element(s): ['Si'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8146', '0.54949529'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 17:14:08 102.746239 34.0244 BFGS: 1 17:14:08 97.892404 31.8986 BFGS: 2 17:14:08 93.322625 30.0348 BFGS: 3 17:14:08 89.161613 28.6272 BFGS: 4 17:14:08 85.347259 27.3066 BFGS: 5 17:14:08 81.793989 26.1098 BFGS: 6 17:14:08 78.398675 25.0325 BFGS: 7 17:14:08 75.073855 23.9783 BFGS: 8 17:14:08 71.825483 22.9479 BFGS: 9 17:14:08 68.658674 22.0088 BFGS: 10 17:14:08 65.577750 21.1733 BFGS: 11 17:14:08 62.586295 20.3459 BFGS: 12 17:14:08 59.684828 19.5281 BFGS: 13 17:14:08 56.887854 18.7313 BFGS: 14 17:14:08 54.206643 17.9616 BFGS: 15 17:14:08 51.637104 17.2180 BFGS: 16 17:14:08 49.175350 16.4992 BFGS: 17 17:14:08 46.817678 15.8041 BFGS: 18 17:14:08 44.560563 15.1317 BFGS: 19 17:14:08 42.400638 14.4811 BFGS: 20 17:14:08 40.334693 13.8512 BFGS: 21 17:14:08 38.359658 13.2413 BFGS: 22 17:14:08 36.472599 12.6505 BFGS: 23 17:14:08 34.670707 12.0781 BFGS: 24 17:14:08 32.951292 11.5233 BFGS: 25 17:14:08 31.311776 10.9853 BFGS: 26 17:14:08 29.749688 10.4637 BFGS: 27 17:14:08 28.262656 9.9576 BFGS: 28 17:14:08 26.848404 9.4666 BFGS: 29 17:14:08 25.504743 8.9900 BFGS: 30 17:14:08 24.228381 8.5895 BFGS: 31 17:14:08 23.005412 8.2553 BFGS: 32 17:14:08 21.829102 7.9260 BFGS: 33 17:14:08 20.699077 7.6018 BFGS: 34 17:14:08 19.634079 7.2882 BFGS: 35 17:14:08 18.634829 6.9860 BFGS: 36 17:14:08 17.697054 6.6946 BFGS: 37 17:14:08 16.816878 6.4134 BFGS: 38 17:14:08 15.990770 6.1417 BFGS: 39 17:14:08 15.215505 5.8790 BFGS: 40 17:14:08 14.488124 5.6250 BFGS: 41 17:14:08 13.805908 5.3790 BFGS: 42 17:14:08 13.165343 5.1551 BFGS: 43 17:14:08 12.551765 4.9566 BFGS: 44 17:14:08 11.956867 4.7623 BFGS: 45 17:14:08 11.380481 4.5722 BFGS: 46 17:14:08 10.822432 4.3862 BFGS: 47 17:14:08 10.282541 4.2042 BFGS: 48 17:14:08 9.760624 4.0261 BFGS: 49 17:14:08 9.256494 3.8518 BFGS: 50 17:14:08 8.769963 3.6812 BFGS: 51 17:14:08 8.300838 3.5142 BFGS: 52 17:14:08 7.848927 3.3507 BFGS: 53 17:14:08 7.414037 3.1907 BFGS: 54 17:14:08 6.995976 3.0340 BFGS: 55 17:14:08 6.594551 2.8806 BFGS: 56 17:14:08 6.209569 2.7304 BFGS: 57 17:14:08 5.840841 2.5834 BFGS: 58 17:14:08 5.488178 2.4393 BFGS: 59 17:14:08 5.151394 2.2983 BFGS: 60 17:14:08 4.830305 2.1674 BFGS: 61 17:14:08 4.524730 2.0593 BFGS: 62 17:14:08 4.234492 1.9530 BFGS: 63 17:14:08 3.959418 1.8483 BFGS: 64 17:14:08 3.699338 1.7453 BFGS: 65 17:14:08 3.452074 1.6721 BFGS: 66 17:14:08 3.214617 1.6051 BFGS: 67 17:14:08 2.986859 1.5392 BFGS: 68 17:14:08 2.768653 1.4745 BFGS: 69 17:14:08 2.560364 1.4112 BFGS: 70 17:14:08 2.362212 1.3492 BFGS: 71 17:14:08 2.173937 1.2886 BFGS: 72 17:14:08 1.995284 1.2293 BFGS: 73 17:14:08 1.826009 1.1713 BFGS: 74 17:14:08 1.665871 1.1145 BFGS: 75 17:14:08 1.514642 1.0590 BFGS: 76 17:14:08 1.372095 1.0046 BFGS: 77 17:14:08 1.238012 0.9515 BFGS: 78 17:14:08 1.112181 0.8994 BFGS: 79 17:14:08 0.994396 0.8484 BFGS: 80 17:14:08 0.884453 0.7985 BFGS: 81 17:14:08 0.782157 0.7497 BFGS: 82 17:14:08 0.687316 0.7018 BFGS: 83 17:14:08 0.599741 0.6550 BFGS: 84 17:14:08 0.519250 0.6091 BFGS: 85 17:14:08 0.445661 0.5641 BFGS: 86 17:14:08 0.378796 0.5200 BFGS: 87 17:14:08 0.318482 0.4769 BFGS: 88 17:14:08 0.264544 0.4346 BFGS: 89 17:14:08 0.216811 0.3932 BFGS: 90 17:14:08 0.175109 0.3525 BFGS: 91 17:14:08 0.139238 0.3128 BFGS: 92 17:14:08 0.108065 0.2737 BFGS: 93 17:14:08 0.081002 0.2355 BFGS: 94 17:14:08 0.057970 0.1979 BFGS: 95 17:14:08 0.038892 0.1611 BFGS: 96 17:14:08 0.023694 0.1250 BFGS: 97 17:14:08 0.012304 0.0895 BFGS: 98 17:14:08 0.004649 0.0547 BFGS: 99 17:14:08 0.000661 0.0205 BFGS: 100 17:14:08 0.000000 0.0003 BFGS: 101 17:14:08 0.000000 0.0000 BFGS: 102 17:14:08 -0.000000 0.0000 Minimization converged after 102 steps. Maximum force component: 1.0633932919890792e-31 eV/Angstrom Maximum stress component: 1.9718217702180044e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[4.60961633e-33 1.30092651e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.12709228e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 4.13547353e-33 7.50000000e-01]] cellpar = Cell([[10.618180094965199, -5.643903284030115e-35, -2.3293722750781945e-36], [-4.195469305643401e-36, 10.6181800949652, 7.823652546981672e-18], [-2.0367269909718492e-53, 4.330946236865361e-18, 5.746042626019914]]) forces = [[ 1.63598968e-32 -2.86298194e-32 -2.10949294e-50] [ 6.54395872e-32 1.06339329e-31 1.10664756e-33] [-4.90796904e-32 -6.95295614e-32 -5.12305428e-50] [-3.27197936e-32 -5.72596388e-32 -4.21898588e-50]] stress = [-1.97182177e-12 -1.97182177e-12 -2.88718873e-13 -7.40791757e-31 1.10370616e-37 -9.10038836e-55] energy per atom = -1.7763568394002505e-15 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0