element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 15:27:38 -84.867737 0.231007 BFGS: 1 15:27:49 -84.872899 0.193861 BFGS: 2 15:28:04 -84.884864 0.055940 BFGS: 3 15:28:14 -84.885346 0.058288 BFGS: 4 15:28:23 -84.886257 0.060357 BFGS: 5 15:28:32 -84.887409 0.060644 BFGS: 6 15:28:36 -84.888117 0.058235 BFGS: 7 15:28:45 -84.888654 0.054817 BFGS: 8 15:28:52 -84.889354 0.050639 BFGS: 9 15:28:53 -84.890453 0.051270 BFGS: 10 15:29:00 -84.891687 0.051669 BFGS: 11 15:29:06 -84.892533 0.042551 BFGS: 12 15:29:15 -84.892970 0.043152 BFGS: 13 15:29:24 -84.893425 0.041700 BFGS: 14 15:29:33 -84.894099 0.035609 BFGS: 15 15:29:42 -84.894709 0.035276 BFGS: 16 15:29:51 -84.895036 0.031924 BFGS: 17 15:30:00 -84.895201 0.024558 BFGS: 18 15:30:04 -84.895376 0.025612 BFGS: 19 15:30:13 -84.895618 0.025191 BFGS: 20 15:30:22 -84.895826 0.017435 BFGS: 21 15:30:31 -84.895918 0.012485 BFGS: 22 15:30:40 -84.895943 0.009639 BFGS: 23 15:30:41 -84.895963 0.008171 BFGS: 24 15:30:44 -84.895991 0.007888 BFGS: 25 15:30:45 -84.896012 0.006897 BFGS: 26 15:30:54 -84.896021 0.005643 BFGS: 27 15:31:00 -84.896025 0.005835 BFGS: 28 15:31:09 -84.896029 0.005832 BFGS: 29 15:31:12 -84.896034 0.005563 BFGS: 30 15:31:15 -84.896038 0.005078 BFGS: 31 15:31:15 -84.896041 0.004537 BFGS: 32 15:31:18 -84.896044 0.004665 BFGS: 33 15:31:25 -84.896050 0.005670 BFGS: 34 15:31:28 -84.896057 0.004944 BFGS: 35 15:31:32 -84.896062 0.002633 BFGS: 36 15:31:37 -84.896064 0.002442 BFGS: 37 15:31:40 -84.896065 0.001938 BFGS: 38 15:31:45 -84.896066 0.001334 BFGS: 39 15:31:47 -84.896067 0.001453 BFGS: 40 15:31:48 -84.896067 0.001516 BFGS: 41 15:31:57 -84.896067 0.001526 BFGS: 42 15:32:06 -84.896068 0.001504 BFGS: 43 15:32:08 -84.896068 0.001523 BFGS: 44 15:32:11 -84.896070 0.001958 BFGS: 45 15:32:20 -84.896071 0.001696 BFGS: 46 15:32:21 -84.896072 0.000950 BFGS: 47 15:32:30 -84.896072 0.000792 BFGS: 48 15:32:39 -84.896072 0.000737 BFGS: 49 15:32:44 -84.896072 0.000735 BFGS: 50 15:32:53 -84.896072 0.000696 BFGS: 51 15:32:55 -84.896073 0.000656 BFGS: 52 15:32:57 -84.896073 0.000669 BFGS: 53 15:33:02 -84.896073 0.000397 BFGS: 54 15:33:08 -84.896073 0.000456 BFGS: 55 15:33:12 -84.896073 0.000465 BFGS: 56 15:33:21 -84.896073 0.000456 BFGS: 57 15:33:27 -84.896073 0.000409 BFGS: 58 15:33:32 -84.896074 0.000296 BFGS: 59 15:33:41 -84.896074 0.000218 BFGS: 60 15:33:50 -84.896074 0.000093 BFGS: 61 15:33:55 -84.896074 0.000015 BFGS: 62 15:33:58 -84.896074 0.000002 BFGS: 63 15:33:58 -84.896074 0.000000 BFGS: 64 15:34:06 -84.896074 0.000000 Minimization converged after 64 steps. Maximum force component: 4.805802359014089e-09 eV/Angstrom Maximum stress component: 2.0857002171608867e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.94494454 0. 0.87250611] [0.05505546 0. 0.12749389] [0.44494454 0.5 0.87250611] [0.55505546 0.5 0.12749389] [0.43954271 0. 0.65205223] [0.56045729 0. 0.34794777] [0.93954271 0.5 0.65205223] [0.06045729 0.5 0.34794777] [0.78659632 0. 0.05951147] [0.21340368 0. 0.94048853] [0.28659632 0.5 0.05951147] [0.71340368 0.5 0.94048853] [0.27247588 0. 0.58173841] [0.72752412 0. 0.41826159] [0.77247588 0.5 0.58173841] [0.22752412 0.5 0.41826159]] cellpar = Cell([[13.9149296578156, 2.2396438706661303e-19, -0.1046596801740978], [6.42226766056879e-20, 3.871912404974831, -2.584916968391511e-19], [0.7111893368999817, -4.2123570321911254e-19, 6.34774748925495]]) forces = [[-4.80580236e-09 2.94420234e-29 -1.53189508e-09] [ 4.80580236e-09 -2.94420234e-29 1.53189508e-09] [-4.80580236e-09 2.93465734e-29 -1.53189508e-09] [ 4.80580236e-09 -2.94420234e-29 1.53189508e-09] [ 9.09628021e-10 2.65396729e-29 -1.81554865e-10] [-9.09628021e-10 -2.64442229e-29 1.81554865e-10] [ 9.09628021e-10 2.65396729e-29 -1.81554865e-10] [-9.09628021e-10 -2.65396729e-29 1.81554865e-10] [ 1.08514760e-09 -1.13661379e-29 4.15177823e-10] [-1.08514760e-09 1.12229629e-29 -4.15177823e-10] [ 1.08514760e-09 -1.12587566e-29 4.15177823e-10] [-1.08514760e-09 1.13661379e-29 -4.15177823e-10] [ 3.64594151e-09 -9.07702339e-29 2.17820883e-09] [-3.64594151e-09 9.07702339e-29 -2.17820883e-09] [ 3.64594151e-09 -9.07702339e-29 2.17820883e-09] [-3.64594151e-09 9.07702339e-29 -2.17820883e-09]] stress = [ 2.08570022e-10 -5.93008517e-11 4.62143189e-11 -1.12952045e-31 6.87601889e-12 -3.53600787e-30] energy per atom = -3.2058636106600495 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0