element(s): ['Ga'] AFLOW prototype label: A_oC8_63_g Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.7917', '0.59708408', '0.58838251', '0.83822815', '0.82662815'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0.33822815 0.32662815 0.25 ]] spacegroup = 63 cell = [[7.7917, 0, 0], [0, 4.6523, 0], [0, 0, 4.5845]] ========================================= Step Time Energy fmax BFGS: 0 16:39:31 -29.683697 6.0410 BFGS: 1 16:39:31 -30.521116 6.1693 BFGS: 2 16:39:31 -31.343875 6.2847 BFGS: 3 16:39:31 -32.150461 6.3906 BFGS: 4 16:39:31 -32.937416 6.4672 BFGS: 5 16:39:31 -33.700711 6.5259 BFGS: 6 16:39:31 -34.434554 6.5683 BFGS: 7 16:39:31 -35.139614 6.5940 BFGS: 8 16:39:31 -35.830450 6.6040 BFGS: 9 16:39:31 -36.509685 6.5962 BFGS: 10 16:39:31 -37.175084 6.5617 BFGS: 11 16:39:31 -37.826120 6.5078 BFGS: 12 16:39:31 -38.460174 6.4165 BFGS: 13 16:39:31 -39.076268 6.2940 BFGS: 14 16:39:31 -39.669693 6.1404 BFGS: 15 16:39:31 -40.241957 5.9708 BFGS: 16 16:39:31 -40.785022 5.7550 BFGS: 17 16:39:31 -41.305677 5.4925 BFGS: 18 16:39:31 -41.791904 5.2158 BFGS: 19 16:39:31 -42.258287 4.8678 BFGS: 20 16:39:31 -42.673548 4.5387 BFGS: 21 16:39:31 -43.094722 4.0423 BFGS: 22 16:39:31 -43.437088 3.7055 BFGS: 23 16:39:32 -43.784707 3.3361 BFGS: 24 16:39:32 -44.085787 3.1310 BFGS: 25 16:39:32 -44.372564 2.8762 BFGS: 26 16:39:32 -44.641155 2.6837 BFGS: 27 16:39:32 -44.895971 2.5010 BFGS: 28 16:39:32 -45.145797 2.3708 BFGS: 29 16:39:32 -45.396929 2.9916 BFGS: 30 16:39:32 -45.652391 3.6560 BFGS: 31 16:39:32 -45.996216 3.7429 BFGS: 32 16:39:32 -46.339101 3.7778 BFGS: 33 16:39:32 -46.720553 3.9646 BFGS: 34 16:39:32 -47.194709 4.1705 BFGS: 35 16:39:32 -47.753952 4.3406 BFGS: 36 16:39:32 -48.376321 4.4664 BFGS: 37 16:39:32 -49.042485 4.5574 BFGS: 38 16:39:33 -49.742457 4.6194 BFGS: 39 16:39:33 -50.469474 4.6578 BFGS: 40 16:39:33 -51.215706 4.6842 BFGS: 41 16:39:33 -51.976353 4.6969 BFGS: 42 16:39:33 -52.743686 4.6966 BFGS: 43 16:39:33 -53.507420 4.6822 BFGS: 44 16:39:33 -54.256975 4.6406 BFGS: 45 16:39:33 -54.980223 4.5523 BFGS: 46 16:39:33 -55.660208 4.3836 BFGS: 47 16:39:33 -56.272029 4.0955 BFGS: 48 16:39:33 -56.780263 3.6500 BFGS: 49 16:39:33 -57.119508 3.0989 BFGS: 50 16:39:33 -57.329812 2.4496 BFGS: 51 16:39:33 -57.454886 1.7355 BFGS: 52 16:39:33 -57.523970 0.9992 BFGS: 53 16:39:33 -57.553285 0.2485 BFGS: 54 16:39:33 -57.555928 0.1127 BFGS: 55 16:39:33 -57.556250 0.0324 BFGS: 56 16:39:33 -57.556278 0.0291 BFGS: 57 16:39:34 -57.556341 0.0446 BFGS: 58 16:39:34 -57.556466 0.0611 BFGS: 59 16:39:34 -57.556731 0.0760 BFGS: 60 16:39:34 -57.557095 0.0703 BFGS: 61 16:39:34 -57.557052 0.0859 BFGS: 62 16:39:35 -57.557756 0.0374 BFGS: 63 16:39:35 -57.557852 0.0161 BFGS: 64 16:39:35 -57.557882 0.0014 BFGS: 65 16:39:35 -57.557882 0.0005 BFGS: 66 16:39:35 -57.557882 0.0001 BFGS: 67 16:39:36 -57.557882 0.0000 BFGS: 68 16:39:36 -57.557882 0.0000 BFGS: 69 16:39:36 -57.557882 0.0000 BFGS: 70 16:39:36 -57.557882 0.0000 BFGS: 71 16:39:36 -57.557882 0.0000 Minimization converged after 71 steps. Maximum force component: 3.640330614007226e-09 eV/Angstrom Maximum stress component: 1.0141242866707679e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[0.35763141 0.25 0.25 ] [0.64236859 0.75 0.75 ] [0.64236859 0.25 0.25 ] [0.35763141 0.75 0.75 ] [0.85763141 0.75 0.25 ] [0.14236859 0.25 0.75 ] [0.14236859 0.75 0.25 ] [0.85763141 0.25 0.75 ]] cellpar = Cell([[8.107238903178683, -5.449081061903229e-36, 0.0], [-1.5442654520549978e-35, 3.3036780549027718, 0.0], [0.0, 0.0, 3.303678054940487]]) forces = [[-3.42636745e-09 -3.64033061e-09 2.60614246e-30] [ 3.42636745e-09 3.64033061e-09 -2.60614246e-30] [ 3.42636745e-09 -3.64033061e-09 1.30307123e-30] [-3.42636745e-09 3.64033061e-09 -1.30307123e-30] [-3.42636745e-09 -3.64033061e-09 5.21228492e-30] [ 3.42636745e-09 3.64033061e-09 -5.21228492e-30] [ 3.42636745e-09 -3.64033061e-09 5.21228492e-30] [-3.42636745e-09 3.64033061e-09 -5.21228492e-30]] stress = [-1.01412429e-10 -5.96866407e-11 -5.72177508e-11 0.00000000e+00 0.00000000e+00 -4.27711690e-46] energy per atom = -7.194735293064278 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_63_g, while relaxed is A_tI4_139_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.