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: Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004 ==== 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 12:51:33 -102.151640 0.468327 BFGS: 1 12:51:33 -102.186039 0.373518 BFGS: 2 12:51:34 -102.255910 0.221519 BFGS: 3 12:51:34 -102.263561 0.219702 BFGS: 4 12:51:34 -102.282531 0.217607 BFGS: 5 12:51:34 -102.291070 0.218184 BFGS: 6 12:51:34 -102.298830 0.216185 BFGS: 7 12:51:35 -102.309128 0.203456 BFGS: 8 12:51:35 -102.321901 0.174151 BFGS: 9 12:51:35 -102.331014 0.149249 BFGS: 10 12:51:35 -102.336729 0.122075 BFGS: 11 12:51:35 -102.340912 0.101444 BFGS: 12 12:51:35 -102.345879 0.098390 BFGS: 13 12:51:36 -102.353674 0.119258 BFGS: 14 12:51:36 -102.362835 0.134275 BFGS: 15 12:51:36 -102.372044 0.135758 BFGS: 16 12:51:36 -102.381042 0.118701 BFGS: 17 12:51:36 -102.388461 0.116389 BFGS: 18 12:51:36 -102.391065 0.129625 BFGS: 19 12:51:37 -102.392218 0.129977 BFGS: 20 12:51:37 -102.392998 0.125226 BFGS: 21 12:51:37 -102.394767 0.111951 BFGS: 22 12:51:37 -102.398177 0.085690 BFGS: 23 12:51:37 -102.402006 0.092825 BFGS: 24 12:51:38 -102.405715 0.086233 BFGS: 25 12:51:38 -102.409006 0.065981 BFGS: 26 12:51:38 -102.416332 0.238418 BFGS: 27 12:51:38 -102.440888 0.543307 BFGS: 28 12:51:38 -102.547090 1.216155 BFGS: 29 12:51:38 -102.956032 2.474667 BFGS: 30 12:51:39 -103.483929 2.884927 BFGS: 31 12:51:39 -103.922320 0.832423 BFGS: 32 12:51:39 -103.991982 0.665069 BFGS: 33 12:51:39 -104.082858 0.483172 BFGS: 34 12:51:39 -104.148212 0.327986 BFGS: 35 12:51:39 -104.193578 0.320787 BFGS: 36 12:51:40 -104.228671 0.331231 BFGS: 37 12:51:40 -104.251439 0.340133 BFGS: 38 12:51:40 -104.270221 0.331209 BFGS: 39 12:51:40 -104.286571 0.318454 BFGS: 40 12:51:40 -104.301417 0.299044 BFGS: 41 12:51:40 -104.314958 0.275361 BFGS: 42 12:51:41 -104.327270 0.246984 BFGS: 43 12:51:41 -104.338291 0.214301 BFGS: 44 12:51:41 -104.347913 0.177185 BFGS: 45 12:51:41 -104.355979 0.135563 BFGS: 46 12:51:41 -104.362289 0.089143 BFGS: 47 12:51:42 -104.366579 0.037297 BFGS: 48 12:51:42 -104.368359 0.014827 BFGS: 49 12:51:42 -104.368737 0.011430 BFGS: 50 12:51:42 -104.368995 0.004178 BFGS: 51 12:51:43 -104.369000 0.001373 BFGS: 52 12:51:43 -104.369001 0.000362 BFGS: 53 12:51:43 -104.369001 0.000098 BFGS: 54 12:51:43 -104.369001 0.000009 BFGS: 55 12:51:43 -104.369001 0.000003 BFGS: 56 12:51:43 -104.369001 0.000001 BFGS: 57 12:51:44 -104.369001 0.000000 BFGS: 58 12:51:44 -104.369001 0.000000 Minimization converged after 58 steps. Maximum force component: 5.98672413495057e-09 eV/Angstrom Maximum stress component: 2.433363156197415e-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 = [[4.14464993e-32 4.67977289e-32 2.40793318e-01] [6.66666667e-01 3.33333333e-01 5.74126652e-01] [3.33333333e-01 6.66666667e-01 9.07459985e-01] [1.00000000e+00 1.00000000e+00 7.59206682e-01] [6.66666667e-01 3.33333333e-01 9.25400149e-02] [3.33333333e-01 6.66666667e-01 4.25873348e-01] [7.34926422e-01 7.71675918e-01 2.57985171e-01] [2.28324082e-01 9.63250504e-01 2.57985171e-01] [3.67494962e-02 2.65073578e-01 2.57985171e-01] [4.01593089e-01 1.05009252e-01 5.91318504e-01] [8.94990748e-01 2.96583837e-01 5.91318504e-01] [7.03416163e-01 5.98406911e-01 5.91318504e-01] [6.82597555e-02 4.38342585e-01 9.24651838e-01] [5.61657415e-01 6.29917170e-01 9.24651838e-01] [3.70082830e-01 9.31740244e-01 9.24651838e-01] [2.65073578e-01 2.28324082e-01 7.42014829e-01] [7.71675918e-01 3.67494962e-02 7.42014829e-01] [9.63250504e-01 7.34926422e-01 7.42014829e-01] [9.31740244e-01 5.61657415e-01 7.53481624e-02] [4.38342585e-01 3.70082830e-01 7.53481624e-02] [6.29917170e-01 6.82597555e-02 7.53481624e-02] [5.98406911e-01 8.94990748e-01 4.08681496e-01] [1.05009252e-01 7.03416163e-01 4.08681496e-01] [2.96583837e-01 4.01593089e-01 4.08681496e-01]] cellpar = Cell([[9.732289726479964, 1.9699830977517074e-13, -1.0130740018536956e-16], [-4.866144863240152, 8.428410140121857, -4.1871399378951076e-16], [-6.061647318318008e-17, 4.533847205008399e-15, 5.265433762042109]]) forces = [[-6.89198642e-26 5.15492051e-24 5.98672413e-09] [-6.89200775e-26 5.15492051e-24 5.98672413e-09] [-6.89193311e-26 5.15491922e-24 5.98672413e-09] [ 6.89202108e-26 -5.15492069e-24 -5.98672413e-09] [ 6.89205573e-26 -5.15492097e-24 -5.98672413e-09] [ 6.89201841e-26 -5.15492069e-24 -5.98672413e-09] [ 1.27327872e-09 -4.45011198e-09 -1.17479403e-10] [ 3.21727067e-09 3.32774771e-09 -1.17479403e-10] [-4.49054938e-09 1.12236427e-09 -1.17479403e-10] [ 1.27327872e-09 -4.45011198e-09 -1.17479403e-10] [ 3.21727067e-09 3.32774771e-09 -1.17479403e-10] [-4.49054938e-09 1.12236427e-09 -1.17479403e-10] [ 1.27327872e-09 -4.45011198e-09 -1.17479403e-10] [ 3.21727067e-09 3.32774771e-09 -1.17479403e-10] [-4.49054938e-09 1.12236427e-09 -1.17479403e-10] [-1.27327872e-09 4.45011198e-09 1.17479403e-10] [-3.21727067e-09 -3.32774771e-09 1.17479403e-10] [ 4.49054938e-09 -1.12236427e-09 1.17479403e-10] [-1.27327872e-09 4.45011198e-09 1.17479403e-10] [-3.21727067e-09 -3.32774771e-09 1.17479403e-10] [ 4.49054938e-09 -1.12236427e-09 1.17479403e-10] [-1.27327872e-09 4.45011198e-09 1.17479403e-10] [-3.21727067e-09 -3.32774771e-09 1.17479403e-10] [ 4.49054938e-09 -1.12236427e-09 1.17479403e-10]] stress = [7.63104324e-11 7.63104324e-11 2.43336316e-10 3.82620714e-26 3.47334275e-26 1.04049758e-26] energy per atom = -4.348708377973771 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0