element(s): ['Al', 'Mn'] AFLOW prototype label: A6B_oC28_63_efg_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.558', '0.85522625', '1.1647526', '0.45683708', '0.3269072', '0.14053222', '0.10014669', '0.81687291', '0.78577912'] model name: EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Mn'] representative atom coordinates = [[0.3269072 0. 0. ] [0. 0.14053222 0.10014669] [0.31687291 0.28577912 0.25 ] [0. 0.45683708 0.25 ]] spacegroup = 63 cell = [[7.558, 0, 0], [0, 6.4638, 0], [0, 0, 8.8032]] ========================================= Step Time Energy fmax BFGS: 0 17:01:39 -129.300778 0.2067 BFGS: 1 17:01:39 -129.311112 0.2019 BFGS: 2 17:01:39 -129.361278 0.1594 BFGS: 3 17:01:39 -129.364099 0.1537 BFGS: 4 17:01:39 -129.372910 0.1355 BFGS: 5 17:01:39 -129.379257 0.1235 BFGS: 6 17:01:39 -129.383898 0.1248 BFGS: 7 17:01:39 -129.386158 0.1299 BFGS: 8 17:01:39 -129.388703 0.1318 BFGS: 9 17:01:39 -129.392679 0.1343 BFGS: 10 17:01:39 -129.397858 0.1394 BFGS: 11 17:01:39 -129.402933 0.1471 BFGS: 12 17:01:39 -129.407351 0.1555 BFGS: 13 17:01:39 -129.411555 0.1626 BFGS: 14 17:01:40 -129.416071 0.1672 BFGS: 15 17:01:40 -129.421073 0.1672 BFGS: 16 17:01:40 -129.426589 0.1607 BFGS: 17 17:01:40 -129.432284 0.1676 BFGS: 18 17:01:40 -129.438373 0.1595 BFGS: 19 17:01:40 -129.444733 0.1412 BFGS: 20 17:01:40 -129.451098 0.1174 BFGS: 21 17:01:40 -129.457169 0.1095 BFGS: 22 17:01:40 -129.462664 0.1057 BFGS: 23 17:01:40 -129.467360 0.0967 BFGS: 24 17:01:40 -129.471152 0.0982 BFGS: 25 17:01:40 -129.473917 0.0986 BFGS: 26 17:01:40 -129.475724 0.0977 BFGS: 27 17:01:40 -129.477545 0.0951 BFGS: 28 17:01:40 -129.478466 0.0919 BFGS: 29 17:01:40 -129.479400 0.0863 BFGS: 30 17:01:40 -129.480497 0.0770 BFGS: 31 17:01:40 -129.481659 0.0646 BFGS: 32 17:01:40 -129.482453 0.0551 BFGS: 33 17:01:40 -129.482930 0.0501 BFGS: 34 17:01:40 -129.483387 0.0459 BFGS: 35 17:01:40 -129.484093 0.0384 BFGS: 36 17:01:40 -129.484974 0.0272 BFGS: 37 17:01:40 -129.485642 0.0277 BFGS: 38 17:01:40 -129.485881 0.0283 BFGS: 39 17:01:40 -129.485940 0.0285 BFGS: 40 17:01:41 -129.485994 0.0284 BFGS: 41 17:01:41 -129.486123 0.0274 BFGS: 42 17:01:41 -129.486388 0.0243 BFGS: 43 17:01:41 -129.486854 0.0213 BFGS: 44 17:01:41 -129.487343 0.0169 BFGS: 45 17:01:41 -129.487575 0.0069 BFGS: 46 17:01:41 -129.487615 0.0014 BFGS: 47 17:01:41 -129.487617 0.0001 BFGS: 48 17:01:41 -129.487617 0.0000 BFGS: 49 17:01:41 -129.487617 0.0000 BFGS: 50 17:01:41 -129.487617 0.0000 BFGS: 51 17:01:41 -129.487617 0.0000 BFGS: 52 17:01:41 -129.487617 0.0000 Minimization converged after 52 steps. Maximum force component: 8.78057242856994e-09 eV/Angstrom Maximum stress component: 7.376382439037039e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[3.22532942e-01 0.00000000e+00 0.00000000e+00] [6.77467058e-01 0.00000000e+00 5.00000000e-01] [8.22532942e-01 5.00000000e-01 0.00000000e+00] [1.77467058e-01 5.00000000e-01 5.00000000e-01] [6.77467058e-01 8.91024718e-36 1.22839160e-36] [3.22532942e-01 1.42940113e-35 5.00000000e-01] [1.77467058e-01 5.00000000e-01 1.99834040e-37] [8.22532942e-01 5.00000000e-01 5.00000000e-01] [1.17515007e-16 1.52327680e-01 9.42886073e-02] [1.17515007e-16 8.47672320e-01 5.94288607e-01] [1.17515007e-16 1.52327680e-01 4.05711393e-01] [1.17515007e-16 8.47672320e-01 9.05711393e-01] [5.00000000e-01 6.52327680e-01 9.42886073e-02] [5.00000000e-01 3.47672320e-01 5.94288607e-01] [5.00000000e-01 6.52327680e-01 4.05711393e-01] [5.00000000e-01 3.47672320e-01 9.05711393e-01] [3.17486476e-01 2.88769626e-01 2.50000000e-01] [6.82513524e-01 7.11230374e-01 7.50000000e-01] [6.82513524e-01 2.88769626e-01 2.50000000e-01] [3.17486476e-01 7.11230374e-01 7.50000000e-01] [8.17486476e-01 7.88769626e-01 2.50000000e-01] [1.82513524e-01 2.11230374e-01 7.50000000e-01] [1.82513524e-01 7.88769626e-01 2.50000000e-01] [8.17486476e-01 2.11230374e-01 7.50000000e-01] [1.17515007e-16 4.63630994e-01 2.50000000e-01] [1.17515007e-16 5.36369006e-01 7.50000000e-01] [5.00000000e-01 9.63630994e-01 2.50000000e-01] [5.00000000e-01 3.63690058e-02 7.50000000e-01]] cellpar = Cell([[7.5836810564374995, -3.852597203600043e-37, 0.0], [1.5098532436089797e-36, 6.658097803347561, 0.0], [0.0, 0.0, 8.558124158289447]]) forces = [[-3.87005971e-09 -2.05168479e-32 -1.05487025e-31] [ 3.87005971e-09 -1.96603485e-46 0.00000000e+00] [-3.87005971e-09 2.05168479e-32 -1.05487025e-31] [ 3.87005971e-09 4.10336958e-32 1.05487025e-31] [ 3.87005971e-09 2.05168479e-32 -5.27435123e-32] [-3.87005971e-09 1.96603485e-46 0.00000000e+00] [ 3.87005971e-09 2.05168479e-32 0.00000000e+00] [-3.87005971e-09 1.96603485e-46 0.00000000e+00] [-2.15226724e-46 -9.49099246e-10 -5.76410195e-09] [ 2.15226724e-46 9.49099246e-10 -5.76410195e-09] [-2.15226724e-46 -9.49099246e-10 5.76410195e-09] [ 2.15226724e-46 9.49099246e-10 5.76410195e-09] [-2.15226724e-46 -9.49099246e-10 -5.76410195e-09] [ 2.15226724e-46 9.49099246e-10 -5.76410195e-09] [-2.15226724e-46 -9.49099246e-10 5.76410195e-09] [ 2.15226724e-46 9.49099246e-10 5.76410195e-09] [-8.78057243e-09 -1.77756910e-09 -1.05487025e-31] [ 8.78057243e-09 1.77756910e-09 1.18672903e-31] [ 8.78057243e-09 -1.77756910e-09 0.00000000e+00] [-8.78057243e-09 1.77756910e-09 -1.31858781e-32] [-8.78057243e-09 -1.77756910e-09 -5.27435123e-32] [ 8.78057243e-09 1.77756910e-09 5.27435123e-32] [ 8.78057243e-09 -1.77756910e-09 0.00000000e+00] [-8.78057243e-09 1.77756910e-09 2.63717561e-32] [ 1.94094887e-45 8.55912814e-09 -2.10974049e-31] [-1.94094887e-45 -8.55912814e-09 1.05487025e-31] [ 1.94094887e-45 8.55912814e-09 -2.10974049e-31] [-1.94094887e-45 -8.55912814e-09 2.63717561e-31]] stress = [-5.33782922e-11 -7.37638244e-11 -3.26554955e-11 0.00000000e+00 0.00000000e+00 -7.88855953e-49] energy per atom = -4.624557754422027 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0