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 15:42:31 -21.647351 0.932811 BFGS: 1 15:42:52 -21.596540 1.157657 BFGS: 2 15:43:10 -21.301238 1.888369 BFGS: 3 15:43:22 -20.736808 2.512382 BFGS: 4 15:43:34 -20.108796 2.352093 BFGS: 5 15:43:46 -19.544098 2.053849 BFGS: 6 15:43:56 -18.950365 2.338818 BFGS: 7 15:44:06 -18.350754 2.796185 BFGS: 8 15:44:18 -17.870220 3.238322 BFGS: 9 15:44:27 -17.466556 3.597224 BFGS: 10 15:44:38 -17.051462 4.551549 BFGS: 11 15:44:53 -16.451571 7.856040 BFGS: 12 15:45:05 -15.380003 13.660647 BFGS: 13 15:45:17 -13.754009 18.410160 BFGS: 14 15:45:25 -11.812802 19.279049 BFGS: 15 15:45:31 -10.256716 10.325127 BFGS: 16 15:45:37 -9.281983 11.072400 BFGS: 17 15:45:44 -7.909349 15.141573 BFGS: 18 15:45:50 -6.229283 18.454269 BFGS: 19 15:45:56 -4.190028 22.266014 BFGS: 20 15:46:02 -1.570261 28.426387 BFGS: 21 15:46:08 4.203784 67.127226 BFGS: 22 15:46:15 7.637468 66.961114 BFGS: 23 15:46:21 14.336263 94.987947 BFGS: 24 15:46:27 17.229887 55.260684 BFGS: 25 15:46:29 17.848479 62.261681 BFGS: 26 15:46:29 19.068493 65.186742 BFGS: 27 15:46:30 21.446558 65.550858 BFGS: 28 15:46:33 24.707110 52.456072 BFGS: 29 15:46:33 27.690913 34.728648 BFGS: 30 15:46:35 29.585337 18.682726 BFGS: 31 15:46:35 29.762381 18.384987 BFGS: 32 15:46:36 29.839893 9.234036 BFGS: 33 15:46:36 29.841482 9.251992 BFGS: 34 15:46:36 29.843248 9.851990 BFGS: 35 15:46:37 29.849616 10.699908 BFGS: 36 15:46:38 29.874241 12.440497 BFGS: 37 15:46:38 29.918857 13.485629 BFGS: 38 15:46:43 30.001424 12.896706 BFGS: 39 15:46:43 30.129709 10.544871 BFGS: 40 15:46:43 30.385720 9.705608 BFGS: 41 15:46:44 31.411630 31.120535 BFGS: 42 15:46:44 33.571914 54.864834 BFGS: 43 15:46:45 34.100372 28.831760 BFGS: 44 15:46:45 34.249879 7.621854 BFGS: 45 15:46:45 34.371060 15.758695 BFGS: 46 15:46:51 34.759854 53.993940 BFGS: 47 15:46:57 35.068165 90.693795 BFGS: 48 15:47:01 35.208253 141.739583 BFGS: 49 15:47:08 35.379703 158.207978 BFGS: 50 15:47:14 35.532665 169.731694 BFGS: 51 15:47:20 35.755875 171.397498 BFGS: 52 15:47:26 35.850454 171.393600 BFGS: 53 15:47:32 36.186161 166.620088 BFGS: 54 15:47:38 37.650186 45.166964 BFGS: 55 15:47:44 38.666599 93.972327 BFGS: 56 15:47:51 39.657262 42.447273 BFGS: 57 15:47:53 39.959065 9.145299 BFGS: 58 15:47:59 40.028219 6.425194 BFGS: 59 15:48:00 40.033098 1.425570 BFGS: 60 15:48:00 40.033460 0.029225 BFGS: 61 15:48:06 40.033460 0.000234 BFGS: 62 15:48:12 40.033460 0.000004 BFGS: 63 15:48:18 40.033460 0.000000 BFGS: 64 15:48:24 40.033460 0.000000 Minimization converged after 64 steps. Maximum force component: 2.461292999302265e-09 eV/Angstrom Maximum stress component: 1.7729018091638541e-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([[2.9125131362068095, 8.310971006690253e-17, 1.7905502028967595e-32], [-1.4562565681034048, 2.5223103648109846, 2.8922751082250926e-32], [-1.0032096318770239e-32, 9.246806450148167e-32, 7.441488954930383]]) forces = [[-4.52695480e-15 1.86688469e-15 -2.46129300e-09] [ 3.89372005e-15 -2.82366310e-15 -2.46129135e-09] [ 3.66467770e-15 -3.73376939e-16 2.46129300e-09] [-3.03144295e-15 2.82366310e-15 2.46129135e-09]] stress = [ 1.61524499e-11 1.61524616e-11 -1.77290181e-10 -3.15464571e-17 6.83000831e-18 5.03758698e-18] energy per atom = 15.261706676006384 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0