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: Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 ==== 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 09:35:58 -103.828697 0.708115 BFGS: 1 09:35:58 -103.965363 0.620969 BFGS: 2 09:35:58 -104.394595 0.571416 BFGS: 3 09:35:58 -104.564430 0.798898 BFGS: 4 09:35:58 -104.835068 0.899741 BFGS: 5 09:35:58 -105.066172 0.777369 BFGS: 6 09:35:58 -105.281547 0.542972 BFGS: 7 09:35:58 -105.358835 0.388329 BFGS: 8 09:35:58 -105.381703 0.332865 BFGS: 9 09:35:58 -105.426751 0.247124 BFGS: 10 09:35:58 -105.483218 0.235850 BFGS: 11 09:35:58 -105.561557 0.372706 BFGS: 12 09:35:58 -105.683996 0.537603 BFGS: 13 09:35:58 -105.864619 0.739139 BFGS: 14 09:35:58 -106.133822 1.030631 BFGS: 15 09:35:58 -106.479927 1.164585 BFGS: 16 09:35:58 -106.853240 1.163908 BFGS: 17 09:35:58 -107.142956 0.683170 BFGS: 18 09:35:58 -107.356655 0.327044 BFGS: 19 09:35:58 -107.390988 0.369892 BFGS: 20 09:35:58 -107.409595 0.399974 BFGS: 21 09:35:58 -107.424997 0.414384 BFGS: 22 09:35:58 -107.447470 0.412880 BFGS: 23 09:35:58 -107.469844 0.384849 BFGS: 24 09:35:58 -107.493444 0.338475 BFGS: 25 09:35:59 -107.517196 0.288162 BFGS: 26 09:35:59 -107.540907 0.237378 BFGS: 27 09:35:59 -107.563445 0.209590 BFGS: 28 09:35:59 -107.583454 0.174201 BFGS: 29 09:35:59 -107.596954 0.161747 BFGS: 30 09:35:59 -107.600144 0.177037 BFGS: 31 09:35:59 -107.603959 0.144673 BFGS: 32 09:35:59 -107.604653 0.147079 BFGS: 33 09:35:59 -107.605226 0.135474 BFGS: 34 09:35:59 -107.606600 0.098606 BFGS: 35 09:35:59 -107.608026 0.066241 BFGS: 36 09:35:59 -107.610925 0.077603 BFGS: 37 09:35:59 -107.612961 0.052869 BFGS: 38 09:35:59 -107.613680 0.015193 BFGS: 39 09:35:59 -107.613757 0.002697 BFGS: 40 09:35:59 -107.613759 0.000142 BFGS: 41 09:35:59 -107.613759 0.000007 BFGS: 42 09:35:59 -107.613759 0.000000 BFGS: 43 09:35:59 -107.613759 0.000000 Minimization converged after 43 steps. Maximum force component: 4.751957312212093e-09 eV/Angstrom Maximum stress component: 2.715335940967434e-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. 0.19727115] [0.66666667 0.33333333 0.53060448] [0.33333333 0.66666667 0.86393781] [1. 1. 0.80272885] [0.66666667 0.33333333 0.13606219] [0.33333333 0.66666667 0.46939552] [0.73242372 0.76757628 0.26757628] [0.23242372 0.96484743 0.26757628] [0.03515257 0.26757628 0.26757628] [0.39909038 0.10090962 0.60090962] [0.89909038 0.29818077 0.60090962] [0.70181923 0.60090962 0.60090962] [0.06575705 0.43424295 0.93424295] [0.56575705 0.6315141 0.93424295] [0.3684859 0.93424295 0.93424295] [0.26757628 0.23242372 0.73242372] [0.76757628 0.03515257 0.73242372] [0.96484743 0.73242372 0.73242372] [0.93424295 0.56575705 0.06575705] [0.43424295 0.3684859 0.06575705] [0.6315141 0.06575705 0.06575705] [0.60090962 0.89909038 0.39909038] [0.10090962 0.70181923 0.39909038] [0.29818077 0.39909038 0.39909038]] cellpar = Cell([[9.20071569688243, 1.7295578460196297e-14, -6.695350250395964e-18], [-4.600357848441231, 7.968053526498416, 1.6131572488995682e-16], [-3.7825592057591355e-18, 4.7032599285748595e-15, 5.6342646811838515]]) forces = [[ 2.06384535e-27 -2.56619939e-24 -3.07417553e-09] [ 2.06409736e-27 -2.56619965e-24 -3.07417553e-09] [ 2.06384535e-27 -2.56619939e-24 -3.07417553e-09] [-2.06545826e-27 2.56619939e-24 3.07417553e-09] [-2.06505503e-27 2.56619921e-24 3.07417553e-09] [-2.06545826e-27 2.56619939e-24 3.07417553e-09] [ 4.38093505e-09 1.91591254e-09 -4.52183025e-10] [-3.84969645e-09 2.83604478e-09 -4.52183025e-10] [-5.31238597e-10 -4.75195731e-09 -4.52183025e-10] [ 4.38093505e-09 1.91591254e-09 -4.52183025e-10] [-3.84969645e-09 2.83604478e-09 -4.52183025e-10] [-5.31238597e-10 -4.75195731e-09 -4.52183025e-10] [ 4.38093505e-09 1.91591254e-09 -4.52183025e-10] [-3.84969645e-09 2.83604478e-09 -4.52183025e-10] [-5.31238597e-10 -4.75195731e-09 -4.52183025e-10] [-4.38093505e-09 -1.91591254e-09 4.52183025e-10] [ 3.84969645e-09 -2.83604478e-09 4.52183025e-10] [ 5.31238597e-10 4.75195731e-09 4.52183025e-10] [-4.38093505e-09 -1.91591254e-09 4.52183025e-10] [ 3.84969645e-09 -2.83604478e-09 4.52183025e-10] [ 5.31238597e-10 4.75195731e-09 4.52183025e-10] [-4.38093505e-09 -1.91591254e-09 4.52183025e-10] [ 3.84969645e-09 -2.83604478e-09 4.52183025e-10] [ 5.31238597e-10 4.75195731e-09 4.52183025e-10]] stress = [-2.54563109e-10 -2.54563109e-10 -2.71533594e-10 7.31645218e-26 -5.05002281e-26 -1.14134273e-25] energy per atom = -4.48390663531032 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_206_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.