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: SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 ==== 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 16:06:44 -94.485570 1.3056 BFGS: 1 16:06:44 -94.756183 1.2679 BFGS: 2 16:06:44 -95.336913 1.1859 BFGS: 3 16:06:44 -95.877742 1.1596 BFGS: 4 16:06:44 -96.493919 1.6834 BFGS: 5 16:06:44 -97.225918 2.3150 BFGS: 6 16:06:44 -98.105876 2.8794 BFGS: 7 16:06:44 -99.098020 3.1957 BFGS: 8 16:06:44 -100.108119 3.1026 BFGS: 9 16:06:44 -101.007167 2.4987 BFGS: 10 16:06:44 -101.665783 1.3923 BFGS: 11 16:06:44 -101.924049 0.5127 BFGS: 12 16:06:44 -101.933453 0.4868 BFGS: 13 16:06:44 -101.949557 0.4352 BFGS: 14 16:06:44 -101.956053 0.4117 BFGS: 15 16:06:44 -101.971672 0.3563 BFGS: 16 16:06:44 -101.986586 0.3032 BFGS: 17 16:06:44 -102.000871 0.2522 BFGS: 18 16:06:44 -102.013855 0.2031 BFGS: 19 16:06:44 -102.024750 0.1558 BFGS: 20 16:06:44 -102.032912 0.1204 BFGS: 21 16:06:44 -102.037983 0.1380 BFGS: 22 16:06:44 -102.040063 0.1463 BFGS: 23 16:06:45 -102.041357 0.1439 BFGS: 24 16:06:45 -102.045760 0.1231 BFGS: 25 16:06:45 -102.050688 0.0992 BFGS: 26 16:06:45 -102.056802 0.1048 BFGS: 27 16:06:45 -102.061631 0.0866 BFGS: 28 16:06:45 -102.064982 0.0594 BFGS: 29 16:06:45 -102.066589 0.0349 BFGS: 30 16:06:45 -102.067053 0.0156 BFGS: 31 16:06:45 -102.067128 0.0045 BFGS: 32 16:06:45 -102.067136 0.0009 BFGS: 33 16:06:45 -102.067136 0.0004 BFGS: 34 16:06:45 -102.067136 0.0001 BFGS: 35 16:06:45 -102.067136 0.0000 BFGS: 36 16:06:45 -102.067136 0.0000 BFGS: 37 16:06:45 -102.067136 0.0000 BFGS: 38 16:06:45 -102.067136 0.0000 BFGS: 39 16:06:45 -102.067136 0.0000 Minimization converged after 39 steps. Maximum force component: 1.1395078564844887e-09 eV/Angstrom Maximum stress component: 2.3579560878006243e-11 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 = [[5.39730960e-32 9.57938605e-32 1.94281343e-01] [6.66666667e-01 3.33333333e-01 5.27614676e-01] [3.33333333e-01 6.66666667e-01 8.60948009e-01] [1.00000000e+00 1.00000000e+00 8.05718657e-01] [6.66666667e-01 3.33333333e-01 1.39051991e-01] [3.33333333e-01 6.66666667e-01 4.72385324e-01] [7.31427114e-01 7.68572886e-01 2.68572886e-01] [2.31427114e-01 9.62854228e-01 2.68572886e-01] [3.71457716e-02 2.68572886e-01 2.68572886e-01] [3.98093781e-01 1.01906219e-01 6.01906219e-01] [8.98093781e-01 2.96187562e-01 6.01906219e-01] [7.03812438e-01 6.01906219e-01 6.01906219e-01] [6.47604475e-02 4.35239552e-01 9.35239552e-01] [5.64760448e-01 6.29520895e-01 9.35239552e-01] [3.70479105e-01 9.35239552e-01 9.35239552e-01] [2.68572886e-01 2.31427114e-01 7.31427114e-01] [7.68572886e-01 3.71457716e-02 7.31427114e-01] [9.62854228e-01 7.31427114e-01 7.31427114e-01] [9.35239552e-01 5.64760448e-01 6.47604475e-02] [4.35239552e-01 3.70479105e-01 6.47604475e-02] [6.29520895e-01 6.47604475e-02 6.47604475e-02] [6.01906219e-01 8.98093781e-01 3.98093781e-01] [1.01906219e-01 7.03812438e-01 3.98093781e-01] [2.96187562e-01 3.98093781e-01 3.98093781e-01]] cellpar = Cell([[9.508940415638348, -3.5432248794908666e-14, 4.8019239966428986e-17], [-4.754470207819143, 8.234983963015392, 4.6364671388239067e-17], [2.833018054719569e-17, 4.797879779120536e-15, 5.823013003504555]]) forces = [[ 5.37818118e-28 9.11531825e-26 1.10629318e-10] [ 5.37401383e-28 9.11531825e-26 1.10629318e-10] [ 5.37349291e-28 9.11532728e-26 1.10629318e-10] [-5.39680403e-28 -9.11524833e-26 -1.10629318e-10] [-5.39485058e-28 -9.11524607e-26 -1.10629318e-10] [-5.39485058e-28 -9.11524607e-26 -1.10629318e-10] [-1.05593340e-09 4.50085417e-10 -3.27689663e-10] [ 1.38181295e-10 -1.13950786e-09 -3.27689663e-10] [ 9.17752104e-10 6.89422440e-10 -3.27689663e-10] [-1.05593340e-09 4.50085417e-10 -3.27689663e-10] [ 1.38181295e-10 -1.13950786e-09 -3.27689663e-10] [ 9.17752104e-10 6.89422440e-10 -3.27689663e-10] [-1.05593340e-09 4.50085417e-10 -3.27689663e-10] [ 1.38181295e-10 -1.13950786e-09 -3.27689663e-10] [ 9.17752104e-10 6.89422440e-10 -3.27689663e-10] [ 1.05593340e-09 -4.50085417e-10 3.27689663e-10] [-1.38181295e-10 1.13950786e-09 3.27689663e-10] [-9.17752104e-10 -6.89422440e-10 3.27689663e-10] [ 1.05593340e-09 -4.50085417e-10 3.27689663e-10] [-1.38181295e-10 1.13950786e-09 3.27689663e-10] [-9.17752104e-10 -6.89422440e-10 3.27689663e-10] [ 1.05593340e-09 -4.50085417e-10 3.27689663e-10] [-1.38181295e-10 1.13950786e-09 3.27689663e-10] [-9.17752104e-10 -6.89422440e-10 3.27689663e-10]] stress = [8.45094418e-12 8.45094418e-12 2.35795609e-11 5.29502154e-27 4.15597463e-27 1.08073408e-27] energy per atom = -4.252797354040344 =============================================== 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.