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 15:15:06 -102.151640 0.468327 BFGS: 1 15:15:06 -102.186039 0.373518 BFGS: 2 15:15:06 -102.255910 0.221519 BFGS: 3 15:15:06 -102.263561 0.219702 BFGS: 4 15:15:06 -102.282531 0.217607 BFGS: 5 15:15:06 -102.291070 0.218184 BFGS: 6 15:15:06 -102.298830 0.216185 BFGS: 7 15:15:06 -102.309128 0.203456 BFGS: 8 15:15:06 -102.321901 0.174151 BFGS: 9 15:15:06 -102.331014 0.149249 BFGS: 10 15:15:06 -102.336729 0.122075 BFGS: 11 15:15:06 -102.340912 0.101444 BFGS: 12 15:15:06 -102.345879 0.098390 BFGS: 13 15:15:06 -102.353674 0.119258 BFGS: 14 15:15:06 -102.362835 0.134275 BFGS: 15 15:15:06 -102.372044 0.135758 BFGS: 16 15:15:06 -102.381042 0.118701 BFGS: 17 15:15:06 -102.388461 0.116389 BFGS: 18 15:15:06 -102.391065 0.129625 BFGS: 19 15:15:06 -102.392218 0.129977 BFGS: 20 15:15:06 -102.392998 0.125226 BFGS: 21 15:15:06 -102.394767 0.111951 BFGS: 22 15:15:06 -102.398177 0.085690 BFGS: 23 15:15:07 -102.402006 0.092825 BFGS: 24 15:15:07 -102.405715 0.086233 BFGS: 25 15:15:07 -102.409006 0.065981 BFGS: 26 15:15:07 -102.416332 0.238418 BFGS: 27 15:15:07 -102.440888 0.543307 BFGS: 28 15:15:07 -102.547090 1.216155 BFGS: 29 15:15:07 -102.956032 2.474667 BFGS: 30 15:15:07 -103.483929 2.884927 BFGS: 31 15:15:07 -103.922320 0.832423 BFGS: 32 15:15:07 -103.991982 0.665069 BFGS: 33 15:15:07 -104.082858 0.483172 BFGS: 34 15:15:07 -104.148212 0.327986 BFGS: 35 15:15:07 -104.193578 0.320787 BFGS: 36 15:15:07 -104.228671 0.331231 BFGS: 37 15:15:07 -104.251439 0.340133 BFGS: 38 15:15:07 -104.270221 0.331209 BFGS: 39 15:15:07 -104.286571 0.318454 BFGS: 40 15:15:07 -104.301417 0.299044 BFGS: 41 15:15:07 -104.314958 0.275361 BFGS: 42 15:15:07 -104.327270 0.246984 BFGS: 43 15:15:07 -104.338291 0.214301 BFGS: 44 15:15:08 -104.347913 0.177185 BFGS: 45 15:15:08 -104.355979 0.135563 BFGS: 46 15:15:08 -104.362289 0.089143 BFGS: 47 15:15:08 -104.366579 0.037297 BFGS: 48 15:15:08 -104.368359 0.014827 BFGS: 49 15:15:08 -104.368737 0.011430 BFGS: 50 15:15:08 -104.368995 0.004178 BFGS: 51 15:15:08 -104.369000 0.001373 BFGS: 52 15:15:08 -104.369001 0.000362 BFGS: 53 15:15:08 -104.369001 0.000098 BFGS: 54 15:15:08 -104.369001 0.000009 BFGS: 55 15:15:08 -104.369001 0.000003 BFGS: 56 15:15:08 -104.369001 0.000001 BFGS: 57 15:15:08 -104.369001 0.000000 BFGS: 58 15:15:08 -104.369001 0.000000 Minimization converged after 58 steps. Maximum force component: 5.98665887234044e-09 eV/Angstrom Maximum stress component: 2.4333556400938727e-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 = [[0. 0. 0.24079332] [0.66666667 0.33333333 0.57412665] [0.33333333 0.66666667 0.90745999] [1. 1. 0.75920668] [0.66666667 0.33333333 0.09254001] [0.33333333 0.66666667 0.42587335] [0.73492642 0.77167592 0.25798517] [0.22832408 0.9632505 0.25798517] [0.0367495 0.26507358 0.25798517] [0.40159309 0.10500925 0.5913185 ] [0.89499075 0.29658384 0.5913185 ] [0.70341616 0.59840691 0.5913185 ] [0.06825976 0.43834259 0.92465184] [0.56165741 0.62991717 0.92465184] [0.37008283 0.93174024 0.92465184] [0.26507358 0.22832408 0.74201483] [0.77167592 0.0367495 0.74201483] [0.9632505 0.73492642 0.74201483] [0.93174024 0.56165741 0.07534816] [0.43834259 0.37008283 0.07534816] [0.62991717 0.06825976 0.07534816] [0.59840691 0.89499075 0.4086815 ] [0.10500925 0.70341616 0.4086815 ] [0.29658384 0.40159309 0.4086815 ]] cellpar = Cell([[9.732289726479964, 1.6408869574449352e-14, -1.0130740018520154e-16], [-4.866144863239996, 8.428410140121947, -4.187139937894806e-16], [-6.061647318315196e-17, 4.5338472050084296e-15, 5.265433762042108]]) forces = [[-6.89183399e-26 5.15486519e-24 5.98665887e-09] [-6.89190729e-26 5.15486517e-24 5.98665887e-09] [-6.89189397e-26 5.15486512e-24 5.98665887e-09] [ 6.89180466e-26 -5.15486505e-24 -5.98665887e-09] [ 6.89180466e-26 -5.15486505e-24 -5.98665887e-09] [ 6.89189397e-26 -5.15486512e-24 -5.98665887e-09] [ 1.27329135e-09 -4.45011879e-09 -1.17481291e-10] [ 3.21727025e-09 3.32776205e-09 -1.17481291e-10] [-4.49056160e-09 1.12235674e-09 -1.17481291e-10] [ 1.27329135e-09 -4.45011879e-09 -1.17481291e-10] [ 3.21727025e-09 3.32776205e-09 -1.17481291e-10] [-4.49056160e-09 1.12235674e-09 -1.17481291e-10] [ 1.27329135e-09 -4.45011879e-09 -1.17481291e-10] [ 3.21727025e-09 3.32776205e-09 -1.17481291e-10] [-4.49056160e-09 1.12235674e-09 -1.17481291e-10] [-1.27329135e-09 4.45011879e-09 1.17481291e-10] [-3.21727025e-09 -3.32776205e-09 1.17481291e-10] [ 4.49056160e-09 -1.12235674e-09 1.17481291e-10] [-1.27329135e-09 4.45011879e-09 1.17481291e-10] [-3.21727025e-09 -3.32776205e-09 1.17481291e-10] [ 4.49056160e-09 -1.12235674e-09 1.17481291e-10] [-1.27329135e-09 4.45011879e-09 1.17481291e-10] [-3.21727025e-09 -3.32776205e-09 1.17481291e-10] [ 4.49056160e-09 -1.12235674e-09 1.17481291e-10]] stress = [7.63100088e-11 7.63100088e-11 2.43335564e-10 3.82621703e-26 3.47333591e-26 2.42119934e-26] energy per atom = -4.348708377973767 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0