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_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005 ==== 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 16:06:45 -88.494005 1.2228 BFGS: 1 16:06:45 -88.732328 1.1896 BFGS: 2 16:06:45 -89.279663 1.1125 BFGS: 3 16:06:45 -89.785990 1.0780 BFGS: 4 16:06:45 -90.353610 1.5607 BFGS: 5 16:06:45 -91.051289 2.1598 BFGS: 6 16:06:45 -91.894393 2.6983 BFGS: 7 16:06:45 -92.837052 2.9979 BFGS: 8 16:06:46 -93.781770 2.9058 BFGS: 9 16:06:46 -94.622319 2.3347 BFGS: 10 16:06:46 -95.241958 1.2872 BFGS: 11 16:06:46 -95.461110 0.4793 BFGS: 12 16:06:46 -95.470213 0.4468 BFGS: 13 16:06:46 -95.484075 0.4062 BFGS: 14 16:06:46 -95.488980 0.3940 BFGS: 15 16:06:46 -95.503594 0.3495 BFGS: 16 16:06:46 -95.517259 0.3031 BFGS: 17 16:06:46 -95.530530 0.2559 BFGS: 18 16:06:46 -95.542727 0.2085 BFGS: 19 16:06:46 -95.553083 0.1614 BFGS: 20 16:06:46 -95.561041 0.1149 BFGS: 21 16:06:46 -95.566339 0.1142 BFGS: 22 16:06:46 -95.569121 0.1309 BFGS: 23 16:06:46 -95.570250 0.1338 BFGS: 24 16:06:46 -95.573954 0.1333 BFGS: 25 16:06:46 -95.577516 0.1219 BFGS: 26 16:06:46 -95.582144 0.0957 BFGS: 27 16:06:46 -95.586782 0.0884 BFGS: 28 16:06:46 -95.591254 0.0690 BFGS: 29 16:06:46 -95.593906 0.0377 BFGS: 30 16:06:46 -95.594702 0.0148 BFGS: 31 16:06:46 -95.594798 0.0044 BFGS: 32 16:06:46 -95.594805 0.0010 BFGS: 33 16:06:46 -95.594806 0.0003 BFGS: 34 16:06:46 -95.594806 0.0001 BFGS: 35 16:06:46 -95.594806 0.0000 BFGS: 36 16:06:46 -95.594806 0.0000 BFGS: 37 16:06:46 -95.594806 0.0000 BFGS: 38 16:06:46 -95.594806 0.0000 BFGS: 39 16:06:46 -95.594806 0.0000 Minimization converged after 39 steps. Maximum force component: 6.237596423146352e-10 eV/Angstrom Maximum stress component: 2.236207969475342e-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 = [[1.81314139e-32 2.39484651e-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([[9.50894041580423, 1.3761785636790954e-13, 4.801786995638375e-17], [-4.7544702079022345, 8.234983963158951, 4.6354461419415197e-17], [2.8327758425451554e-17, 4.7978766550191516e-15, 5.823013003368309]]) forces = [[ 1.87557234e-27 3.17648501e-25 3.85518519e-10] [ 1.87562444e-27 3.17648411e-25 3.85518519e-10] [ 1.87557234e-27 3.17648501e-25 3.85518519e-10] [-1.87562444e-27 -3.17648411e-25 -3.85518519e-10] [-1.87567653e-27 -3.17648321e-25 -3.85518519e-10] [-1.87567653e-27 -3.17648321e-25 -3.85518519e-10] [ 2.65234319e-10 -5.67122489e-10 2.20412039e-10] [ 3.58525323e-10 5.13260903e-10 2.20412039e-10] [-6.23759642e-10 5.38615866e-11 2.20412039e-10] [ 2.65234319e-10 -5.67122489e-10 2.20412039e-10] [ 3.58525323e-10 5.13260903e-10 2.20412039e-10] [-6.23759642e-10 5.38615866e-11 2.20412039e-10] [ 2.65234319e-10 -5.67122489e-10 2.20412039e-10] [ 3.58525323e-10 5.13260903e-10 2.20412039e-10] [-6.23759642e-10 5.38615866e-11 2.20412039e-10] [-2.65234319e-10 5.67122489e-10 -2.20412039e-10] [-3.58525323e-10 -5.13260903e-10 -2.20412039e-10] [ 6.23759642e-10 -5.38615866e-11 -2.20412039e-10] [-2.65234319e-10 5.67122489e-10 -2.20412039e-10] [-3.58525323e-10 -5.13260903e-10 -2.20412039e-10] [ 6.23759642e-10 -5.38615866e-11 -2.20412039e-10] [-2.65234319e-10 5.67122489e-10 -2.20412039e-10] [-3.58525323e-10 -5.13260903e-10 -2.20412039e-10] [ 6.23759642e-10 -5.38615866e-11 -2.20412039e-10]] stress = [9.70083384e-12 9.70083384e-12 2.23620797e-11 3.63226952e-27 3.93318100e-27 1.40595596e-28] energy per atom = -3.983116899067776 =============================================== 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.