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 11:53:29 -17.968912 6.378970 BFGS: 1 11:53:29 -18.803683 4.375717 BFGS: 2 11:53:29 -19.406943 3.966306 BFGS: 3 11:53:29 -19.910199 3.347257 BFGS: 4 11:53:29 -20.266740 2.422072 BFGS: 5 11:53:29 -20.469913 1.160606 BFGS: 6 11:53:29 -20.527758 1.075203 BFGS: 7 11:53:29 -20.570507 1.493095 BFGS: 8 11:53:29 -20.527848 6.447549 BFGS: 9 11:53:29 -20.794657 3.631407 BFGS: 10 11:53:29 -21.030435 2.646928 BFGS: 11 11:53:29 -21.280986 3.292055 BFGS: 12 11:53:29 -21.550039 3.932822 BFGS: 13 11:53:29 -21.832417 4.566845 BFGS: 14 11:53:29 -22.120663 5.161567 BFGS: 15 11:53:29 -22.416422 5.744618 BFGS: 16 11:53:29 -22.720571 6.351351 BFGS: 17 11:53:29 -23.055406 6.940187 BFGS: 18 11:53:29 -23.437531 7.501552 BFGS: 19 11:53:29 -23.876187 8.478773 BFGS: 20 11:53:29 -24.394704 9.357945 BFGS: 21 11:53:29 -24.997251 10.136310 BFGS: 22 11:53:29 -25.696974 10.832272 BFGS: 23 11:53:29 -26.502029 11.432654 BFGS: 24 11:53:29 -27.414544 11.913235 BFGS: 25 11:53:30 -28.434461 12.467513 BFGS: 26 11:53:30 -29.568525 13.425406 BFGS: 27 11:53:30 -30.820277 14.380707 BFGS: 28 11:53:30 -32.194436 15.389719 BFGS: 29 11:53:30 -33.698814 16.436269 BFGS: 30 11:53:30 -35.338565 17.455090 BFGS: 31 11:53:30 -37.119010 18.434176 BFGS: 32 11:53:30 -39.042760 19.263797 BFGS: 33 11:53:30 -41.114338 19.841183 BFGS: 34 11:53:30 -43.343425 20.018144 BFGS: 35 11:53:30 -45.783534 19.472631 BFGS: 36 11:53:31 -47.944726 18.273552 BFGS: 37 11:53:31 -49.756713 19.581404 BFGS: 38 11:53:31 -51.295515 21.448731 BFGS: 39 11:53:31 -53.431274 25.440665 BFGS: 40 11:53:31 -55.160586 29.594399 BFGS: 41 11:53:31 -56.708309 32.993662 BFGS: 42 11:53:31 -58.230106 35.435988 BFGS: 43 11:53:31 -59.687817 41.003045 BFGS: 44 11:53:32 -61.017268 52.074159 BFGS: 45 11:53:32 -62.222610 63.616810 BFGS: 46 11:53:32 -63.689356 73.576074 BFGS: 47 11:53:32 -65.970862 72.385761 BFGS: 48 11:53:32 -68.487791 63.734588 BFGS: 49 11:53:32 -70.817206 53.541887 BFGS: 50 11:53:32 -72.817178 44.517756 BFGS: 51 11:53:32 -74.576047 36.872003 BFGS: 52 11:53:33 -76.168564 30.452805 BFGS: 53 11:53:33 -77.627293 24.961597 BFGS: 54 11:53:33 -78.935791 20.499851 BFGS: 55 11:53:33 -80.044685 22.065995 BFGS: 56 11:53:33 -80.866067 23.160829 BFGS: 57 11:53:33 -81.366562 23.242112 BFGS: 58 11:53:34 -81.771010 21.788134 BFGS: 59 11:53:34 -83.409370 15.479569 BFGS: 60 11:53:34 -84.687173 10.992463 BFGS: 61 11:53:34 -85.514112 12.044030 BFGS: 62 11:53:34 -85.895362 12.288787 BFGS: 63 11:53:34 -86.002444 11.012273 BFGS: 64 11:53:34 -86.170750 7.754157 BFGS: 65 11:53:34 -86.309507 4.166789 BFGS: 66 11:53:34 -86.391316 1.746147 BFGS: 67 11:53:34 -86.412735 0.530349 BFGS: 68 11:53:34 -86.418462 0.210067 BFGS: 69 11:53:34 -86.419390 0.070544 BFGS: 70 11:53:34 -86.419413 0.011147 BFGS: 71 11:53:35 -86.419414 0.004236 BFGS: 72 11:53:35 -86.419414 0.001050 BFGS: 73 11:53:35 -86.419414 0.000164 BFGS: 74 11:53:35 -86.419414 0.000014 BFGS: 75 11:53:35 -86.419414 0.000001 BFGS: 76 11:53:35 -86.419414 0.000000 BFGS: 77 11:53:35 -86.419414 0.000000 BFGS: 78 11:53:35 -86.419414 0.000000 Minimization converged after 78 steps. Maximum force component: 1.3742867068411609e-09 eV/Angstrom Maximum stress component: 2.5392787438503647e-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([[2.1809873911911195, -9.763646023196214e-17, 1.5609694123943468e-32], [-1.0904936955955598, 1.8887904861050593, 3.125977021395247e-32], [3.700960074774146e-32, 1.059041856123138e-31, 3.671837122381231]]) forces = [[ 2.29399425e-30 -3.97331459e-30 1.13081987e-09] [-2.29399425e-30 3.97331459e-30 -1.13081987e-09] [-9.17597700e-30 7.94662919e-30 -1.37428671e-09] [ 9.17597700e-30 -7.94662919e-30 1.37428671e-09]] stress = [-1.28695710e-12 -1.28695710e-12 -2.53927874e-10 7.58301613e-32 -1.31341692e-31 -6.65599750e-28] energy per atom = -21.604853568772263 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0