS: 17 05:59:46 -7.909349 15.141573 BFGS: 18 06:03:00 -6.229283 18.454269 BFGS: 19 06:06:13 -4.190028 22.266014 BFGS: 20 06:09:25 -1.570261 28.426387 BFGS: 21 06:12:39 4.203784 67.127226 BFGS: 22 06:15:26 7.637468 66.961114 BFGS: 23 06:18:03 14.336263 94.987947 BFGS: 24 06:20:51 17.229887 55.260684 BFGS: 25 06:23:36 17.848479 62.261681 BFGS: 26 06:26:26 19.068493 65.186742 BFGS: 27 06:29:14 21.446558 65.550858 BFGS: 28 06:31:54 24.707110 52.456072 BFGS: 29 06:34:30 27.690913 34.728648 BFGS: 30 06:37:13 29.585337 18.682726 BFGS: 31 06:39:58 29.762381 18.384987 BFGS: 32 06:42:36 29.839893 9.234036 BFGS: 33 06:45:16 29.841482 9.251992 BFGS: 34 06:47:59 29.843248 9.851990 BFGS: 35 06:50:41 29.849616 10.699908 BFGS: 36 06:53:28 29.874241 12.440497 BFGS: 37 06:56:14 29.918857 13.485629 BFGS: 38 06:59:05 30.001424 12.896706 BFGS: 39 07:01:43 30.129709 10.544871 BFGS: 40 07:04:25 30.385720 9.705608 BFGS: 41 07:07:17 31.411630 31.120535 BFGS: 42 07:10:07 33.571914 54.864835 BFGS: 43 07:13:03 34.100372 28.831762 BFGS: 44 07:16:00 34.249879 7.621854 BFGS: 45 07:18:51 34.371060 15.758695 BFGS: 46 07:21:35 34.759854 53.993941 BFGS: 47 07:24:23 35.068165 90.693796 BFGS: 48 07:27:05 35.208253 141.739585 BFGS: 49 07:29:46 35.379703 158.207969 BFGS: 50 07:32:30 35.532664 169.731678 BFGS: 51 07:35:12 35.755874 171.397514 BFGS: 52 07:37:59 35.850453 171.393603 BFGS: 53 07:40:47 36.186165 166.620026 BFGS: 54 07:43:34 37.650186 45.167809 BFGS: 55 07:46:15 38.666597 93.972426 BFGS: 56 07:48:54 39.657261 42.446635 BFGS: 57 07:51:41 39.959067 9.145061 BFGS: 58 07:54:39 40.028219 6.425090 BFGS: 59 07:57:35 40.033098 1.425630 BFGS: 60 08:00:21 40.033460 0.029224 BFGS: 61 08:03:13 40.033460 0.000234 BFGS: 62 08:05:58 40.033460 0.000004 BFGS: 63 08:08:42 40.033460 0.000000 BFGS: 64 08:11:21 40.033460 0.000000 Minimization converged after 64 steps. Maximum force component: 2.4607014606962097e-09 eV/Angstrom Maximum stress component: 1.7844384995775766e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.48854585] [0.66666666 0.33333334 0.98854585] [0.66666666 0.33333334 0.51145415] [0.33333333 0.66666667 0.01145415]] cellpar = Cell([[2.91251313620681, 9.507622958955058e-17, 9.979297647250814e-33], [-1.456256568103405, 2.522310364810983, 8.981615913841133e-33], [4.445883824535641e-32, -1.13862813004273e-31, 7.441488954930423]]) forces = [[ 8.62277105e-16 -1.49350776e-15 -2.46070146e-09] [-8.62277105e-16 1.86688469e-16 -2.46070146e-09] [-8.62277105e-16 1.49350776e-15 2.46070146e-09] [ 1.72455421e-15 -1.86688469e-16 2.46070146e-09]] stress = [ 1.63017582e-11 1.63017582e-11 -1.78443850e-10 -1.97165357e-17 -6.83000831e-18 1.45763307e-28] energy per atom = 15.261706676005673 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0