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 16:07:35 -76.367165 1.5785 BFGS: 1 16:07:35 -76.576998 1.5568 BFGS: 2 16:07:35 -76.937097 1.5103 BFGS: 3 16:07:35 -77.198390 1.4656 BFGS: 4 16:07:35 -77.395683 1.4226 BFGS: 5 16:07:35 -77.555806 1.3813 BFGS: 6 16:07:36 -77.695577 1.3413 BFGS: 7 16:07:36 -77.824068 1.3022 BFGS: 8 16:07:36 -77.945787 1.2636 BFGS: 9 16:07:36 -78.063006 1.2250 BFGS: 10 16:07:36 -78.177098 1.1862 BFGS: 11 16:07:36 -78.289222 1.1469 BFGS: 12 16:07:36 -78.400588 1.1072 BFGS: 13 16:07:36 -78.512418 1.0669 BFGS: 14 16:07:36 -78.625754 1.0257 BFGS: 15 16:07:36 -78.741131 0.9823 BFGS: 16 16:07:36 -78.858020 0.9725 BFGS: 17 16:07:36 -78.974673 1.0442 BFGS: 18 16:07:36 -79.090301 1.1096 BFGS: 19 16:07:36 -79.203814 1.1665 BFGS: 20 16:07:36 -79.313819 1.2124 BFGS: 21 16:07:36 -79.418728 1.2452 BFGS: 22 16:07:36 -79.516999 1.2631 BFGS: 23 16:07:36 -79.607463 1.2650 BFGS: 24 16:07:36 -79.689639 1.2507 BFGS: 25 16:07:36 -79.763895 1.2215 BFGS: 26 16:07:36 -79.831367 1.1805 BFGS: 27 16:07:36 -79.893587 1.1329 BFGS: 28 16:07:36 -79.951954 1.0850 BFGS: 29 16:07:36 -80.007285 1.0436 BFGS: 30 16:07:36 -80.059703 1.0130 BFGS: 31 16:07:36 -80.108891 0.9948 BFGS: 32 16:07:36 -80.154512 0.9879 BFGS: 33 16:07:36 -80.196470 0.9903 BFGS: 34 16:07:36 -80.234898 1.0005 BFGS: 35 16:07:36 -80.269995 1.0179 BFGS: 36 16:07:36 -80.301721 1.0430 BFGS: 37 16:07:36 -80.328639 1.0799 BFGS: 38 16:07:36 -80.339361 1.1019 BFGS: 39 16:07:36 -80.344841 1.1116 BFGS: 40 16:07:36 -80.346530 1.1076 BFGS: 41 16:07:36 -80.347295 1.0997 BFGS: 42 16:07:36 -80.347704 1.0903 BFGS: 43 16:07:36 -80.347919 1.0828 BFGS: 44 16:07:36 -80.348084 1.0748 BFGS: 45 16:07:36 -80.348177 1.0710 BFGS: 46 16:07:36 -80.348274 1.0683 BFGS: 47 16:07:36 -80.348361 1.0678 BFGS: 48 16:07:36 -80.348516 1.0681 BFGS: 49 16:07:36 -80.348783 1.0689 BFGS: 50 16:07:36 -80.349331 1.0690 BFGS: 51 16:07:36 -80.350290 1.0661 BFGS: 52 16:07:36 -80.351525 1.0576 BFGS: 53 16:07:36 -80.352408 1.0465 BFGS: 54 16:07:36 -80.352692 1.0401 BFGS: 55 16:07:36 -80.352731 1.0391 BFGS: 56 16:07:36 -80.352743 1.0390 BFGS: 57 16:07:36 -80.352751 1.0390 BFGS: 58 16:07:36 -80.352753 1.0389 BFGS: 59 16:07:36 -80.352773 1.0387 BFGS: 60 16:07:36 -80.352808 1.0385 BFGS: 61 16:07:36 -80.352913 1.0380 BFGS: 62 16:07:36 -80.353174 1.0371 BFGS: 63 16:07:36 -80.353870 1.0353 BFGS: 64 16:07:36 -80.355674 1.0320 BFGS: 65 16:07:36 -80.360400 1.0252 BFGS: 66 16:07:36 -80.372664 1.0102 BFGS: 67 16:07:36 -80.396054 0.9856 BFGS: 68 16:07:36 -80.432439 0.9511 BFGS: 69 16:07:36 -80.484976 0.9027 BFGS: 70 16:07:36 -80.557455 0.8883 BFGS: 71 16:07:36 -80.653319 0.8592 BFGS: 72 16:07:36 -80.740670 0.8165 BFGS: 73 16:07:36 -80.821621 0.7640 BFGS: 74 16:07:36 -80.895875 0.7064 BFGS: 75 16:07:36 -80.962880 0.6468 BFGS: 76 16:07:36 -81.022607 0.5875 BFGS: 77 16:07:36 -81.075373 0.5295 BFGS: 78 16:07:36 -81.121609 0.4734 BFGS: 79 16:07:36 -81.161744 0.4197 BFGS: 80 16:07:36 -81.196195 0.3684 BFGS: 81 16:07:36 -81.225374 0.3199 BFGS: 82 16:07:36 -81.249706 0.2743 BFGS: 83 16:07:36 -81.269635 0.2317 BFGS: 84 16:07:36 -81.285628 0.1924 BFGS: 85 16:07:36 -81.298162 0.1564 BFGS: 86 16:07:36 -81.307725 0.1238 BFGS: 87 16:07:36 -81.314794 0.0948 BFGS: 88 16:07:36 -81.319833 0.0694 BFGS: 89 16:07:36 -81.323271 0.0475 BFGS: 90 16:07:36 -81.325496 0.0292 BFGS: 91 16:07:36 -81.326838 0.0149 BFGS: 92 16:07:36 -81.327567 0.0081 BFGS: 93 16:07:36 -81.327880 0.0073 BFGS: 94 16:07:36 -81.327970 0.0054 BFGS: 95 16:07:36 -81.328037 0.0026 BFGS: 96 16:07:36 -81.328047 0.0006 BFGS: 97 16:07:36 -81.328048 0.0001 BFGS: 98 16:07:36 -81.328048 0.0001 BFGS: 99 16:07:36 -81.328048 0.0000 BFGS: 100 16:07:36 -81.328048 0.0000 BFGS: 101 16:07:36 -81.328048 0.0000 BFGS: 102 16:07:36 -81.328048 0.0000 BFGS: 103 16:07:36 -81.328048 0.0000 BFGS: 104 16:07:36 -81.328048 0.0000 BFGS: 105 16:07:36 -81.328048 0.0000 Minimization converged after 105 steps. Maximum force component: 6.2140659679962644e-09 eV/Angstrom Maximum stress component: 2.0113678739006914e-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 = [[1.09820060e-31 2.03146666e-31 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([[8.967886421800383, -4.5017912072528635e-09, -4.7495022699480284e-17], [-4.4839432070015315, 7.7664174617835515, 2.6371845919715984e-16], [-2.5105809131328677e-17, 4.636892013368662e-15, 5.4916864521623285]]) forces = [[ 5.84570318e-27 -1.07988332e-24 -1.27895675e-09] [ 5.84570318e-27 -1.07988332e-24 -1.27895675e-09] [ 5.84577687e-27 -1.07988345e-24 -1.27895675e-09] [-5.84737353e-27 1.07988349e-24 1.27895675e-09] [-5.84688225e-27 1.07988332e-24 1.27895675e-09] [-5.84727527e-27 1.07988332e-24 1.27895675e-09] [-5.04603585e-10 -6.21406597e-09 -5.88485478e-10] [ 5.63384078e-09 2.67003346e-09 -5.88485478e-10] [-5.12923720e-09 3.54403251e-09 -5.88485478e-10] [-5.04603585e-10 -6.21406597e-09 -5.88485478e-10] [ 5.63384078e-09 2.67003346e-09 -5.88485478e-10] [-5.12923720e-09 3.54403251e-09 -5.88485478e-10] [-5.04603585e-10 -6.21406597e-09 -5.88485478e-10] [ 5.63384078e-09 2.67003346e-09 -5.88485478e-10] [-5.12923720e-09 3.54403251e-09 -5.88485478e-10] [ 5.04603585e-10 6.21406597e-09 5.88485478e-10] [-5.63384078e-09 -2.67003346e-09 5.88485478e-10] [ 5.12923720e-09 -3.54403251e-09 5.88485478e-10] [ 5.04603585e-10 6.21406597e-09 5.88485478e-10] [-5.63384078e-09 -2.67003346e-09 5.88485478e-10] [ 5.12923720e-09 -3.54403251e-09 5.88485478e-10] [ 5.04603585e-10 6.21406597e-09 5.88485478e-10] [-5.63384078e-09 -2.67003346e-09 5.88485478e-10] [ 5.12923720e-09 -3.54403251e-09 5.88485478e-10]] stress = [-2.01136787e-10 -2.01136787e-10 1.17106226e-11 1.75777440e-25 1.32832759e-27 -1.93121134e-25] energy per atom = -3.3886686767087983 =============================================== 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.