element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP4_186_b_b Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7956', '1.6385552', '0.37424139', '0.99975861'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'Zn'] representative atom coordinates = [[0.33333333 0.66666667 0.37424139] [0.33333333 0.66666667 0.99975861]] spacegroup = 186 cell = [[3.7956, 0, 0], [-1.8978, 3.2870860226042, 0], [0, 0, 6.2193]] ========================================= Step Time Energy fmax BFGS: 0 12:02:43 -11.626148 3.301281 BFGS: 1 12:02:43 -12.064724 3.150143 BFGS: 2 12:02:43 -12.499908 2.899622 BFGS: 3 12:02:43 -12.889231 2.519497 BFGS: 4 12:02:43 -13.210318 1.984561 BFGS: 5 12:02:43 -13.438517 1.263338 BFGS: 6 12:02:43 -13.543433 0.315287 BFGS: 7 12:02:43 -13.546944 0.097175 BFGS: 8 12:02:43 -13.547323 0.099056 BFGS: 9 12:02:43 -13.549394 0.256143 BFGS: 10 12:02:43 -13.562810 1.011007 BFGS: 11 12:02:43 -13.572460 1.669079 BFGS: 12 12:02:43 -13.576776 2.132703 BFGS: 13 12:02:43 -13.578328 2.341027 BFGS: 14 12:02:43 -13.579635 2.646484 BFGS: 15 12:02:43 -13.580333 2.716681 BFGS: 16 12:02:43 -13.585523 3.468769 BFGS: 17 12:02:43 -13.594026 3.587027 BFGS: 18 12:02:43 -13.672042 4.732800 BFGS: 19 12:02:43 -13.746333 5.533399 BFGS: 20 12:02:43 -13.910532 6.280307 BFGS: 21 12:02:43 -14.144762 6.932544 BFGS: 22 12:02:43 -14.446617 7.491236 BFGS: 23 12:02:43 -14.807170 7.905002 BFGS: 24 12:02:43 -15.200238 8.033982 BFGS: 25 12:02:43 -15.645822 7.543981 BFGS: 26 12:02:43 -15.936444 6.563692 BFGS: 27 12:02:43 -16.058730 4.920656 BFGS: 28 12:02:43 -16.090426 5.940771 BFGS: 29 12:02:43 -16.432317 5.839571 BFGS: 30 12:02:43 -16.762910 5.051878 BFGS: 31 12:02:43 -17.241638 5.181883 BFGS: 32 12:02:43 -17.658815 4.562894 BFGS: 33 12:02:43 -17.997016 3.155384 BFGS: 34 12:02:43 -18.168138 0.475732 BFGS: 35 12:02:43 -18.171975 0.251649 BFGS: 36 12:02:43 -18.172583 0.016404 BFGS: 37 12:02:43 -18.172586 0.004700 BFGS: 38 12:02:43 -18.172587 0.001108 BFGS: 39 12:02:43 -18.172587 0.000167 BFGS: 40 12:02:43 -18.172587 0.000002 BFGS: 41 12:02:43 -18.172587 0.000000 BFGS: 42 12:02:43 -18.172587 0.000000 Minimization converged after 42 steps. Maximum force component: 8.149299466860185e-09 eV/Angstrom Maximum stress component: 4.6013688387541767e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'Zn', 'Zn'] basis = [[0.33333333 0.66666667 0.437 ] [0.66666666 0.33333334 0.937 ] [0.33333333 0.66666667 0.937 ] [0.66666666 0.33333334 0.437 ]] cellpar = Cell([[3.706788962931322, 4.7610809930831284e-17, -2.3589312521727924e-34], [-1.853394481465661, 3.2101734083663014, -4.77458974256897e-34], [-9.453486473971525e-34, -7.271024035318911e-34, 4.299205357480958]]) forces = [[ 1.94942726e-30 1.37827366e-42 -8.14929757e-09] [-4.87356816e-31 8.44126767e-31 -8.14929757e-09] [-1.94942726e-30 -1.37827398e-42 8.14929947e-09] [ 4.87356816e-31 -8.44126767e-31 8.14929947e-09]] stress = [ 3.24842915e-10 3.24842915e-10 4.60136884e-10 -1.19081011e-33 2.06254361e-33 3.81642946e-26] energy per atom = -4.543146714912511 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hP4_186_b_b, while relaxed is AB_hP4_194_c_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.