element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 15:26:54 -70.445178 0.800008 BFGS: 1 15:26:54 -70.494755 0.787229 BFGS: 2 15:26:54 -70.614978 0.748489 BFGS: 3 15:26:54 -70.678804 0.719388 BFGS: 4 15:26:54 -70.735491 0.682543 BFGS: 5 15:26:54 -70.792824 0.639933 BFGS: 6 15:26:54 -70.850115 0.582308 BFGS: 7 15:26:54 -70.905357 0.506594 BFGS: 8 15:26:54 -70.957063 0.470956 BFGS: 9 15:26:54 -70.993535 0.388223 BFGS: 10 15:26:54 -71.020823 0.305630 BFGS: 11 15:26:54 -71.038500 0.227221 BFGS: 12 15:26:54 -71.047329 0.195822 BFGS: 13 15:26:54 -71.059975 0.187511 BFGS: 14 15:26:54 -71.071678 0.186878 BFGS: 15 15:26:54 -71.080257 0.187199 BFGS: 16 15:26:54 -71.087208 0.183317 BFGS: 17 15:26:54 -71.096896 0.189513 BFGS: 18 15:26:54 -71.110375 0.220068 BFGS: 19 15:26:54 -71.123039 0.183234 BFGS: 20 15:26:54 -71.131474 0.126151 BFGS: 21 15:26:54 -71.137153 0.225493 BFGS: 22 15:26:54 -71.141766 0.267817 BFGS: 23 15:26:54 -71.149230 0.203997 BFGS: 24 15:26:54 -71.155402 0.092388 BFGS: 25 15:26:54 -71.157968 0.093669 BFGS: 26 15:26:54 -71.160479 0.094464 BFGS: 27 15:26:54 -71.162519 0.093276 BFGS: 28 15:26:54 -71.164492 0.082431 BFGS: 29 15:26:54 -71.166366 0.070701 BFGS: 30 15:26:54 -71.168212 0.088640 BFGS: 31 15:26:54 -71.170119 0.095714 BFGS: 32 15:26:54 -71.172267 0.095761 BFGS: 33 15:26:54 -71.178806 0.154720 BFGS: 34 15:26:54 -71.187471 0.161543 BFGS: 35 15:26:54 -71.199828 0.235836 BFGS: 36 15:26:54 -71.214644 0.333691 BFGS: 37 15:26:54 -71.230715 0.437168 BFGS: 38 15:26:54 -71.256376 0.568158 BFGS: 39 15:26:54 -71.288681 0.694984 BFGS: 40 15:26:54 -71.329261 0.809768 BFGS: 41 15:26:54 -71.377692 0.896131 BFGS: 42 15:26:54 -71.434657 0.942650 BFGS: 43 15:26:54 -71.483883 0.971912 BFGS: 44 15:26:54 -71.548062 0.987354 BFGS: 45 15:26:55 -71.591623 1.011215 BFGS: 46 15:26:55 -71.616106 0.900979 BFGS: 47 15:26:55 -71.658285 0.856522 BFGS: 48 15:26:55 -71.737901 0.564620 BFGS: 49 15:26:55 -71.806866 0.449197 BFGS: 50 15:26:55 -71.848552 0.308645 BFGS: 51 15:26:55 -71.866154 0.263925 BFGS: 52 15:26:55 -71.875030 0.233661 BFGS: 53 15:26:55 -71.881965 0.195321 BFGS: 54 15:26:55 -71.886530 0.192328 BFGS: 55 15:26:55 -71.893676 0.185126 BFGS: 56 15:26:55 -71.905869 0.231216 BFGS: 57 15:26:55 -71.919170 0.238395 BFGS: 58 15:26:55 -71.932663 0.208351 BFGS: 59 15:26:55 -71.944681 0.155078 BFGS: 60 15:26:55 -71.954422 0.165431 BFGS: 61 15:26:55 -71.961330 0.146366 BFGS: 62 15:26:55 -71.964292 0.095684 BFGS: 63 15:26:55 -71.965498 0.046543 BFGS: 64 15:26:55 -71.965992 0.034006 BFGS: 65 15:26:55 -71.966104 0.038093 BFGS: 66 15:26:55 -71.966219 0.041403 BFGS: 67 15:26:55 -71.966358 0.042381 BFGS: 68 15:26:55 -71.966753 0.048015 BFGS: 69 15:26:55 -71.967277 0.056282 BFGS: 70 15:26:55 -71.967862 0.044387 BFGS: 71 15:26:55 -71.968125 0.019131 BFGS: 72 15:26:55 -71.968181 0.006178 BFGS: 73 15:26:55 -71.968189 0.004278 BFGS: 74 15:26:55 -71.968192 0.004417 BFGS: 75 15:26:55 -71.968193 0.004491 BFGS: 76 15:26:55 -71.968194 0.004497 BFGS: 77 15:26:55 -71.968194 0.004538 BFGS: 78 15:26:55 -71.968194 0.004532 BFGS: 79 15:26:55 -71.968195 0.004513 BFGS: 80 15:26:55 -71.968195 0.004429 BFGS: 81 15:26:55 -71.968197 0.004556 BFGS: 82 15:26:55 -71.968200 0.005460 BFGS: 83 15:26:55 -71.968205 0.005072 BFGS: 84 15:26:55 -71.968208 0.002817 BFGS: 85 15:26:55 -71.968209 0.000696 BFGS: 86 15:26:55 -71.968209 0.000156 BFGS: 87 15:26:55 -71.968209 0.000056 BFGS: 88 15:26:55 -71.968209 0.000014 BFGS: 89 15:26:55 -71.968209 0.000001 BFGS: 90 15:26:55 -71.968209 0.000000 BFGS: 91 15:26:55 -71.968209 0.000000 BFGS: 92 15:26:55 -71.968209 0.000000 Minimization converged after 92 steps. Maximum force component: 5.545338169831973e-09 eV/Angstrom Maximum stress component: 1.7321360378061503e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.56535822e-01 1.21378815e-32 8.53833933e-01] [4.34641783e-02 1.09439916e-33 1.46166067e-01] [4.56535822e-01 5.00000000e-01 8.53833933e-01] [5.43464178e-01 5.00000000e-01 1.46166067e-01] [4.33572048e-01 8.75519324e-33 6.63028335e-01] [5.66427952e-01 7.95926659e-33 3.36971665e-01] [9.33572048e-01 5.00000000e-01 6.63028335e-01] [6.64279522e-02 5.00000000e-01 3.36971665e-01] [7.90961702e-01 4.29054214e-33 1.60349652e-02] [2.09038298e-01 4.77555995e-33 9.83965035e-01] [2.90961702e-01 5.00000000e-01 1.60349652e-02] [7.09038298e-01 5.00000000e-01 9.83965035e-01] [2.71461213e-01 5.57148661e-33 5.91006240e-01] [7.28538787e-01 8.45672075e-33 4.08993760e-01] [7.71461213e-01 5.00000000e-01 5.91006240e-01] [2.28538787e-01 5.00000000e-01 4.08993760e-01]] cellpar = Cell([[13.62601272524241, -2.190114158317856e-17, 0.6518653730368392], [-5.763552365608201e-18, 3.8715726854993493, 4.510217831547255e-18], [1.0036898549687494, 6.40578936279318e-18, 5.733298193900565]]) forces = [[ 1.73308427e-10 2.09509683e-27 1.69115225e-09] [-1.73308427e-10 -2.09509683e-27 -1.69115225e-09] [ 1.73308427e-10 2.09509683e-27 1.69115225e-09] [-1.73308427e-10 -2.09509683e-27 -1.69115225e-09] [-3.69036944e-09 1.40021963e-26 5.54533817e-09] [ 3.69036944e-09 -1.40021963e-26 -5.54533817e-09] [-3.69036944e-09 1.40021963e-26 5.54533817e-09] [ 3.69036944e-09 -1.40021963e-26 -5.54533817e-09] [ 3.25366938e-09 -1.32456768e-26 -5.52751289e-09] [-3.25366938e-09 1.32456768e-26 5.52751289e-09] [ 3.25366938e-09 -1.32456768e-26 -5.52751289e-09] [-3.25366938e-09 1.32456768e-26 5.52751289e-09] [ 2.47810141e-09 -1.57622734e-27 1.82493556e-09] [-2.47810141e-09 1.57622734e-27 -1.82493556e-09] [ 2.47810141e-09 -1.57622734e-27 1.82493556e-09] [-2.47810141e-09 1.57622734e-27 -1.82493556e-09]] stress = [-7.33462748e-11 -1.73213604e-10 6.13502074e-11 -6.58734973e-29 -4.68906945e-11 -9.27485915e-29] energy per atom = -4.427278361205199 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0