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 13:03:41 -31.186475 7.153492 BFGS: 1 13:03:41 -32.108801 6.275596 BFGS: 2 13:03:41 -32.878643 5.138361 BFGS: 3 13:03:41 -33.429784 3.619967 BFGS: 4 13:03:41 -33.733486 1.922844 BFGS: 5 13:03:41 -33.797902 0.614706 BFGS: 6 13:03:41 -33.810779 1.029962 BFGS: 7 13:03:41 -33.884277 2.234600 BFGS: 8 13:03:41 -33.944694 3.968125 BFGS: 9 13:03:42 -34.124991 3.163270 BFGS: 10 13:03:42 -34.296924 2.560396 BFGS: 11 13:03:42 -34.467536 1.870987 BFGS: 12 13:03:42 -34.634184 2.808846 BFGS: 13 13:03:42 -34.793270 3.826613 BFGS: 14 13:03:42 -34.939474 4.861674 BFGS: 15 13:03:42 -35.075809 5.800622 BFGS: 16 13:03:42 -35.233015 6.383672 BFGS: 17 13:03:42 -35.383243 7.327277 BFGS: 18 13:03:42 -35.584188 9.289387 BFGS: 19 13:03:42 -35.744578 11.124514 BFGS: 20 13:03:42 -35.919295 13.312112 BFGS: 21 13:03:42 -36.121088 15.766755 BFGS: 22 13:03:42 -36.330515 18.409663 BFGS: 23 13:03:42 -36.672891 22.677124 BFGS: 24 13:03:42 -36.822896 22.659706 BFGS: 25 13:03:42 -37.288406 24.099075 BFGS: 26 13:03:42 -38.316221 19.904549 BFGS: 27 13:03:42 -39.317193 14.523833 BFGS: 28 13:03:42 -40.154424 9.563028 BFGS: 29 13:03:42 -40.876679 7.183443 BFGS: 30 13:03:42 -41.593553 5.824057 BFGS: 31 13:03:42 -41.861656 0.672064 BFGS: 32 13:03:42 -41.868286 0.336675 BFGS: 33 13:03:42 -41.870369 0.029965 BFGS: 34 13:03:42 -41.870379 0.005717 BFGS: 35 13:03:42 -41.870380 0.000204 BFGS: 36 13:03:42 -41.870380 0.000006 BFGS: 37 13:03:42 -41.870380 0.000001 BFGS: 38 13:03:42 -41.870380 0.000000 BFGS: 39 13:03:42 -41.870380 0.000000 BFGS: 40 13:03:42 -41.870380 0.000000 BFGS: 41 13:03:42 -41.870380 0.000000 Minimization converged after 41 steps. Maximum force component: 5.129662307662258e-09 eV/Angstrom Maximum stress component: 3.0902629778455e-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([[3.5786790995396895, -1.6815177357781528e-17, 1.8827792588593567e-36], [-1.7893395497698448, 3.099227012193791, -2.1723465843336756e-35], [-2.530492111976879e-35, 1.236311486547429e-34, 4.165802448504616]]) forces = [[ 3.11598198e-44 -1.52236172e-43 -5.12966047e-09] [ 3.11598198e-44 -1.52236172e-43 -5.12966047e-09] [-3.11598309e-44 1.52236226e-43 5.12966231e-09] [-3.11598309e-44 1.52236226e-43 5.12966231e-09]] stress = [-2.02240181e-11 -2.02240181e-11 -3.09026298e-10 3.18234416e-34 -5.51198177e-34 4.44084429e-27] energy per atom = -10.467594911545875 =============================================== 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.