element(s): ['H', 'Si'] AFLOW prototype label: AB_hP4_164_d_d Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8789', '1.4818119', '0.67598613', '0.93726379'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.32401387] [0.33333333 0.66666667 0.06273621]] spacegroup = 164 cell = [[3.8789, 0, 0], [-1.93945, 3.3592259387395, 0], [0, 0, 5.7478]] ========================================= Step Time Energy fmax BFGS: 0 15:40:29 -17.968912 6.3790 BFGS: 1 15:40:29 -18.803683 4.3757 BFGS: 2 15:40:29 -19.406943 3.9663 BFGS: 3 15:40:29 -19.910199 3.3473 BFGS: 4 15:40:29 -20.266740 2.4221 BFGS: 5 15:40:29 -20.469913 1.1606 BFGS: 6 15:40:29 -20.527758 1.0752 BFGS: 7 15:40:29 -20.570507 1.4931 BFGS: 8 15:40:29 -20.527848 6.4475 BFGS: 9 15:40:29 -20.794657 3.6314 BFGS: 10 15:40:29 -21.030435 2.6469 BFGS: 11 15:40:29 -21.280986 3.2921 BFGS: 12 15:40:29 -21.550039 3.9328 BFGS: 13 15:40:29 -21.832417 4.5668 BFGS: 14 15:40:29 -22.120663 5.1616 BFGS: 15 15:40:29 -22.416422 5.7446 BFGS: 16 15:40:29 -22.720571 6.3514 BFGS: 17 15:40:29 -23.055406 6.9402 BFGS: 18 15:40:29 -23.437531 7.5016 BFGS: 19 15:40:29 -23.876187 8.4788 BFGS: 20 15:40:29 -24.394704 9.3579 BFGS: 21 15:40:29 -24.997251 10.1363 BFGS: 22 15:40:29 -25.696974 10.8323 BFGS: 23 15:40:29 -26.502029 11.4327 BFGS: 24 15:40:29 -27.414544 11.9132 BFGS: 25 15:40:29 -28.434461 12.4675 BFGS: 26 15:40:29 -29.568525 13.4254 BFGS: 27 15:40:29 -30.820277 14.3807 BFGS: 28 15:40:29 -32.194436 15.3897 BFGS: 29 15:40:29 -33.698814 16.4363 BFGS: 30 15:40:29 -35.338565 17.4551 BFGS: 31 15:40:29 -37.119010 18.4342 BFGS: 32 15:40:29 -39.042760 19.2638 BFGS: 33 15:40:29 -41.114338 19.8412 BFGS: 34 15:40:29 -43.343425 20.0181 BFGS: 35 15:40:30 -45.783534 19.4726 BFGS: 36 15:40:30 -47.944726 18.2736 BFGS: 37 15:40:30 -49.756713 19.5814 BFGS: 38 15:40:30 -51.295515 21.4487 BFGS: 39 15:40:30 -53.431274 25.4407 BFGS: 40 15:40:30 -55.160586 29.5944 BFGS: 41 15:40:30 -56.708309 32.9937 BFGS: 42 15:40:30 -58.230106 35.4360 BFGS: 43 15:40:30 -59.687817 41.0030 BFGS: 44 15:40:30 -61.017268 52.0742 BFGS: 45 15:40:30 -62.222610 63.6168 BFGS: 46 15:40:30 -63.689356 73.5761 BFGS: 47 15:40:30 -65.970862 72.3858 BFGS: 48 15:40:30 -68.487791 63.7346 BFGS: 49 15:40:30 -70.817206 53.5419 BFGS: 50 15:40:30 -72.817178 44.5178 BFGS: 51 15:40:30 -74.576047 36.8720 BFGS: 52 15:40:30 -76.168564 30.4528 BFGS: 53 15:40:30 -77.627293 24.9616 BFGS: 54 15:40:30 -78.935791 20.4999 BFGS: 55 15:40:30 -80.044685 22.0660 BFGS: 56 15:40:30 -80.866067 23.1608 BFGS: 57 15:40:30 -81.366562 23.2421 BFGS: 58 15:40:30 -81.771010 21.7881 BFGS: 59 15:40:31 -83.409370 15.4796 BFGS: 60 15:40:31 -84.687173 10.9925 BFGS: 61 15:40:31 -85.514112 12.0440 BFGS: 62 15:40:31 -85.895362 12.2888 BFGS: 63 15:40:31 -86.002444 11.0123 BFGS: 64 15:40:31 -86.170750 7.7542 BFGS: 65 15:40:31 -86.309507 4.1668 BFGS: 66 15:40:31 -86.391316 1.7461 BFGS: 67 15:40:31 -86.412735 0.5303 BFGS: 68 15:40:31 -86.418462 0.2101 BFGS: 69 15:40:31 -86.419390 0.0705 BFGS: 70 15:40:31 -86.419413 0.0111 BFGS: 71 15:40:31 -86.419414 0.0042 BFGS: 72 15:40:31 -86.419414 0.0011 BFGS: 73 15:40:32 -86.419414 0.0002 BFGS: 74 15:40:32 -86.419414 0.0000 BFGS: 75 15:40:32 -86.419414 0.0000 BFGS: 76 15:40:32 -86.419414 0.0000 BFGS: 77 15:40:32 -86.419414 0.0000 BFGS: 78 15:40:32 -86.419414 0.0000 Minimization converged after 78 steps. Maximum force component: 1.3744386720599985e-09 eV/Angstrom Maximum stress component: 2.539442619634135e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.61019238] [0.66666666 0.33333334 0.38980762] [0.33333333 0.66666667 0.23657447] [0.66666666 0.33333334 0.76342553]] cellpar = Cell([[2.180987391191119, 4.843016227853033e-17, -1.1637572402278404e-32], [-1.0904936955955595, 1.888790486105059, -2.4102679538622533e-32], [-2.855374784298981e-32, -8.090084668164153e-32, 3.671837122381231]]) forces = [[ 6.88198275e-30 -3.97331459e-30 1.13073619e-09] [-6.88198275e-30 3.97331459e-30 -1.13073619e-09] [ 9.17597700e-30 -7.94662919e-30 -1.37443867e-09] [-9.17597700e-30 7.94662919e-30 1.37443867e-09]] stress = [-1.32052783e-12 -1.32052783e-12 -2.53944262e-10 -3.03320645e-31 -6.22814720e-42 1.70644187e-28] energy per atom = -21.604853568772256 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0