element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 15:15:37 -74.426160 1.755785 BFGS: 1 15:15:37 -74.648140 1.697905 BFGS: 2 15:15:37 -74.996768 1.586537 BFGS: 3 15:15:37 -75.260749 1.479953 BFGS: 4 15:15:37 -75.468773 1.378818 BFGS: 5 15:15:37 -75.641872 1.283543 BFGS: 6 15:15:37 -75.793404 1.194420 BFGS: 7 15:15:37 -75.930895 1.111829 BFGS: 8 15:15:37 -76.058188 1.036366 BFGS: 9 15:15:37 -76.177064 0.968773 BFGS: 10 15:15:37 -76.288283 0.909723 BFGS: 11 15:15:37 -76.392205 0.859628 BFGS: 12 15:15:37 -76.489159 0.818570 BFGS: 13 15:15:37 -76.579655 0.786432 BFGS: 14 15:15:37 -76.664483 0.763062 BFGS: 15 15:15:37 -76.744666 0.748166 BFGS: 16 15:15:37 -76.821332 0.741032 BFGS: 17 15:15:37 -76.895557 0.740415 BFGS: 18 15:15:37 -76.968261 0.744657 BFGS: 19 15:15:37 -77.040162 0.751916 BFGS: 20 15:15:37 -77.111781 0.760328 BFGS: 21 15:15:37 -77.183453 0.768060 BFGS: 22 15:15:37 -77.255326 0.773232 BFGS: 23 15:15:37 -77.327321 0.773849 BFGS: 24 15:15:37 -77.399338 0.768661 BFGS: 25 15:15:37 -77.471291 0.756738 BFGS: 26 15:15:37 -77.543100 0.778825 BFGS: 27 15:15:37 -77.614709 0.801597 BFGS: 28 15:15:37 -77.686134 0.823228 BFGS: 29 15:15:37 -77.757513 0.843459 BFGS: 30 15:15:37 -77.829148 0.861830 BFGS: 31 15:15:37 -77.901511 0.877601 BFGS: 32 15:15:37 -77.975215 0.889649 BFGS: 33 15:15:37 -78.050933 0.896343 BFGS: 34 15:15:37 -78.129305 0.895341 BFGS: 35 15:15:37 -78.210842 0.883247 BFGS: 36 15:15:37 -78.295839 0.854977 BFGS: 37 15:15:37 -78.384296 0.802453 BFGS: 38 15:15:37 -78.475819 0.711440 BFGS: 39 15:15:37 -78.569488 0.550913 BFGS: 40 15:15:37 -78.660657 0.477742 BFGS: 41 15:15:37 -78.714834 0.464072 BFGS: 42 15:15:37 -78.782646 0.446699 BFGS: 43 15:15:37 -78.840464 0.427406 BFGS: 44 15:15:37 -78.893806 0.397042 BFGS: 45 15:15:37 -78.944448 0.352304 BFGS: 46 15:15:37 -78.991316 0.295758 BFGS: 47 15:15:37 -79.031420 0.232934 BFGS: 48 15:15:37 -79.059959 0.167145 BFGS: 49 15:15:37 -79.068118 0.108729 BFGS: 50 15:15:37 -79.071478 0.111286 BFGS: 51 15:15:37 -79.073784 0.104082 BFGS: 52 15:15:37 -79.076429 0.122618 BFGS: 53 15:15:37 -79.077461 0.131127 BFGS: 54 15:15:37 -79.079563 0.145556 BFGS: 55 15:15:37 -79.082230 0.157569 BFGS: 56 15:15:37 -79.086113 0.164317 BFGS: 57 15:15:37 -79.090752 0.158071 BFGS: 58 15:15:37 -79.096851 0.134573 BFGS: 59 15:15:37 -79.104802 0.148411 BFGS: 60 15:15:37 -79.112235 0.161354 BFGS: 61 15:15:37 -79.116684 0.151840 BFGS: 62 15:15:37 -79.118135 0.138037 BFGS: 63 15:15:37 -79.119505 0.125773 BFGS: 64 15:15:37 -79.121669 0.115611 BFGS: 65 15:15:37 -79.125797 0.109796 BFGS: 66 15:15:37 -79.133192 0.107685 BFGS: 67 15:15:37 -79.140226 0.103850 BFGS: 68 15:15:37 -79.147277 0.097009 BFGS: 69 15:15:37 -79.154162 0.091197 BFGS: 70 15:15:37 -79.160640 0.083564 BFGS: 71 15:15:37 -79.166490 0.073565 BFGS: 72 15:15:37 -79.171518 0.061495 BFGS: 73 15:15:37 -79.175555 0.047457 BFGS: 74 15:15:37 -79.178434 0.031354 BFGS: 75 15:15:37 -79.179980 0.012695 BFGS: 76 15:15:37 -79.180187 0.001405 BFGS: 77 15:15:37 -79.180191 0.000639 BFGS: 78 15:15:37 -79.180194 0.000297 BFGS: 79 15:15:37 -79.180194 0.000136 BFGS: 80 15:15:37 -79.180194 0.000008 BFGS: 81 15:15:37 -79.180194 0.000003 BFGS: 82 15:15:37 -79.180194 0.000000 BFGS: 83 15:15:37 -79.180194 0.000000 BFGS: 84 15:15:37 -79.180194 0.000000 Minimization converged after 84 steps. Maximum force component: 3.0822142532365414e-09 eV/Angstrom Maximum stress component: 4.934771427599704e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.50762880e-32 2.47862051e-32 2.26680100e-01] [6.66666667e-01 3.33333333e-01 5.60013434e-01] [3.33333333e-01 6.66666667e-01 8.93346767e-01] [1.00000000e+00 1.00000000e+00 7.73319900e-01] [6.66666667e-01 3.33333333e-01 1.06653233e-01] [3.33333333e-01 6.66666667e-01 4.39986566e-01] [7.34904173e-01 7.70816901e-01 2.62665564e-01] [2.29183099e-01 9.64087271e-01 2.62665564e-01] [3.59127286e-02 2.65095827e-01 2.62665564e-01] [4.01570839e-01 1.04150235e-01 5.95998897e-01] [8.95849765e-01 2.97420605e-01 5.95998897e-01] [7.02579395e-01 5.98429161e-01 5.95998897e-01] [6.82375059e-02 4.37483568e-01 9.29332230e-01] [5.62516432e-01 6.30753938e-01 9.29332230e-01] [3.69246062e-01 9.31762494e-01 9.29332230e-01] [2.65095827e-01 2.29183099e-01 7.37334436e-01] [7.70816901e-01 3.59127286e-02 7.37334436e-01] [9.64087271e-01 7.34904173e-01 7.37334436e-01] [9.31762494e-01 5.62516432e-01 7.06677696e-02] [4.37483568e-01 3.69246062e-01 7.06677696e-02] [6.30753938e-01 6.82375059e-02 7.06677696e-02] [5.98429161e-01 8.95849765e-01 4.04001103e-01] [1.04150235e-01 7.02579395e-01 4.04001103e-01] [2.97420605e-01 4.01570839e-01 4.04001103e-01]] cellpar = Cell([[9.187551164855446, 2.4588919068456686e-13, -1.4593993163356705e-16], [-4.5937755824279405, 7.956652707334005, -1.0812460818375801e-16], [-8.970831695663388e-17, 4.4667059494791e-15, 5.134220231975452]]) forces = [[-5.38543811e-26 2.68148699e-24 3.08221425e-09] [-5.38544818e-26 2.68148681e-24 3.08221425e-09] [-5.38547838e-26 2.68148768e-24 3.08221425e-09] [ 5.38555891e-26 -2.68148768e-24 -3.08221425e-09] [ 5.38555891e-26 -2.68148768e-24 -3.08221425e-09] [ 5.38543811e-26 -2.68148768e-24 -3.08221425e-09] [-7.45941856e-10 -1.60867625e-10 3.49698439e-10] [ 5.12286378e-10 -5.65570784e-10 3.49698439e-10] [ 2.33655478e-10 7.26438410e-10 3.49698439e-10] [-7.45941856e-10 -1.60867625e-10 3.49698439e-10] [ 5.12286378e-10 -5.65570784e-10 3.49698439e-10] [ 2.33655478e-10 7.26438410e-10 3.49698439e-10] [-7.45941856e-10 -1.60867625e-10 3.49698439e-10] [ 5.12286378e-10 -5.65570784e-10 3.49698439e-10] [ 2.33655478e-10 7.26438410e-10 3.49698439e-10] [ 7.45941856e-10 1.60867625e-10 -3.49698439e-10] [-5.12286378e-10 5.65570784e-10 -3.49698439e-10] [-2.33655478e-10 -7.26438410e-10 -3.49698439e-10] [ 7.45941856e-10 1.60867625e-10 -3.49698439e-10] [-5.12286378e-10 5.65570784e-10 -3.49698439e-10] [-2.33655478e-10 -7.26438410e-10 -3.49698439e-10] [ 7.45941856e-10 1.60867625e-10 -3.49698439e-10] [-5.12286378e-10 5.65570784e-10 -3.49698439e-10] [-2.33655478e-10 -7.26438410e-10 -3.49698439e-10]] stress = [ 4.93477143e-11 4.93477143e-11 -3.99134213e-11 -6.01959435e-26 -5.43752440e-27 8.03917029e-27] energy per atom = -3.2991747361072385 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0