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 16:08:00 -102.151640 0.4683 BFGS: 1 16:08:01 -102.186039 0.3735 BFGS: 2 16:08:01 -102.255910 0.2215 BFGS: 3 16:08:02 -102.263561 0.2197 BFGS: 4 16:08:02 -102.282531 0.2176 BFGS: 5 16:08:03 -102.291070 0.2182 BFGS: 6 16:08:03 -102.298830 0.2162 BFGS: 7 16:08:03 -102.309128 0.2035 BFGS: 8 16:08:03 -102.321901 0.1742 BFGS: 9 16:08:03 -102.331014 0.1492 BFGS: 10 16:08:03 -102.336729 0.1221 BFGS: 11 16:08:03 -102.340912 0.1014 BFGS: 12 16:08:03 -102.345879 0.0984 BFGS: 13 16:08:04 -102.353674 0.1193 BFGS: 14 16:08:04 -102.362835 0.1343 BFGS: 15 16:08:04 -102.372044 0.1358 BFGS: 16 16:08:04 -102.381042 0.1187 BFGS: 17 16:08:04 -102.388461 0.1164 BFGS: 18 16:08:04 -102.391065 0.1296 BFGS: 19 16:08:04 -102.392218 0.1300 BFGS: 20 16:08:04 -102.392998 0.1252 BFGS: 21 16:08:04 -102.394767 0.1120 BFGS: 22 16:08:04 -102.398177 0.0857 BFGS: 23 16:08:04 -102.402006 0.0928 BFGS: 24 16:08:04 -102.405715 0.0862 BFGS: 25 16:08:04 -102.409006 0.0660 BFGS: 26 16:08:04 -102.416332 0.2384 BFGS: 27 16:08:04 -102.440888 0.5433 BFGS: 28 16:08:04 -102.547090 1.2162 BFGS: 29 16:08:04 -102.956032 2.4747 BFGS: 30 16:08:04 -103.483929 2.8849 BFGS: 31 16:08:04 -103.922320 0.8324 BFGS: 32 16:08:04 -103.991982 0.6651 BFGS: 33 16:08:04 -104.082858 0.4832 BFGS: 34 16:08:04 -104.148212 0.3280 BFGS: 35 16:08:04 -104.193578 0.3208 BFGS: 36 16:08:04 -104.228671 0.3312 BFGS: 37 16:08:04 -104.251439 0.3401 BFGS: 38 16:08:04 -104.270221 0.3312 BFGS: 39 16:08:04 -104.286571 0.3185 BFGS: 40 16:08:04 -104.301417 0.2990 BFGS: 41 16:08:04 -104.314958 0.2754 BFGS: 42 16:08:04 -104.327270 0.2470 BFGS: 43 16:08:04 -104.338291 0.2143 BFGS: 44 16:08:04 -104.347913 0.1772 BFGS: 45 16:08:04 -104.355979 0.1356 BFGS: 46 16:08:04 -104.362289 0.0891 BFGS: 47 16:08:04 -104.366579 0.0373 BFGS: 48 16:08:04 -104.368359 0.0148 BFGS: 49 16:08:04 -104.368737 0.0114 BFGS: 50 16:08:04 -104.368995 0.0042 BFGS: 51 16:08:04 -104.369000 0.0014 BFGS: 52 16:08:04 -104.369001 0.0004 BFGS: 53 16:08:04 -104.369001 0.0001 BFGS: 54 16:08:04 -104.369001 0.0000 BFGS: 55 16:08:04 -104.369001 0.0000 BFGS: 56 16:08:04 -104.369001 0.0000 BFGS: 57 16:08:04 -104.369001 0.0000 BFGS: 58 16:08:04 -104.369001 0.0000 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