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 13:23:37 -17.447455 3.225567 BFGS: 1 13:23:37 -17.881170 3.124693 BFGS: 2 13:23:37 -18.334506 3.001278 BFGS: 3 13:23:37 -18.766034 2.804649 BFGS: 4 13:23:37 -19.164386 2.551707 BFGS: 5 13:23:37 -19.519911 2.233070 BFGS: 6 13:23:37 -19.821321 1.837666 BFGS: 7 13:23:37 -20.055620 1.352874 BFGS: 8 13:23:38 -20.208143 0.766074 BFGS: 9 13:23:38 -20.263232 0.067182 BFGS: 10 13:23:38 -20.263333 0.060235 BFGS: 11 13:23:38 -20.264803 0.149399 BFGS: 12 13:23:38 -20.269434 0.432057 BFGS: 13 13:23:38 -20.281103 0.693155 BFGS: 14 13:23:38 -20.307218 0.899403 BFGS: 15 13:23:38 -20.352583 1.055377 BFGS: 16 13:23:38 -20.419466 1.162996 BFGS: 17 13:23:38 -20.508656 1.228161 BFGS: 18 13:23:38 -20.619951 1.256678 BFGS: 19 13:23:38 -20.752695 1.252129 BFGS: 20 13:23:38 -20.906064 1.362765 BFGS: 21 13:23:38 -21.079068 1.655558 BFGS: 22 13:23:38 -21.270963 1.953917 BFGS: 23 13:23:38 -21.481126 2.254084 BFGS: 24 13:23:38 -21.709177 2.553950 BFGS: 25 13:23:38 -21.955033 2.877357 BFGS: 26 13:23:38 -22.220123 3.212500 BFGS: 27 13:23:38 -22.503482 3.498650 BFGS: 28 13:23:38 -22.806018 3.787461 BFGS: 29 13:23:38 -23.127952 4.074463 BFGS: 30 13:23:38 -23.470023 4.367134 BFGS: 31 13:23:38 -23.833585 4.658346 BFGS: 32 13:23:38 -24.218861 4.937277 BFGS: 33 13:23:38 -24.627514 5.217255 BFGS: 34 13:23:38 -25.060565 5.497185 BFGS: 35 13:23:38 -25.519796 5.787271 BFGS: 36 13:23:38 -26.006292 6.068085 BFGS: 37 13:23:38 -26.521279 6.348975 BFGS: 38 13:23:38 -27.067392 6.714174 BFGS: 39 13:23:38 -27.643416 6.976699 BFGS: 40 13:23:38 -28.256043 7.257718 BFGS: 41 13:23:38 -28.904804 7.540408 BFGS: 42 13:23:38 -29.591047 7.824612 BFGS: 43 13:23:39 -30.316358 8.108477 BFGS: 44 13:23:39 -31.082572 8.391977 BFGS: 45 13:23:39 -31.892452 8.701296 BFGS: 46 13:23:40 -32.745667 8.972841 BFGS: 47 13:23:40 -33.647305 9.242599 BFGS: 48 13:23:40 -34.598254 9.507729 BFGS: 49 13:23:40 -35.600017 9.767035 BFGS: 50 13:23:40 -36.654136 10.031416 BFGS: 51 13:23:40 -37.760703 10.256617 BFGS: 52 13:23:40 -38.925183 10.483557 BFGS: 53 13:23:40 -40.147807 10.744112 BFGS: 54 13:23:41 -41.414084 10.884271 BFGS: 55 13:23:41 -42.750157 11.035686 BFGS: 56 13:23:41 -44.142228 11.184060 BFGS: 57 13:23:41 -45.579777 11.249679 BFGS: 58 13:23:41 -47.074744 11.285317 BFGS: 59 13:23:41 -48.615110 11.280088 BFGS: 60 13:23:41 -50.190069 11.175820 BFGS: 61 13:23:41 -51.790179 11.018809 BFGS: 62 13:23:41 -53.378300 10.621306 BFGS: 63 13:23:41 -54.965031 9.988517 BFGS: 64 13:23:41 -56.495649 8.970934 BFGS: 65 13:23:42 -57.936488 7.429783 BFGS: 66 13:23:42 -59.190192 4.899591 BFGS: 67 13:23:43 -60.056532 1.367051 BFGS: 68 13:23:43 -60.152331 0.860785 BFGS: 69 13:23:43 -60.166008 0.482031 BFGS: 70 13:23:43 -60.169401 0.252117 BFGS: 71 13:23:43 -60.171338 0.164179 BFGS: 72 13:23:43 -60.171487 0.041591 BFGS: 73 13:23:43 -60.171495 0.001846 BFGS: 74 13:23:43 -60.171496 0.000022 BFGS: 75 13:23:44 -60.171496 0.000001 BFGS: 76 13:23:44 -60.171496 0.000000 Minimization converged after 76 steps. Maximum force component: 6.594602989001643e-10 eV/Angstrom Maximum stress component: 5.640935945709796e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 2.11472854e-30 6.12500000e-01] [6.66666667e-01 3.33333333e-01 9.45833333e-01] [3.33333333e-01 6.66666667e-01 2.79166667e-01] [1.46468904e-17 2.96061995e-29 1.12500000e-01] [6.66666667e-01 3.33333333e-01 4.45833333e-01] [3.33333333e-01 6.66666667e-01 7.79166667e-01]] cellpar = Cell([[3.4459197780472337, -4.862780515201043e-17, -7.705287751293868e-15], [-1.7229598890236169, 2.984254067192143, -1.67816198210296e-14], [-2.195266811958123e-14, -6.731848745603652e-14, 4.220372575523367]]) forces = [[-3.43024588e-24 -1.05189457e-23 6.59460299e-10] [-3.43024527e-24 -1.05189457e-23 6.59460299e-10] [-3.43024527e-24 -1.05189457e-23 6.59460299e-10] [ 3.43023751e-24 1.05189219e-23 -6.59458806e-10] [ 3.43023811e-24 1.05189219e-23 -6.59458806e-10] [ 3.43023751e-24 1.05189219e-23 -6.59458806e-10]] stress = [-2.46868674e-10 -2.46868674e-10 5.64093595e-10 -3.74101730e-26 -2.27491490e-26 1.44829748e-25] energy per atom = -10.02858258694708 =============================================== 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.