element(s): ['K', 'Na'] AFLOW prototype label: AB2_hP12_194_f_ah Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2981', '1.6441266', '0.56259132', '0.16746243'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['K', 'Na', 'Na'] representative atom coordinates = [[0.33333333 0.66666667 0.56259132] [0. 0. 0. ] [0.16746243 0.33492486 0.25 ]] spacegroup = 194 cell = [[7.2981, 0, 0], [-3.64905, 6.3203399993592, 0], [0, 0, 11.999]] ========================================= Step Time Energy fmax BFGS: 0 17:25:54 -44.258798 5.5207 BFGS: 1 17:25:54 -45.088785 5.5810 BFGS: 2 17:25:54 -45.926339 5.6373 BFGS: 3 17:25:54 -46.770845 5.6891 BFGS: 4 17:25:54 -47.622192 5.7408 BFGS: 5 17:25:54 -48.480957 5.7872 BFGS: 6 17:25:54 -49.343867 5.8245 BFGS: 7 17:25:54 -50.211129 5.8535 BFGS: 8 17:25:54 -51.080597 5.8754 BFGS: 9 17:25:54 -51.951108 5.8894 BFGS: 10 17:25:54 -52.821378 5.8948 BFGS: 11 17:25:54 -53.690448 5.8993 BFGS: 12 17:25:54 -54.555957 5.8859 BFGS: 13 17:25:54 -55.416900 5.8617 BFGS: 14 17:25:54 -56.272295 5.8352 BFGS: 15 17:25:54 -57.117907 5.7856 BFGS: 16 17:25:54 -57.952790 5.7270 BFGS: 17 17:25:54 -58.775749 5.6467 BFGS: 18 17:25:54 -59.582195 5.5486 BFGS: 19 17:25:54 -60.369106 5.4310 BFGS: 20 17:25:54 -61.133623 5.2972 BFGS: 21 17:25:54 -61.873068 5.1377 BFGS: 22 17:25:54 -62.583006 4.9498 BFGS: 23 17:25:54 -63.259721 4.7355 BFGS: 24 17:25:54 -63.899096 4.4897 BFGS: 25 17:25:54 -64.497380 4.2139 BFGS: 26 17:25:54 -65.052882 3.9119 BFGS: 27 17:25:54 -65.557370 3.5606 BFGS: 28 17:25:54 -66.006743 3.1684 BFGS: 29 17:25:54 -66.396176 2.7333 BFGS: 30 17:25:54 -66.720496 2.2513 BFGS: 31 17:25:54 -66.973917 1.7254 BFGS: 32 17:25:54 -67.151005 1.1391 BFGS: 33 17:25:54 -67.246490 0.4977 BFGS: 34 17:25:54 -67.262998 0.0724 BFGS: 35 17:25:54 -67.263203 0.0627 BFGS: 36 17:25:54 -67.263369 0.0652 BFGS: 37 17:25:54 -67.263634 0.0421 BFGS: 38 17:25:54 -67.263716 0.0141 BFGS: 39 17:25:54 -67.263728 0.0023 BFGS: 40 17:25:54 -67.263729 0.0003 BFGS: 41 17:25:54 -67.263729 0.0002 BFGS: 42 17:25:54 -67.263729 0.0001 BFGS: 43 17:25:54 -67.263729 0.0000 BFGS: 44 17:25:54 -67.263729 0.0000 BFGS: 45 17:25:54 -67.263729 0.0000 BFGS: 46 17:25:54 -67.263729 0.0000 BFGS: 47 17:25:54 -67.263729 0.0000 Minimization converged after 47 steps. Maximum force component: 1.0268557776170917e-09 eV/Angstrom Maximum stress component: 7.174132659145506e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K', 'K', 'K', 'K', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'] basis = [[3.33333330e-01 6.66666670e-01 5.62737372e-01] [6.66666663e-01 3.33333337e-01 6.27373720e-02] [6.66666663e-01 3.33333337e-01 4.37262628e-01] [3.33333330e-01 6.66666670e-01 9.37262628e-01] [9.99999997e-01 3.33333347e-09 6.03778199e-61] [9.99999997e-01 3.33333347e-09 5.00000000e-01] [1.68388492e-01 3.36776995e-01 2.50000000e-01] [6.63223005e-01 8.31611508e-01 2.50000000e-01] [1.68388492e-01 8.31611508e-01 2.50000000e-01] [8.31611501e-01 6.63223012e-01 7.50000000e-01] [3.36776988e-01 1.68388499e-01 7.50000000e-01] [8.31611501e-01 1.68388499e-01 7.50000000e-01]] cellpar = Cell([[6.3318018913694685, -1.9887758637306905e-19, -1.8951530219499032e-36], [-3.1659009456847342, 5.483501289656312, -5.107002585926826e-36], [-6.976708119281751e-36, 3.172081245539803e-36, 10.306790294898926]]) forces = [[ 1.66497032e-30 -1.44190660e-30 -1.02685578e-09] [-1.24872774e-30 2.16285990e-30 -1.02685578e-09] [-1.66497032e-30 3.16083753e-46 1.02685578e-09] [ 2.08121290e-30 -7.20953299e-31 1.02685578e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.23950964e-27 -4.08408291e-11 4.50941866e-47] [ 3.53691956e-11 2.04204146e-11 4.23469996e-32] [-3.53691956e-11 2.04204146e-11 -1.69387998e-31] [-1.22283889e-27 4.08408291e-11 -4.50941866e-47] [-3.53691956e-11 -2.04204146e-11 3.31333433e-47] [ 3.53691956e-11 -2.04204146e-11 1.19608433e-47]] stress = [ 7.17413266e-12 7.17413266e-12 -2.06265208e-12 -5.81577776e-34 1.00732226e-33 1.71733725e-27] energy per atom = -5.6053107097810795 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0