element(s): ['S', 'Zn'] AFLOW prototype label: AB_hR2_160_a_a Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8014586', '2.4418902', '0.73711944', '0.98788056'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'Zn'] representative atom coordinates = [[0. 0. 0.73711944] [0. 0. 0.98788056]] spacegroup = 160 cell = [[3.8015, 0, 0], [-1.90075, 3.2921955724865, 0], [0, 0, 9.2827]] ========================================= Step Time Energy fmax BFGS: 0 16:04:57 -17.447455 3.2256 BFGS: 1 16:04:57 -17.881170 3.1247 BFGS: 2 16:04:57 -18.334506 3.0013 BFGS: 3 16:04:57 -18.766034 2.8046 BFGS: 4 16:04:57 -19.164386 2.5517 BFGS: 5 16:04:57 -19.519911 2.2331 BFGS: 6 16:04:57 -19.821321 1.8377 BFGS: 7 16:04:57 -20.055620 1.3529 BFGS: 8 16:04:57 -20.208143 0.7661 BFGS: 9 16:04:57 -20.263232 0.0672 BFGS: 10 16:04:57 -20.263333 0.0602 BFGS: 11 16:04:57 -20.264803 0.1494 BFGS: 12 16:04:57 -20.269434 0.4321 BFGS: 13 16:04:57 -20.281103 0.6932 BFGS: 14 16:04:57 -20.307218 0.8994 BFGS: 15 16:04:57 -20.352583 1.0554 BFGS: 16 16:04:57 -20.419466 1.1630 BFGS: 17 16:04:57 -20.508656 1.2282 BFGS: 18 16:04:57 -20.619951 1.2567 BFGS: 19 16:04:57 -20.752695 1.2521 BFGS: 20 16:04:57 -20.906064 1.3628 BFGS: 21 16:04:57 -21.079068 1.6556 BFGS: 22 16:04:57 -21.270963 1.9539 BFGS: 23 16:04:57 -21.481126 2.2541 BFGS: 24 16:04:57 -21.709177 2.5539 BFGS: 25 16:04:57 -21.955033 2.8774 BFGS: 26 16:04:57 -22.220123 3.2125 BFGS: 27 16:04:57 -22.503482 3.4986 BFGS: 28 16:04:57 -22.806018 3.7875 BFGS: 29 16:04:57 -23.127952 4.0745 BFGS: 30 16:04:57 -23.470023 4.3671 BFGS: 31 16:04:57 -23.833585 4.6583 BFGS: 32 16:04:57 -24.218861 4.9373 BFGS: 33 16:04:57 -24.627514 5.2173 BFGS: 34 16:04:57 -25.060565 5.4972 BFGS: 35 16:04:57 -25.519796 5.7873 BFGS: 36 16:04:57 -26.006292 6.0681 BFGS: 37 16:04:57 -26.521279 6.3490 BFGS: 38 16:04:57 -27.067392 6.7142 BFGS: 39 16:04:57 -27.643416 6.9767 BFGS: 40 16:04:57 -28.256043 7.2577 BFGS: 41 16:04:57 -28.904804 7.5404 BFGS: 42 16:04:57 -29.591047 7.8246 BFGS: 43 16:04:58 -30.316358 8.1085 BFGS: 44 16:04:58 -31.082572 8.3920 BFGS: 45 16:04:58 -31.892452 8.7013 BFGS: 46 16:04:58 -32.745667 8.9728 BFGS: 47 16:04:58 -33.647305 9.2426 BFGS: 48 16:04:58 -34.598254 9.5077 BFGS: 49 16:04:58 -35.600017 9.7670 BFGS: 50 16:04:58 -36.654136 10.0314 BFGS: 51 16:04:58 -37.760703 10.2566 BFGS: 52 16:04:58 -38.925183 10.4836 BFGS: 53 16:04:58 -40.147807 10.7441 BFGS: 54 16:04:58 -41.414084 10.8843 BFGS: 55 16:04:58 -42.750157 11.0357 BFGS: 56 16:04:58 -44.142228 11.1841 BFGS: 57 16:04:58 -45.579777 11.2497 BFGS: 58 16:04:58 -47.074744 11.2853 BFGS: 59 16:04:58 -48.615110 11.2801 BFGS: 60 16:04:58 -50.190069 11.1758 BFGS: 61 16:04:58 -51.790179 11.0188 BFGS: 62 16:04:58 -53.378300 10.6213 BFGS: 63 16:04:58 -54.965031 9.9885 BFGS: 64 16:04:59 -56.495649 8.9709 BFGS: 65 16:04:59 -57.936488 7.4298 BFGS: 66 16:04:59 -59.190192 4.8996 BFGS: 67 16:04:59 -60.056532 1.3671 BFGS: 68 16:04:59 -60.152331 0.8608 BFGS: 69 16:04:59 -60.166008 0.4820 BFGS: 70 16:04:59 -60.169401 0.2521 BFGS: 71 16:04:59 -60.171338 0.1642 BFGS: 72 16:04:59 -60.171487 0.0416 BFGS: 73 16:04:59 -60.171495 0.0018 BFGS: 74 16:04:59 -60.171496 0.0000 BFGS: 75 16:04:59 -60.171496 0.0000 BFGS: 76 16:04:59 -60.171496 0.0000 Minimization converged after 76 steps. Maximum force component: 6.594123777062417e-10 eV/Angstrom Maximum stress component: 5.640942764260517e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'Zn', 'Zn', 'Zn'] basis = [[4.12066943e-30 0.00000000e+00 6.12500000e-01] [6.66666667e-01 3.33333333e-01 9.45833333e-01] [3.33333333e-01 6.66666667e-01 2.79166667e-01] [1.46468904e-17 1.26883712e-29 1.12500000e-01] [6.66666667e-01 3.33333333e-01 4.45833333e-01] [3.33333333e-01 6.66666667e-01 7.79166667e-01]] cellpar = Cell([[3.4459197780472364, 7.479253772727358e-18, -7.705287751354368e-15], [-1.7229598890236182, 2.984254067192142, -1.678161982113493e-14], [-2.1952668119657426e-14, -6.731848745621149e-14, 4.220372575523367]]) forces = [[-3.42999812e-24 -1.05181792e-23 6.59412378e-10] [-3.42999601e-24 -1.05181813e-23 6.59412378e-10] [-3.42999842e-24 -1.05181771e-23 6.59412378e-10] [ 3.42997777e-24 1.05181254e-23 -6.59408872e-10] [ 3.42997777e-24 1.05181254e-23 -6.59408872e-10] [ 3.42997777e-24 1.05181254e-23 -6.59408872e-10]] stress = [-2.46860682e-10 -2.46860682e-10 5.64094276e-10 -3.72733332e-26 -2.27143102e-26 1.73427721e-25] energy per atom = -10.028582586947083 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hR2_160_a_a, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.