element(s): ['In', 'N'] 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: ['3.5621', '1.6200837', '0.99844112', '0.37655888'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['In', 'N'] representative atom coordinates = [[0.33333333 0.66666667 0.49844112] [0.33333333 0.66666667 0.87655888]] spacegroup = 186 cell = [[3.5621, 0, 0], [-1.78105, 3.0848690908205, 0], [0, 0, 5.7709]] ========================================= Step Time Energy fmax BFGS: 0 15:46:12 -31.186475 7.1535 BFGS: 1 15:46:12 -32.108801 6.2756 BFGS: 2 15:46:12 -32.878643 5.1384 BFGS: 3 15:46:12 -33.429784 3.6200 BFGS: 4 15:46:12 -33.733486 1.9228 BFGS: 5 15:46:12 -33.797902 0.6147 BFGS: 6 15:46:12 -33.810779 1.0300 BFGS: 7 15:46:12 -33.884277 2.2346 BFGS: 8 15:46:12 -33.944694 3.9681 BFGS: 9 15:46:12 -34.124991 3.1633 BFGS: 10 15:46:12 -34.296924 2.5604 BFGS: 11 15:46:12 -34.467536 1.8710 BFGS: 12 15:46:12 -34.634184 2.8088 BFGS: 13 15:46:12 -34.793270 3.8266 BFGS: 14 15:46:12 -34.939474 4.8617 BFGS: 15 15:46:12 -35.075809 5.8006 BFGS: 16 15:46:12 -35.233015 6.3837 BFGS: 17 15:46:12 -35.383243 7.3273 BFGS: 18 15:46:12 -35.584188 9.2894 BFGS: 19 15:46:12 -35.744578 11.1245 BFGS: 20 15:46:12 -35.919295 13.3121 BFGS: 21 15:46:12 -36.121088 15.7668 BFGS: 22 15:46:12 -36.330515 18.4097 BFGS: 23 15:46:12 -36.672891 22.6771 BFGS: 24 15:46:12 -36.822896 22.6597 BFGS: 25 15:46:12 -37.288406 24.0991 BFGS: 26 15:46:12 -38.316221 19.9045 BFGS: 27 15:46:12 -39.317193 14.5238 BFGS: 28 15:46:12 -40.154424 9.5630 BFGS: 29 15:46:12 -40.876679 7.1834 BFGS: 30 15:46:12 -41.593553 5.8241 BFGS: 31 15:46:12 -41.861656 0.6721 BFGS: 32 15:46:12 -41.868286 0.3367 BFGS: 33 15:46:12 -41.870369 0.0300 BFGS: 34 15:46:12 -41.870379 0.0057 BFGS: 35 15:46:12 -41.870380 0.0002 BFGS: 36 15:46:12 -41.870380 0.0000 BFGS: 37 15:46:12 -41.870380 0.0000 BFGS: 38 15:46:12 -41.870380 0.0000 BFGS: 39 15:46:12 -41.870380 0.0000 BFGS: 40 15:46:12 -41.870380 0.0000 BFGS: 41 15:46:12 -41.870380 0.0000 Minimization converged after 41 steps. Maximum force component: 5.129654833714581e-09 eV/Angstrom Maximum stress component: 3.0902721217484575e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['In', 'In', 'N', 'N'] basis = [[0.33333333 0.66666667 0.4375 ] [0.66666666 0.33333334 0.9375 ] [0.33333333 0.66666667 0.9375 ] [0.66666666 0.33333334 0.4375 ]] cellpar = Cell([[3.578679099539689, -3.512261344744174e-17, 1.4960376827917583e-35], [-1.7893395497698446, 3.09922701219379, 1.2333749754908676e-34], [-2.86223939045186e-35, 2.588826523442505e-34, 4.165802448504616]]) forces = [[-3.52885004e-31 6.11214757e-31 -5.12965372e-09] [ 1.64679669e-30 4.07476504e-31 -5.12965372e-09] [-2.11731003e-30 4.07476504e-31 5.12965483e-09] [ 2.23493836e-30 -6.11214757e-31 5.12965483e-09]] stress = [-2.02295077e-11 -2.02295077e-11 -3.09027212e-10 5.09175066e-33 -2.47721995e-44 -2.03808482e-28] energy per atom = -10.467594911545872 =============================================== 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.