element(s): ['C'] AFLOW prototype label: A_hP2_191_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.4677', '1.6162824'] Parameter values for parameter set 1: ['2.4647', '1.3417049'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]] ========================================= Step Time Energy fmax BFGS: 0 17:58:39 -20.434386 31.878285 BFGS: 1 17:58:39 -22.571812 12.315474 BFGS: 2 17:58:39 -23.090538 3.919703 BFGS: 3 17:58:39 -23.192610 1.262378 BFGS: 4 17:58:39 -23.235328 1.387327 BFGS: 5 17:58:39 -23.290394 2.047250 BFGS: 6 17:58:39 -23.350818 3.033452 BFGS: 7 17:58:39 -23.430133 3.683836 BFGS: 8 17:58:39 -23.532126 4.123149 BFGS: 9 17:58:39 -23.662485 4.386034 BFGS: 10 17:58:40 -23.825381 4.509724 BFGS: 11 17:58:40 -24.024919 4.524716 BFGS: 12 17:58:40 -24.266118 5.031099 BFGS: 13 17:58:40 -24.556976 6.090018 BFGS: 14 17:58:40 -24.909612 7.292713 BFGS: 15 17:58:40 -25.331192 8.790071 BFGS: 16 17:58:40 -25.839755 10.734892 BFGS: 17 17:58:40 -26.461468 13.315792 BFGS: 18 17:58:40 -27.222430 16.416158 BFGS: 19 17:58:40 -28.165371 20.710035 BFGS: 20 17:58:40 -29.346244 26.055269 BFGS: 21 17:58:40 -30.828652 32.796141 BFGS: 22 17:58:40 -32.693465 41.439341 BFGS: 23 17:58:40 -35.045276 52.299367 BFGS: 24 17:58:40 -37.998403 65.453775 BFGS: 25 17:58:40 -41.634643 78.999786 BFGS: 26 17:58:40 -45.835478 85.651561 BFGS: 27 17:58:40 -49.818115 63.656123 BFGS: 28 17:58:40 -50.753404 58.137135 BFGS: 29 17:58:40 -51.165178 19.281924 BFGS: 30 17:58:41 -51.295324 5.740101 BFGS: 31 17:58:41 -51.376906 6.766510 BFGS: 32 17:58:41 -51.395857 3.951274 BFGS: 33 17:58:41 -51.399707 0.180626 BFGS: 34 17:58:41 -51.399717 0.005655 BFGS: 35 17:58:41 -51.399717 0.000005 BFGS: 36 17:58:41 -51.399717 0.000000 Minimization converged after 36 steps. Maximum force component: 1.5936918362153752e-29 eV/Angstrom Maximum stress component: 2.4597003425325734e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 8.66814394e-35]] cellpar = Cell([[2.525305515946562, -7.631032859334286e-18, -5.571647906212219e-34], [-1.262652757973281, 2.1869787291266904, -4.949101594853791e-34], [6.829993465502297e-34, 2.451518350724555e-33, 1.4646477038248011]]) forces = [[-1.59369184e-29 9.20118411e-30 -3.76107849e-34] [ 1.59369184e-29 -9.20118411e-30 -2.61921305e-64]] stress = [ 2.44408690e-11 2.44408690e-11 -2.45970034e-11 8.81848891e-34 4.16565568e-34 -1.59993038e-28] energy per atom = -25.6998583195533 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]] ========================================= Step Time Energy fmax BFGS: 0 17:58:42 -21.025631 32.606277 BFGS: 1 17:58:42 -23.232436 12.733342 BFGS: 2 17:58:42 -23.881132 3.968548 BFGS: 3 17:58:42 -24.112728 3.511729 BFGS: 4 17:58:42 -24.301041 4.008241 BFGS: 5 17:58:42 -24.493326 4.671399 BFGS: 6 17:58:42 -24.707162 5.370796 BFGS: 7 17:58:42 -24.955471 6.207163 BFGS: 8 17:58:42 -25.253063 7.213130 BFGS: 9 17:58:42 -25.615936 8.482740 BFGS: 10 17:58:43 -26.061103 10.117357 BFGS: 11 17:58:43 -26.606981 11.975828 BFGS: 12 17:58:43 -27.267959 14.260447 BFGS: 13 17:58:43 -28.074664 17.346455 BFGS: 14 17:58:43 -29.057221 21.007816 BFGS: 15 17:58:43 -30.251928 25.422545 BFGS: 16 17:58:43 -31.698989 30.873919 BFGS: 17 17:58:43 -33.453155 37.538674 BFGS: 18 17:58:43 -35.576455 45.499686 BFGS: 19 17:58:43 -38.131209 54.721373 BFGS: 20 17:58:43 -41.160627 63.876313 BFGS: 21 17:58:43 -44.600872 70.059206 BFGS: 22 17:58:43 -48.115131 64.823877 BFGS: 23 17:58:43 -50.702053 26.214940 BFGS: 24 17:58:43 -50.596454 54.252734 BFGS: 25 17:58:43 -51.134149 7.851697 BFGS: 26 17:58:44 -51.236451 6.345035 BFGS: 27 17:58:44 -51.394512 1.628468 BFGS: 28 17:58:44 -51.399623 0.237222 BFGS: 29 17:58:44 -51.399715 0.069928 BFGS: 30 17:58:44 -51.399717 0.007906 BFGS: 31 17:58:44 -51.399717 0.000188 BFGS: 32 17:58:44 -51.399717 0.000003 BFGS: 33 17:58:44 -51.399717 0.000000 BFGS: 34 17:58:44 -51.399717 0.000000 Minimization converged after 34 steps. Maximum force component: 8.549492663024768e-30 eV/Angstrom Maximum stress component: 2.2514065900881545e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 2.24366975e-34]] cellpar = Cell([[2.5253055159448987, -1.5778564388830338e-17, 2.4455817287852567e-36], [-1.2626527579724494, 2.186978729125251, -4.2804580952442354e-35], [8.880987712197539e-35, 1.3715041760422392e-34, 1.464647703826525]]) forces = [[ 8.54949266e-30 -5.60697156e-30 1.14886893e-64] [-8.54949266e-30 5.60697156e-30 -1.14886893e-64]] stress = [-8.77310369e-11 -8.77310369e-11 2.25140659e-10 -1.60336162e-34 1.09930159e-44 3.28199239e-26] energy per atom = -25.69985831955331 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0