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_2014OptimizedSW2_Si__MO_475612090600_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 16:14:25 -76.367165 1.578527 BFGS: 1 16:14:25 -76.576998 1.556806 BFGS: 2 16:14:25 -76.937097 1.510272 BFGS: 3 16:14:25 -77.198390 1.465552 BFGS: 4 16:14:25 -77.395683 1.422634 BFGS: 5 16:14:25 -77.555806 1.381344 BFGS: 6 16:14:25 -77.695577 1.341343 BFGS: 7 16:14:25 -77.824068 1.302229 BFGS: 8 16:14:25 -77.945787 1.263599 BFGS: 9 16:14:25 -78.063006 1.225043 BFGS: 10 16:14:25 -78.177098 1.186197 BFGS: 11 16:14:26 -78.289222 1.146894 BFGS: 12 16:14:26 -78.400588 1.107169 BFGS: 13 16:14:26 -78.512418 1.066949 BFGS: 14 16:14:26 -78.625754 1.025713 BFGS: 15 16:14:26 -78.741131 0.982297 BFGS: 16 16:14:26 -78.858020 0.972521 BFGS: 17 16:14:26 -78.974673 1.044161 BFGS: 18 16:14:27 -79.090301 1.109632 BFGS: 19 16:14:27 -79.203814 1.166484 BFGS: 20 16:14:27 -79.313819 1.212381 BFGS: 21 16:14:27 -79.418728 1.245183 BFGS: 22 16:14:27 -79.516999 1.263112 BFGS: 23 16:14:27 -79.607463 1.265010 BFGS: 24 16:14:28 -79.689639 1.250716 BFGS: 25 16:14:28 -79.763895 1.221509 BFGS: 26 16:14:28 -79.831367 1.180520 BFGS: 27 16:14:28 -79.893587 1.132857 BFGS: 28 16:14:28 -79.951954 1.085044 BFGS: 29 16:14:28 -80.007285 1.043580 BFGS: 30 16:14:28 -80.059703 1.013008 BFGS: 31 16:14:28 -80.108891 0.994786 BFGS: 32 16:14:28 -80.154512 0.987867 BFGS: 33 16:14:28 -80.196470 0.990305 BFGS: 34 16:14:28 -80.234898 1.000524 BFGS: 35 16:14:28 -80.269995 1.017862 BFGS: 36 16:14:28 -80.301721 1.042970 BFGS: 37 16:14:28 -80.328639 1.079852 BFGS: 38 16:14:28 -80.339361 1.101887 BFGS: 39 16:14:28 -80.344841 1.111614 BFGS: 40 16:14:28 -80.346530 1.107557 BFGS: 41 16:14:29 -80.347295 1.099730 BFGS: 42 16:14:29 -80.347704 1.090344 BFGS: 43 16:14:29 -80.347919 1.082831 BFGS: 44 16:14:29 -80.348084 1.074805 BFGS: 45 16:14:29 -80.348177 1.070980 BFGS: 46 16:14:29 -80.348274 1.068335 BFGS: 47 16:14:29 -80.348361 1.067776 BFGS: 48 16:14:29 -80.348516 1.068115 BFGS: 49 16:14:29 -80.348783 1.068865 BFGS: 50 16:14:29 -80.349331 1.069012 BFGS: 51 16:14:29 -80.350290 1.066118 BFGS: 52 16:14:29 -80.351525 1.057610 BFGS: 53 16:14:29 -80.352408 1.046499 BFGS: 54 16:14:29 -80.352692 1.040125 BFGS: 55 16:14:29 -80.352731 1.039132 BFGS: 56 16:14:29 -80.352743 1.039044 BFGS: 57 16:14:29 -80.352751 1.038967 BFGS: 58 16:14:29 -80.352753 1.038942 BFGS: 59 16:14:29 -80.352773 1.038746 BFGS: 60 16:14:29 -80.352808 1.038492 BFGS: 61 16:14:29 -80.352913 1.037958 BFGS: 62 16:14:29 -80.353174 1.037050 BFGS: 63 16:14:29 -80.353870 1.035333 BFGS: 64 16:14:30 -80.355674 1.032039 BFGS: 65 16:14:30 -80.360400 1.025245 BFGS: 66 16:14:30 -80.372664 1.010216 BFGS: 67 16:14:30 -80.396054 0.985617 BFGS: 68 16:14:30 -80.432439 0.951072 BFGS: 69 16:14:30 -80.484976 0.902746 BFGS: 70 16:14:31 -80.557455 0.888274 BFGS: 71 16:14:31 -80.653319 0.859209 BFGS: 72 16:14:31 -80.740670 0.816489 BFGS: 73 16:14:31 -80.821621 0.764031 BFGS: 74 16:14:31 -80.895875 0.706358 BFGS: 75 16:14:31 -80.962880 0.646832 BFGS: 76 16:14:31 -81.022607 0.587506 BFGS: 77 16:14:32 -81.075373 0.529509 BFGS: 78 16:14:32 -81.121609 0.473447 BFGS: 79 16:14:32 -81.161744 0.419676 BFGS: 80 16:14:32 -81.196195 0.368438 BFGS: 81 16:14:33 -81.225374 0.319925 BFGS: 82 16:14:33 -81.249706 0.274308 BFGS: 83 16:14:34 -81.269635 0.231746 BFGS: 84 16:14:34 -81.285628 0.192387 BFGS: 85 16:14:34 -81.298162 0.156369 BFGS: 86 16:14:35 -81.307725 0.123806 BFGS: 87 16:14:35 -81.314794 0.094785 BFGS: 88 16:14:35 -81.319833 0.069353 BFGS: 89 16:14:35 -81.323271 0.047505 BFGS: 90 16:14:36 -81.325496 0.029177 BFGS: 91 16:14:36 -81.326838 0.014896 BFGS: 92 16:14:36 -81.327567 0.008081 BFGS: 93 16:14:37 -81.327880 0.007266 BFGS: 94 16:14:37 -81.327970 0.005425 BFGS: 95 16:14:37 -81.328037 0.002553 BFGS: 96 16:14:38 -81.328047 0.000581 BFGS: 97 16:14:38 -81.328048 0.000135 BFGS: 98 16:14:38 -81.328048 0.000066 BFGS: 99 16:14:38 -81.328048 0.000011 BFGS: 100 16:14:39 -81.328048 0.000005 BFGS: 101 16:14:39 -81.328048 0.000001 BFGS: 102 16:14:39 -81.328048 0.000000 BFGS: 103 16:14:39 -81.328048 0.000000 BFGS: 104 16:14:39 -81.328048 0.000000 BFGS: 105 16:14:39 -81.328048 0.000000 Minimization converged after 105 steps. Maximum force component: 6.214068389273051e-09 eV/Angstrom Maximum stress component: 2.0113688491888377e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.55485163e-32 0.00000000e+00 1.99246772e-01] [6.66666667e-01 3.33333333e-01 5.32580106e-01] [3.33333333e-01 6.66666667e-01 8.65913439e-01] [1.00000000e+00 1.00000000e+00 8.00753228e-01] [6.66666667e-01 3.33333333e-01 1.34086561e-01] [3.33333333e-01 6.66666667e-01 4.67419894e-01] [7.33082257e-01 7.66917743e-01 2.66917743e-01] [2.33082257e-01 9.66164515e-01 2.66917743e-01] [3.38354852e-02 2.66917743e-01 2.66917743e-01] [3.99748924e-01 1.00251076e-01 6.00251076e-01] [8.99748924e-01 2.99497848e-01 6.00251076e-01] [7.00502152e-01 6.00251076e-01 6.00251076e-01] [6.64155908e-02 4.33584409e-01 9.33584409e-01] [5.66415591e-01 6.32831182e-01 9.33584409e-01] [3.67168818e-01 9.33584409e-01 9.33584409e-01] [2.66917743e-01 2.33082257e-01 7.33082257e-01] [7.66917743e-01 3.38354852e-02 7.33082257e-01] [9.66164515e-01 7.33082257e-01 7.33082257e-01] [9.33584409e-01 5.66415591e-01 6.64155908e-02] [4.33584409e-01 3.67168818e-01 6.64155908e-02] [6.32831182e-01 6.64155908e-02 6.64155908e-02] [6.00251076e-01 8.99748924e-01 3.99748924e-01] [1.00251076e-01 7.00502152e-01 3.99748924e-01] [2.99497848e-01 3.99748924e-01 3.99748924e-01]] cellpar = Cell([[8.967886421800396, 6.483148810771913e-09, -4.7495032135708615e-17], [-4.483943216514774, 7.7664174562910695, 2.6371846353715054e-16], [-2.5105809062286203e-17, 4.636892013227285e-15, 5.4916864521623285]]) forces = [[ 5.84745881e-27 -1.07988127e-24 -1.27895392e-09] [ 5.84844137e-27 -1.07988161e-24 -1.27895392e-09] [ 5.84828785e-27 -1.07988134e-24 -1.27895392e-09] [-5.84696753e-27 1.07988178e-24 1.27895392e-09] [-5.84696753e-27 1.07988212e-24 1.27895392e-09] [-5.84711492e-27 1.07988203e-24 1.27895392e-09] [-5.04598244e-10 -6.21406839e-09 -5.88486515e-10] [ 5.63384021e-09 2.67003930e-09 -5.88486515e-10] [-5.12924196e-09 3.54402909e-09 -5.88486515e-10] [-5.04598244e-10 -6.21406839e-09 -5.88486515e-10] [ 5.63384021e-09 2.67003930e-09 -5.88486515e-10] [-5.12924196e-09 3.54402909e-09 -5.88486515e-10] [-5.04598244e-10 -6.21406839e-09 -5.88486515e-10] [ 5.63384021e-09 2.67003930e-09 -5.88486515e-10] [-5.12924196e-09 3.54402909e-09 -5.88486515e-10] [ 5.04598244e-10 6.21406839e-09 5.88486515e-10] [-5.63384021e-09 -2.67003930e-09 5.88486515e-10] [ 5.12924196e-09 -3.54402909e-09 5.88486515e-10] [ 5.04598244e-10 6.21406839e-09 5.88486515e-10] [-5.63384021e-09 -2.67003930e-09 5.88486515e-10] [ 5.12924196e-09 -3.54402909e-09 5.88486515e-10] [ 5.04598244e-10 6.21406839e-09 5.88486515e-10] [-5.63384021e-09 -2.67003930e-09 5.88486515e-10] [ 5.12924196e-09 -3.54402909e-09 5.88486515e-10]] stress = [-2.01136885e-10 -2.01136885e-10 1.17105918e-11 1.75777507e-25 1.32832124e-27 -1.71901246e-25] energy per atom = -3.3886686767088006 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_206_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.