element(s): ['Se', 'Zn'] 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: ['4.008', '1.6387475', '0.37493232', '6.7679486e-05'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Zn'] representative atom coordinates = [[0.33333333 0.66666667 0.87493232] [0.33333333 0.66666667 0.50006768]] spacegroup = 186 cell = [[4.008, 0, 0], [-2.004, 3.471029818368, 0], [0, 0, 6.5681]] ========================================= Step Time Energy fmax BFGS: 0 15:46:12 -11.540681 3.2598 BFGS: 1 15:46:12 -11.966400 3.1111 BFGS: 2 15:46:12 -12.392900 2.8494 BFGS: 3 15:46:12 -12.772518 2.4625 BFGS: 4 15:46:12 -13.086017 1.9344 BFGS: 5 15:46:12 -13.311164 1.2051 BFGS: 6 15:46:12 -13.411640 0.2485 BFGS: 7 15:46:12 -13.413986 0.0695 BFGS: 8 15:46:12 -13.414190 0.0733 BFGS: 9 15:46:12 -13.415283 0.1888 BFGS: 10 15:46:12 -13.423726 0.9766 BFGS: 11 15:46:12 -13.430784 1.6653 BFGS: 12 15:46:12 -13.439206 2.2814 BFGS: 13 15:46:12 -13.448554 2.8362 BFGS: 14 15:46:12 -13.469702 3.3523 BFGS: 15 15:46:12 -13.499672 3.8245 BFGS: 16 15:46:12 -13.538287 4.2564 BFGS: 17 15:46:12 -13.583430 4.6521 BFGS: 18 15:46:12 -13.635110 5.0355 BFGS: 19 15:46:12 -13.697003 5.3450 BFGS: 20 15:46:12 -13.755839 5.6143 BFGS: 21 15:46:12 -13.811377 5.8215 BFGS: 22 15:46:12 -13.862055 5.9267 BFGS: 23 15:46:12 -13.911961 5.8679 BFGS: 24 15:46:12 -13.958250 5.5040 BFGS: 25 15:46:12 -13.993543 4.6794 BFGS: 26 15:46:12 -14.013827 4.1722 BFGS: 27 15:46:12 -14.023718 4.1797 BFGS: 28 15:46:12 -14.026875 4.1813 BFGS: 29 15:46:12 -14.049392 4.1882 BFGS: 30 15:46:12 -14.081836 4.1890 BFGS: 31 15:46:12 -14.200256 4.1618 BFGS: 32 15:46:12 -14.343439 4.0894 BFGS: 33 15:46:12 -14.519931 3.9812 BFGS: 34 15:46:12 -14.729490 3.8025 BFGS: 35 15:46:12 -14.982168 3.6940 BFGS: 36 15:46:12 -15.294772 3.8259 BFGS: 37 15:46:12 -15.690779 3.9924 BFGS: 38 15:46:12 -16.219550 4.2363 BFGS: 39 15:46:12 -16.708145 4.4194 BFGS: 40 15:46:12 -17.166249 4.3959 BFGS: 41 15:46:12 -17.640897 3.8415 BFGS: 42 15:46:12 -18.081291 2.1838 BFGS: 43 15:46:12 -18.171559 1.0251 BFGS: 44 15:46:12 -18.188749 1.5245 BFGS: 45 15:46:12 -18.205903 0.1272 BFGS: 46 15:46:12 -18.206529 0.0238 BFGS: 47 15:46:12 -18.206550 0.0037 BFGS: 48 15:46:12 -18.206550 0.0004 BFGS: 49 15:46:12 -18.206550 0.0000 BFGS: 50 15:46:12 -18.206550 0.0000 BFGS: 51 15:46:12 -18.206550 0.0000 Minimization converged after 51 steps. Maximum force component: 5.141600777358861e-09 eV/Angstrom Maximum stress component: 3.807167722848422e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Zn', 'Zn'] basis = [[0.33333333 0.66666667 0.9375 ] [0.66666666 0.33333334 0.4375 ] [0.33333333 0.66666667 0.4375 ] [0.66666666 0.33333334 0.9375 ]] cellpar = Cell([[3.913682883946968, 4.9524550489958786e-17, -8.501922632021432e-35], [-1.956841441973484, 3.389348799854419, -3.939147962045024e-35], [-5.189152675627621e-34, 1.0189731966921867e-34, 4.5420297563008845]]) forces = [[ 5.87414488e-43 -1.15348238e-43 -5.14159873e-09] [ 5.87414488e-43 -1.15348238e-43 -5.14159873e-09] [-3.60190999e-30 2.67372476e-30 5.14160078e-09] [ 3.60190999e-30 -2.67372476e-30 5.14160078e-09]] stress = [ 3.29222667e-10 3.29222667e-10 -3.80716772e-10 2.66890408e-34 -4.62267746e-34 -2.53009264e-26] energy per atom = -4.5516374418374586 =============================================== 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.