element(s): ['Cu', 'Ti'] AFLOW prototype label: A3B2_tI10_139_ae_e Parameter names: ['a', 'c/a', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1589', '4.6992624', '0.79055953', '0.60362704'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.79055953] [0. 0. 0.60362704]] spacegroup = 139 cell = [[3.1589, 0, 0], [0, 3.1589, 0], [0, 0, 14.8445]] ========================================= Step Time Energy fmax BFGS: 0 17:11:06 -123.982084 11.481095 BFGS: 1 17:11:06 -125.066531 9.495660 BFGS: 2 17:11:06 -125.849227 7.710151 BFGS: 3 17:11:06 -126.439088 6.275216 BFGS: 4 17:11:06 -126.854331 4.946318 BFGS: 5 17:11:06 -127.152473 3.871201 BFGS: 6 17:11:06 -127.355209 2.920171 BFGS: 7 17:11:06 -127.492348 2.120257 BFGS: 8 17:11:06 -127.583209 1.455258 BFGS: 9 17:11:06 -127.645497 0.919387 BFGS: 10 17:11:06 -127.692390 0.940231 BFGS: 11 17:11:06 -127.733003 1.143401 BFGS: 12 17:11:06 -127.773017 1.265927 BFGS: 13 17:11:06 -127.814111 1.312259 BFGS: 14 17:11:06 -127.855795 1.303171 BFGS: 15 17:11:07 -127.898648 1.239107 BFGS: 16 17:11:07 -127.938635 1.160496 BFGS: 17 17:11:07 -127.976791 1.052980 BFGS: 18 17:11:07 -128.012090 0.926931 BFGS: 19 17:11:07 -128.042624 0.763334 BFGS: 20 17:11:07 -128.067808 0.604390 BFGS: 21 17:11:07 -128.087332 0.432502 BFGS: 22 17:11:07 -128.101221 0.276645 BFGS: 23 17:11:07 -128.109922 0.128214 BFGS: 24 17:11:07 -128.113836 0.041694 BFGS: 25 17:11:08 -128.114348 0.056421 BFGS: 26 17:11:08 -128.114447 0.047444 BFGS: 27 17:11:08 -128.114551 0.024920 BFGS: 28 17:11:08 -128.114582 0.002244 BFGS: 29 17:11:08 -128.114583 0.000169 BFGS: 30 17:11:08 -128.114583 0.000010 BFGS: 31 17:11:08 -128.114583 0.000000 BFGS: 32 17:11:08 -128.114583 0.000000 Minimization converged after 32 steps. Maximum force component: 4.266217411053083e-09 eV/Angstrom Maximum stress component: 1.2672848665866826e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.73710382e-34 0.00000000e+00 7.88735225e-01] [0.00000000e+00 0.00000000e+00 2.11264775e-01] [5.00000000e-01 5.00000000e-01 2.88735225e-01] [5.00000000e-01 5.00000000e-01 7.11264775e-01] [2.36922062e-33 0.00000000e+00 6.06044057e-01] [0.00000000e+00 0.00000000e+00 3.93955943e-01] [5.00000000e-01 5.00000000e-01 1.06044057e-01] [5.00000000e-01 5.00000000e-01 8.93955943e-01]] cellpar = Cell([[3.087839954920211, -6.361883268356959e-36, 7.463248633755327e-32], [3.900476381022096e-36, 3.0878399549202085, -3.054376975940087e-17], [1.2613891824297907e-31, -1.827320159181036e-16, 16.68519193287916]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.52242264e-31 -4.67225376e-26 4.26621741e-09] [-7.61211320e-32 4.67225376e-26 -4.26621741e-09] [ 1.99817971e-31 -4.67225376e-26 4.26621741e-09] [-1.52242264e-31 4.67225376e-26 -4.26621741e-09] [-3.04484528e-31 6.24736663e-27 -5.70444707e-10] [-2.85454245e-31 -6.24736663e-27 5.70444707e-10] [-3.04484528e-31 6.24736663e-27 -5.70444707e-10] [-3.04484528e-31 -6.24736663e-27 5.70444707e-10]] stress = [ 1.26728487e-10 1.26728487e-10 1.06249779e-10 2.03017264e-25 -1.91392296e-33 -3.65703709e-48] energy per atom = -12.811458268882328 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0