element(s): ['C'] 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: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:23:42 -63.719302 27.450628 BFGS: 1 16:23:42 -75.919930 18.680776 BFGS: 2 16:23:42 -79.105976 15.851073 BFGS: 3 16:23:43 -81.873718 13.673996 BFGS: 4 16:23:43 -83.261777 11.721342 BFGS: 5 16:23:43 -84.246036 10.097786 BFGS: 6 16:23:43 -85.048253 8.588269 BFGS: 7 16:23:43 -85.768669 7.101902 BFGS: 8 16:23:43 -86.408201 5.684560 BFGS: 9 16:23:43 -86.965277 4.322029 BFGS: 10 16:23:43 -87.412860 3.080287 BFGS: 11 16:23:43 -87.742563 2.483701 BFGS: 12 16:23:43 -88.011415 2.044260 BFGS: 13 16:23:43 -88.245043 1.757136 BFGS: 14 16:23:43 -88.448800 1.551713 BFGS: 15 16:23:43 -88.632052 1.390085 BFGS: 16 16:23:43 -88.800877 1.251544 BFGS: 17 16:23:43 -88.958151 1.128762 BFGS: 18 16:23:43 -89.105212 1.027490 BFGS: 19 16:23:44 -89.242623 0.969775 BFGS: 20 16:23:44 -89.370532 0.913171 BFGS: 21 16:23:44 -89.488873 0.914388 BFGS: 22 16:23:44 -89.597488 0.936072 BFGS: 23 16:23:44 -89.696187 0.938687 BFGS: 24 16:23:44 -89.784794 0.923376 BFGS: 25 16:23:44 -89.863179 0.890825 BFGS: 26 16:23:44 -89.931289 0.839374 BFGS: 27 16:23:44 -89.989231 0.766865 BFGS: 28 16:23:44 -90.037432 0.674051 BFGS: 29 16:23:44 -90.075871 0.562082 BFGS: 30 16:23:44 -90.104387 0.435141 BFGS: 31 16:23:44 -90.124736 0.338955 BFGS: 32 16:23:44 -90.139034 0.291291 BFGS: 33 16:23:44 -90.150110 0.245376 BFGS: 34 16:23:45 -90.159088 0.233645 BFGS: 35 16:23:45 -90.169663 0.284961 BFGS: 36 16:23:45 -90.176655 0.287523 BFGS: 37 16:23:45 -90.183981 0.220847 BFGS: 38 16:23:45 -90.194458 0.247450 BFGS: 39 16:23:45 -90.207941 0.253804 BFGS: 40 16:23:45 -90.221596 0.245850 BFGS: 41 16:23:45 -90.232988 0.246474 BFGS: 42 16:23:45 -90.241725 0.284995 BFGS: 43 16:23:45 -90.248866 0.192661 BFGS: 44 16:23:45 -90.252099 0.223405 BFGS: 45 16:23:45 -90.252818 0.179771 BFGS: 46 16:23:45 -90.253730 0.067235 BFGS: 47 16:23:45 -90.254409 0.068360 BFGS: 48 16:23:45 -90.254515 0.053759 BFGS: 49 16:23:45 -90.254686 0.053641 BFGS: 50 16:23:45 -90.254961 0.065033 BFGS: 51 16:23:45 -90.255551 0.097722 BFGS: 52 16:23:45 -90.256350 0.131937 BFGS: 53 16:23:45 -90.257036 0.117839 BFGS: 54 16:23:45 -90.257347 0.074201 BFGS: 55 16:23:46 -90.257475 0.043824 BFGS: 56 16:23:46 -90.257592 0.034183 BFGS: 57 16:23:46 -90.257734 0.033377 BFGS: 58 16:23:46 -90.257851 0.031112 BFGS: 59 16:23:46 -90.257922 0.029744 BFGS: 60 16:23:46 -90.257965 0.035376 BFGS: 61 16:23:46 -90.258003 0.035141 BFGS: 62 16:23:46 -90.258046 0.030828 BFGS: 63 16:23:46 -90.258101 0.026987 BFGS: 64 16:23:46 -90.258175 0.027875 BFGS: 65 16:23:46 -90.258255 0.026764 BFGS: 66 16:23:46 -90.258308 0.016534 BFGS: 67 16:23:46 -90.258326 0.010053 BFGS: 68 16:23:46 -90.258331 0.009879 BFGS: 69 16:23:46 -90.258334 0.007734 BFGS: 70 16:23:46 -90.258336 0.004278 BFGS: 71 16:23:47 -90.258337 0.004307 BFGS: 72 16:23:47 -90.258338 0.004233 BFGS: 73 16:23:47 -90.258339 0.004129 BFGS: 74 16:23:47 -90.258340 0.003958 BFGS: 75 16:23:48 -90.258344 0.004152 BFGS: 76 16:23:48 -90.258350 0.005408 BFGS: 77 16:23:48 -90.258359 0.006065 BFGS: 78 16:23:49 -90.258367 0.004109 BFGS: 79 16:23:49 -90.258370 0.002040 BFGS: 80 16:23:49 -90.258370 0.000655 BFGS: 81 16:23:49 -90.258370 0.000186 BFGS: 82 16:23:50 -90.258370 0.000045 BFGS: 83 16:23:50 -90.258370 0.000008 BFGS: 84 16:23:50 -90.258370 0.000003 BFGS: 85 16:23:50 -90.258370 0.000001 BFGS: 86 16:23:50 -90.258370 0.000000 BFGS: 87 16:23:51 -90.258370 0.000000 BFGS: 88 16:23:51 -90.258370 0.000000 Minimization converged after 88 steps. Maximum force component: 1.7034959301725561e-09 eV/Angstrom Maximum stress component: 8.311342084571378e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.59812609e-02 1.31837208e-33 1.27528315e-01] [9.44018739e-01 4.44083227e-33 8.72471685e-01] [5.55981261e-01 5.00000000e-01 1.27528315e-01] [4.44018739e-01 5.00000000e-01 8.72471685e-01] [5.56922652e-01 1.80408811e-33 3.48585215e-01] [4.43077348e-01 8.32656050e-34 6.51414785e-01] [5.69226525e-02 5.00000000e-01 3.48585215e-01] [9.43077348e-01 5.00000000e-01 6.51414785e-01] [2.13571736e-01 0.00000000e+00 9.48304204e-01] [7.86428264e-01 0.00000000e+00 5.16957963e-02] [7.13571736e-01 5.00000000e-01 9.48304204e-01] [2.86428264e-01 5.00000000e-01 5.16957963e-02] [7.26311243e-01 2.22041613e-33 4.15995491e-01] [2.73688757e-01 3.33062420e-33 5.84004509e-01] [2.26311243e-01 5.00000000e-01 4.15995491e-01] [7.73688757e-01 5.00000000e-01 5.84004509e-01]] cellpar = Cell([[9.833020918109783, -1.319654119501909e-18, -0.10829012096392986], [-2.6172267918060536e-19, 2.775594956239739, 5.398844053356033e-18], [0.49443180029500877, 9.016978658305603e-18, 4.425526583210096]]) forces = [[-1.67116496e-11 4.10400606e-28 1.99288859e-10] [ 1.67116496e-11 -4.10400606e-28 -1.99288859e-10] [-1.67116496e-11 4.10400606e-28 1.99288859e-10] [ 1.67116496e-11 -4.10400606e-28 -1.99288859e-10] [ 1.18210447e-09 -1.36099062e-27 -5.99538163e-10] [-1.18210447e-09 1.36099062e-27 5.99538163e-10] [ 1.18210447e-09 -1.36099062e-27 -5.99538163e-10] [-1.18210447e-09 1.36099062e-27 5.99538163e-10] [ 2.93467642e-10 -3.52486601e-27 -1.70349593e-09] [-2.93467642e-10 3.52486601e-27 1.70349593e-09] [ 2.93467642e-10 -3.52486601e-27 -1.70349593e-09] [-2.93467642e-10 3.52486601e-27 1.70349593e-09] [-7.19253176e-10 -8.67233991e-28 -4.62215060e-10] [ 7.19253176e-10 8.67233991e-28 4.62215060e-10] [-7.19253176e-10 -8.67233991e-28 -4.62215060e-10] [ 7.19253176e-10 8.67233991e-28 4.62215060e-10]] stress = [ 5.20640448e-11 -2.18131510e-11 -8.31134208e-11 -1.31272229e-30 -1.38001305e-11 5.07253554e-30] energy per atom = -5.64114812196309 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0