element(s): ['Cd', 'Se'] 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: ['4.3712', '1.6339907', '0.9998869', '0.3751131'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Se'] representative atom coordinates = [[0.33333333 0.66666667 0.4998869 ] [0.33333333 0.66666667 0.8751131 ]] spacegroup = 186 cell = [[4.3712, 0, 0], [-2.1856, 3.7855702450225, 0], [0, 0, 7.1425]] ========================================= Step Time Energy fmax BFGS: 0 12:45:58 -5.666288 1.749617 BFGS: 1 12:45:59 -5.791305 1.730344 BFGS: 2 12:45:59 -6.034967 1.665690 BFGS: 3 12:45:59 -6.265777 1.551025 BFGS: 4 12:45:59 -6.476177 1.378286 BFGS: 5 12:45:59 -6.655389 1.126819 BFGS: 6 12:45:59 -6.790428 0.780556 BFGS: 7 12:45:59 -6.865743 0.319176 BFGS: 8 12:46:00 -6.874938 0.102515 BFGS: 9 12:46:00 -6.875604 0.067752 BFGS: 10 12:46:00 -6.875770 0.077374 BFGS: 11 12:46:00 -6.878660 0.109929 BFGS: 12 12:46:00 -6.891642 0.266423 BFGS: 13 12:46:00 -6.921107 0.346090 BFGS: 14 12:46:00 -6.973640 0.579160 BFGS: 15 12:46:01 -7.035861 0.686985 BFGS: 16 12:46:01 -7.118328 0.862229 BFGS: 17 12:46:01 -7.215620 1.023325 BFGS: 18 12:46:01 -7.330597 1.189081 BFGS: 19 12:46:01 -7.463430 1.358782 BFGS: 20 12:46:01 -7.614725 1.531820 BFGS: 21 12:46:02 -7.785066 1.704875 BFGS: 22 12:46:02 -7.974739 1.871766 BFGS: 23 12:46:02 -8.183788 2.058222 BFGS: 24 12:46:02 -8.412265 2.182536 BFGS: 25 12:46:02 -8.653712 2.228814 BFGS: 26 12:46:02 -8.904628 2.173650 BFGS: 27 12:46:03 -9.154304 1.947075 BFGS: 28 12:46:03 -9.399749 1.506353 BFGS: 29 12:46:03 -9.557580 0.927098 BFGS: 30 12:46:03 -9.586437 0.748480 BFGS: 31 12:46:03 -9.628088 0.694712 BFGS: 32 12:46:03 -9.630557 0.270641 BFGS: 33 12:46:04 -9.633343 0.029223 BFGS: 34 12:46:04 -9.633412 0.016099 BFGS: 35 12:46:04 -9.633417 0.002636 BFGS: 36 12:46:04 -9.633417 0.000061 BFGS: 37 12:46:04 -9.633417 0.000001 BFGS: 38 12:46:05 -9.633417 0.000000 BFGS: 39 12:46:05 -9.633417 0.000000 BFGS: 40 12:46:05 -9.633417 0.000000 Minimization converged after 40 steps. Maximum force component: 1.4572392481038956e-09 eV/Angstrom Maximum stress component: 8.755581241515655e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Se', 'Se'] 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([[4.20498571043963, 2.082391976601445e-17, 2.8999566158078105e-36], [-2.102492855219815, 3.6416244477912767, 3.864757973357107e-36], [1.1073611318825863e-35, -1.7863835794495333e-35, 4.876869945501]]) forces = [[-3.30886346e-45 5.33782448e-45 -1.45723886e-09] [-3.30886346e-45 5.33782448e-45 -1.45723886e-09] [-1.38214535e-30 4.78789193e-31 1.45723925e-09] [ 1.38214535e-30 -4.78789193e-31 1.45723925e-09]] stress = [-8.75558124e-11 -8.75558124e-11 1.31901873e-11 -8.67549258e-35 -1.50263939e-34 -2.45779685e-27] energy per atom = -2.408354225961117 =============================================== 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.