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 15:46:11 -11.626148 3.3013 BFGS: 1 15:46:12 -12.064724 3.1501 BFGS: 2 15:46:12 -12.499908 2.8996 BFGS: 3 15:46:12 -12.889231 2.5195 BFGS: 4 15:46:12 -13.210318 1.9846 BFGS: 5 15:46:12 -13.438517 1.2633 BFGS: 6 15:46:12 -13.543433 0.3153 BFGS: 7 15:46:12 -13.546944 0.0972 BFGS: 8 15:46:12 -13.547323 0.0991 BFGS: 9 15:46:12 -13.549394 0.2561 BFGS: 10 15:46:12 -13.562810 1.0110 BFGS: 11 15:46:12 -13.572460 1.6691 BFGS: 12 15:46:12 -13.576776 2.1327 BFGS: 13 15:46:12 -13.578328 2.3410 BFGS: 14 15:46:12 -13.579635 2.6465 BFGS: 15 15:46:12 -13.580333 2.7167 BFGS: 16 15:46:12 -13.585523 3.4688 BFGS: 17 15:46:12 -13.594026 3.5870 BFGS: 18 15:46:12 -13.672042 4.7328 BFGS: 19 15:46:12 -13.746333 5.5334 BFGS: 20 15:46:12 -13.910532 6.2803 BFGS: 21 15:46:12 -14.144762 6.9325 BFGS: 22 15:46:12 -14.446617 7.4912 BFGS: 23 15:46:12 -14.807170 7.9050 BFGS: 24 15:46:12 -15.200238 8.0340 BFGS: 25 15:46:12 -15.645822 7.5440 BFGS: 26 15:46:12 -15.936444 6.5637 BFGS: 27 15:46:12 -16.058730 4.9207 BFGS: 28 15:46:12 -16.090426 5.9408 BFGS: 29 15:46:12 -16.432317 5.8396 BFGS: 30 15:46:12 -16.762915 5.0519 BFGS: 31 15:46:12 -17.241645 5.1819 BFGS: 32 15:46:12 -17.658822 4.5629 BFGS: 33 15:46:12 -17.997020 3.1554 BFGS: 34 15:46:12 -18.168138 0.4757 BFGS: 35 15:46:12 -18.171975 0.2516 BFGS: 36 15:46:12 -18.172583 0.0164 BFGS: 37 15:46:12 -18.172586 0.0047 BFGS: 38 15:46:12 -18.172587 0.0011 BFGS: 39 15:46:12 -18.172587 0.0002 BFGS: 40 15:46:12 -18.172587 0.0000 BFGS: 41 15:46:12 -18.172587 0.0000 BFGS: 42 15:46:12 -18.172587 0.0000 Minimization converged after 42 steps. Maximum force component: 8.143680027183012e-09 eV/Angstrom Maximum stress component: 4.599358237252395e-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([[3.706788962931289, 3.610252517051539e-17, -4.806397958715595e-36], [-1.8533944814656444, 3.210173408366267, 1.3881865965680087e-36], [-1.506683066531056e-35, 9.483089869936129e-36, 4.299205357480879]]) forces = [[ 2.35301963e-30 -6.99042479e-31 -8.14368002e-09] [-2.33398225e-30 6.66068777e-31 -8.14368002e-09] [-2.01034687e-30 1.05515846e-31 8.14368003e-09] [ 3.50287712e-31 -6.06716114e-31 8.14368003e-09]] stress = [ 3.24771214e-10 3.24771214e-10 4.59935824e-10 8.48284492e-45 4.87088107e-45 -6.15824368e-26] energy per atom = -4.543146714912506 =============================================== 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.