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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 10:56:38 -31.145996 10.205840 BFGS: 1 10:56:38 -32.594660 10.158528 BFGS: 2 10:56:39 -33.999718 9.937428 BFGS: 3 10:56:39 -35.355195 9.409718 BFGS: 4 10:56:39 -36.622362 8.560663 BFGS: 5 10:56:40 -37.754408 7.328853 BFGS: 6 10:56:40 -38.679862 5.620509 BFGS: 7 10:56:40 -39.311030 3.294387 BFGS: 8 10:56:41 -39.561171 0.226806 BFGS: 9 10:56:41 -39.561693 0.079905 BFGS: 10 10:56:41 -39.561900 0.167429 BFGS: 11 10:56:42 -39.563655 0.287834 BFGS: 12 10:56:42 -39.573325 0.406737 BFGS: 13 10:56:42 -39.609727 0.787003 BFGS: 14 10:56:43 -39.721657 1.439326 BFGS: 15 10:56:43 -39.898243 2.098885 BFGS: 16 10:56:44 -40.140688 2.786216 BFGS: 17 10:56:44 -40.452562 3.493616 BFGS: 18 10:56:44 -40.839005 4.288764 BFGS: 19 10:56:45 -41.300224 5.125388 BFGS: 20 10:56:45 -41.843366 6.036011 BFGS: 21 10:56:46 -42.477167 6.937032 BFGS: 22 10:56:46 -43.208070 7.885130 BFGS: 23 10:56:46 -44.040741 8.906986 BFGS: 24 10:56:47 -44.974363 9.801829 BFGS: 25 10:56:47 -46.013528 10.653191 BFGS: 26 10:56:48 -47.136707 11.120138 BFGS: 27 10:56:48 -48.323555 11.111058 BFGS: 28 10:56:48 -49.493786 9.985530 BFGS: 29 10:56:49 -50.539202 6.959617 BFGS: 30 10:56:49 -51.190609 1.785992 BFGS: 31 10:56:49 -51.222640 1.413765 BFGS: 32 10:56:50 -51.230704 0.136460 BFGS: 33 10:56:50 -51.230961 0.071971 BFGS: 34 10:56:50 -51.230988 0.002090 BFGS: 35 10:56:51 -51.230988 0.000022 BFGS: 36 10:56:51 -51.230988 0.000001 BFGS: 37 10:56:51 -51.230988 0.000000 BFGS: 38 10:56:52 -51.230988 0.000000 Minimization converged after 38 steps. Maximum force component: 1.6913623358317568e-10 eV/Angstrom Maximum stress component: 3.560297901522502e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 5.00000000e-01] [6.66666663e-01 3.33333337e-01 1.00000000e+00] [6.66666663e-01 3.33333337e-01 5.00000000e-01] [3.33333330e-01 6.66666670e-01 1.07691633e-13]] cellpar = Cell([[3.688273443836346, 2.9926523174598573e-17, 3.123327944682316e-35], [-1.844136721918173, 3.1941384984657955, 2.2061345721156277e-35], [3.3344883362276295e-35, 1.1766663792673788e-34, 4.278311037198998]]) forces = [[ 1.31823702e-45 4.65176369e-45 1.69136234e-10] [ 7.27383682e-31 -1.25986549e-30 1.69136234e-10] [ 1.93968982e-30 -4.63602512e-45 -1.69136234e-10] [ 2.42461227e-31 -4.19955165e-31 -1.69136234e-10]] stress = [ 9.14543060e-12 9.14543060e-12 -3.56029790e-11 -1.80394942e-33 -3.12453205e-33 4.33612237e-27] energy per atom = -12.807747079674114 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hP4_194_f, while relaxed is A_hP2_191_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.