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 15:48:29 -29.683697 6.040956 BFGS: 1 15:48:29 -30.521116 6.169333 BFGS: 2 15:48:29 -31.343875 6.284747 BFGS: 3 15:48:29 -32.150461 6.390609 BFGS: 4 15:48:29 -32.937416 6.467181 BFGS: 5 15:48:29 -33.700711 6.525943 BFGS: 6 15:48:29 -34.434554 6.568313 BFGS: 7 15:48:29 -35.139614 6.594003 BFGS: 8 15:48:29 -35.830450 6.604032 BFGS: 9 15:48:29 -36.509685 6.596151 BFGS: 10 15:48:29 -37.175084 6.561730 BFGS: 11 15:48:29 -37.826120 6.507774 BFGS: 12 15:48:29 -38.460174 6.416549 BFGS: 13 15:48:29 -39.076268 6.293990 BFGS: 14 15:48:29 -39.669693 6.140412 BFGS: 15 15:48:29 -40.241957 5.970823 BFGS: 16 15:48:29 -40.785022 5.755035 BFGS: 17 15:48:29 -41.305677 5.492532 BFGS: 18 15:48:29 -41.791904 5.215793 BFGS: 19 15:48:29 -42.258287 4.867786 BFGS: 20 15:48:29 -42.673548 4.538687 BFGS: 21 15:48:29 -43.094722 4.042345 BFGS: 22 15:48:29 -43.437088 3.705534 BFGS: 23 15:48:29 -43.784707 3.336134 BFGS: 24 15:48:29 -44.085787 3.131045 BFGS: 25 15:48:29 -44.372564 2.876195 BFGS: 26 15:48:29 -44.641155 2.683663 BFGS: 27 15:48:29 -44.895971 2.500957 BFGS: 28 15:48:29 -45.145797 2.370807 BFGS: 29 15:48:29 -45.396929 2.991609 BFGS: 30 15:48:29 -45.652391 3.655967 BFGS: 31 15:48:29 -45.996216 3.742898 BFGS: 32 15:48:29 -46.339101 3.777771 BFGS: 33 15:48:29 -46.720553 3.964619 BFGS: 34 15:48:29 -47.194709 4.170538 BFGS: 35 15:48:29 -47.753952 4.340587 BFGS: 36 15:48:29 -48.376321 4.466444 BFGS: 37 15:48:29 -49.042485 4.557365 BFGS: 38 15:48:30 -49.742457 4.619400 BFGS: 39 15:48:30 -50.469474 4.657840 BFGS: 40 15:48:30 -51.215706 4.684185 BFGS: 41 15:48:30 -51.976353 4.696894 BFGS: 42 15:48:30 -52.743686 4.696560 BFGS: 43 15:48:30 -53.507420 4.682207 BFGS: 44 15:48:30 -54.256975 4.640635 BFGS: 45 15:48:30 -54.980223 4.552332 BFGS: 46 15:48:30 -55.660208 4.383571 BFGS: 47 15:48:30 -56.272029 4.095544 BFGS: 48 15:48:30 -56.780263 3.650032 BFGS: 49 15:48:30 -57.119508 3.098923 BFGS: 50 15:48:30 -57.329812 2.449562 BFGS: 51 15:48:30 -57.454886 1.735515 BFGS: 52 15:48:30 -57.523970 0.999152 BFGS: 53 15:48:30 -57.553285 0.248461 BFGS: 54 15:48:30 -57.555928 0.112727 BFGS: 55 15:48:30 -57.556250 0.032368 BFGS: 56 15:48:30 -57.556278 0.029086 BFGS: 57 15:48:30 -57.556341 0.044642 BFGS: 58 15:48:30 -57.556466 0.061106 BFGS: 59 15:48:30 -57.556731 0.075997 BFGS: 60 15:48:30 -57.557095 0.070282 BFGS: 61 15:48:30 -57.557052 0.085886 BFGS: 62 15:48:30 -57.557756 0.037444 BFGS: 63 15:48:30 -57.557852 0.016112 BFGS: 64 15:48:30 -57.557882 0.001361 BFGS: 65 15:48:30 -57.557882 0.000536 BFGS: 66 15:48:30 -57.557882 0.000099 BFGS: 67 15:48:30 -57.557882 0.000041 BFGS: 68 15:48:30 -57.557882 0.000001 BFGS: 69 15:48:30 -57.557882 0.000000 BFGS: 70 15:48:30 -57.557882 0.000000 BFGS: 71 15:48:30 -57.557882 0.000000 Minimization converged after 71 steps. Maximum force component: 3.640353002922696e-09 eV/Angstrom Maximum stress component: 1.0141651062615561e-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([[8.107238903178681, -2.9309663542118265e-36, 0.0], [3.6722718196133906e-36, 3.3036780549027718, 0.0], [0.0, 0.0, 3.3036780549404874]]) forces = [[-3.42645727e-09 -3.64035300e-09 -3.25767808e-31] [ 3.42645727e-09 3.64035300e-09 0.00000000e+00] [ 3.42645727e-09 -3.64035300e-09 8.14419519e-32] [-3.42645727e-09 3.64035300e-09 -8.14419519e-32] [-3.42645727e-09 -3.64035300e-09 -1.62883904e-31] [ 3.42645727e-09 3.64035300e-09 0.00000000e+00] [ 3.42645727e-09 -3.64035300e-09 0.00000000e+00] [-3.42645727e-09 3.64035300e-09 -2.44325856e-31]] stress = [-1.01416511e-10 -5.96846915e-11 -5.72159358e-11 0.00000000e+00 0.00000000e+00 1.84081338e-33] energy per atom = -7.194735293064276 =============================================== 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.