element(s): ['Cu', 'H'] 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: ['2.8556', '1.5904188', '0.99605448', '0.37894552'] model name: Sim_LAMMPS_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'H'] representative atom coordinates = [[0.33333333 0.66666667 0.99605448] [0.33333333 0.66666667 0.37894552]] spacegroup = 186 cell = [[2.8556, 0, 0], [-1.4278, 2.4730221430468, 0], [0, 0, 4.5416]] ========================================= Step Time Energy fmax BFGS: 0 15:42:58 -10.364743 0.4077 BFGS: 1 15:42:58 -10.371624 0.3905 BFGS: 2 15:42:58 -10.408385 0.2337 BFGS: 3 15:42:58 -10.414660 0.2870 BFGS: 4 15:42:58 -10.417124 0.2984 BFGS: 5 15:42:58 -10.424101 0.2562 BFGS: 6 15:42:58 -10.426207 0.2160 BFGS: 7 15:42:58 -10.433284 0.2462 BFGS: 8 15:42:58 -10.442142 0.3292 BFGS: 9 15:42:59 -10.452434 0.3936 BFGS: 10 15:42:59 -10.462199 0.4622 BFGS: 11 15:42:59 -10.471845 0.5320 BFGS: 12 15:42:59 -10.481734 0.5993 BFGS: 13 15:42:59 -10.492106 0.6621 BFGS: 14 15:42:59 -10.503105 0.7190 BFGS: 15 15:42:59 -10.514795 0.7689 BFGS: 16 15:42:59 -10.527120 0.8109 BFGS: 17 15:42:59 -10.539843 0.8443 BFGS: 18 15:42:59 -10.552448 0.8690 BFGS: 19 15:42:59 -10.564338 0.8839 BFGS: 20 15:42:59 -10.575751 0.8777 BFGS: 21 15:42:59 -10.586948 0.8393 BFGS: 22 15:42:59 -10.597613 0.7568 BFGS: 23 15:42:59 -10.606271 0.6166 BFGS: 24 15:42:59 -10.610154 0.4575 BFGS: 25 15:42:59 -10.610715 0.4538 BFGS: 26 15:42:59 -10.612730 0.4472 BFGS: 27 15:42:59 -10.615769 0.4254 BFGS: 28 15:42:59 -10.623932 0.3402 BFGS: 29 15:42:59 -10.634701 0.1866 BFGS: 30 15:42:59 -10.642268 0.1569 BFGS: 31 15:42:59 -10.646160 0.0669 BFGS: 32 15:42:59 -10.646495 0.0122 BFGS: 33 15:42:59 -10.646507 0.0007 BFGS: 34 15:43:00 -10.646507 0.0001 BFGS: 35 15:43:00 -10.646507 0.0000 BFGS: 36 15:43:00 -10.646507 0.0000 BFGS: 37 15:43:00 -10.646507 0.0000 BFGS: 38 15:43:00 -10.646507 0.0000 Minimization converged after 38 steps. Maximum force component: 6.5775953850266705e-09 eV/Angstrom Maximum stress component: 2.024148550487023e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'H', 'H'] basis = [[0.33333333 0.66666667 0.03507155] [0.66666666 0.33333334 0.53507155] [0.33333333 0.66666667 0.33992845] [0.66666666 0.33333334 0.83992845]] cellpar = Cell([[2.5160102210246302, 4.272689752457247e-17, 7.12756568214753e-36], [-1.2580051105123151, 2.1789287675886295, 1.1754427988002847e-35], [4.160208946004136e-36, -7.835415327135617e-35, 5.363921101893915]]) forces = [[-9.31524399e-28 4.40031160e-28 -6.57759539e-09] [ 7.62156327e-28 -1.46677053e-28 -6.57759539e-09] [-7.62156327e-28 1.46677053e-28 6.57759373e-09] [ 9.31524399e-28 -4.40031160e-28 6.57759373e-09]] stress = [ 2.02414855e-10 2.02414855e-10 1.36286981e-10 -5.03966633e-30 1.24699402e-30 -8.82021908e-26] energy per atom = -2.6616268749262115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0