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_LeeHwang_2012LDA_Si__MO_517338295712_001 ==== 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 16:14:28 -65.344940 0.697724 BFGS: 1 16:14:28 -65.411741 0.651280 BFGS: 2 16:14:28 -65.710410 0.545475 BFGS: 3 16:14:28 -65.984045 0.610628 BFGS: 4 16:14:29 -66.270887 0.774544 BFGS: 5 16:14:29 -66.585501 0.954698 BFGS: 6 16:14:29 -66.921382 1.072054 BFGS: 7 16:14:30 -67.252921 1.056544 BFGS: 8 16:14:30 -67.535045 0.848053 BFGS: 9 16:14:30 -67.712071 0.408224 BFGS: 10 16:14:30 -67.764596 0.328634 BFGS: 11 16:14:30 -67.798190 0.239294 BFGS: 12 16:14:30 -67.835160 0.112698 BFGS: 13 16:14:30 -67.838483 0.109769 BFGS: 14 16:14:30 -67.867387 0.099660 BFGS: 15 16:14:30 -67.875020 0.092002 BFGS: 16 16:14:30 -67.878556 0.075892 BFGS: 17 16:14:30 -67.880973 0.057869 BFGS: 18 16:14:30 -67.882232 0.049988 BFGS: 19 16:14:30 -67.882613 0.044079 BFGS: 20 16:14:30 -67.882787 0.041291 BFGS: 21 16:14:30 -67.883080 0.039689 BFGS: 22 16:14:30 -67.883817 0.036169 BFGS: 23 16:14:31 -67.885475 0.054965 BFGS: 24 16:14:31 -67.888649 0.071936 BFGS: 25 16:14:31 -67.891899 0.067832 BFGS: 26 16:14:31 -67.894836 0.043948 BFGS: 27 16:14:31 -67.896094 0.049912 BFGS: 28 16:14:31 -67.896236 0.051506 BFGS: 29 16:14:31 -67.896373 0.051610 BFGS: 30 16:14:31 -67.896577 0.050163 BFGS: 31 16:14:31 -67.897090 0.044790 BFGS: 32 16:14:31 -67.898024 0.033034 BFGS: 33 16:14:31 -67.899107 0.027145 BFGS: 34 16:14:32 -67.899959 0.020250 BFGS: 35 16:14:32 -67.900553 0.010895 BFGS: 36 16:14:32 -67.900792 0.001088 BFGS: 37 16:14:32 -67.900794 0.000407 BFGS: 38 16:14:32 -67.900795 0.000044 BFGS: 39 16:14:32 -67.900795 0.000012 BFGS: 40 16:14:32 -67.900795 0.000004 BFGS: 41 16:14:33 -67.900795 0.000000 BFGS: 42 16:14:33 -67.900795 0.000000 BFGS: 43 16:14:33 -67.900795 0.000000 Minimization converged after 43 steps. Maximum force component: 1.2105589658757165e-09 eV/Angstrom Maximum stress component: 3.7081220177688673e-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 = [[1.47300524e-31 2.68657652e-31 1.99498425e-01] [6.66666667e-01 3.33333333e-01 5.32831758e-01] [3.33333333e-01 6.66666667e-01 8.66165091e-01] [1.00000000e+00 1.00000000e+00 8.00501575e-01] [6.66666667e-01 3.33333333e-01 1.33834909e-01] [3.33333333e-01 6.66666667e-01 4.67168242e-01] [7.33166142e-01 7.66833858e-01 2.66833858e-01] [2.33166142e-01 9.66332283e-01 2.66833858e-01] [3.36677169e-02 2.66833858e-01 2.66833858e-01] [3.99832808e-01 1.00167192e-01 6.00167192e-01] [8.99832808e-01 2.99665616e-01 6.00167192e-01] [7.00334384e-01 6.00167192e-01 6.00167192e-01] [6.64994749e-02 4.33500525e-01 9.33500525e-01] [5.66499475e-01 6.32998950e-01 9.33500525e-01] [3.67001050e-01 9.33500525e-01 9.33500525e-01] [2.66833858e-01 2.33166142e-01 7.33166142e-01] [7.66833858e-01 3.36677169e-02 7.33166142e-01] [9.66332283e-01 7.33166142e-01 7.33166142e-01] [9.33500525e-01 5.66499475e-01 6.64994749e-02] [4.33500525e-01 3.67001050e-01 6.64994749e-02] [6.32998950e-01 6.64994749e-02 6.64994749e-02] [6.00167192e-01 8.99832808e-01 3.99832808e-01] [1.00167192e-01 7.00334384e-01 3.99832808e-01] [2.99665616e-01 3.99832808e-01 3.99832808e-01]] cellpar = Cell([[9.324021819545239, -3.1998895600174235e-13, 1.555368187162218e-17], [-4.662010909772342, 8.074839761166738, 1.161557551212695e-16], [9.52822020641636e-18, 4.741310613822599e-15, 5.70977395198296]]) forces = [[ 6.46826418e-30 2.78647357e-27 3.35574710e-12] [ 6.41718532e-30 2.78656204e-27 3.35574710e-12] [ 6.41718532e-30 2.78656204e-27 3.35574710e-12] [-6.41718532e-30 -2.78656204e-27 -3.35574710e-12] [-6.41718532e-30 -2.78656204e-27 -3.35574710e-12] [-5.39560805e-30 -2.78656204e-27 -3.35574710e-12] [ 7.45490892e-10 -9.67423722e-10 -7.12834005e-11] [ 4.65068074e-10 1.12932591e-09 -7.12834005e-11] [-1.21055897e-09 -1.61902190e-10 -7.12834005e-11] [ 7.45490892e-10 -9.67423722e-10 -7.12834005e-11] [ 4.65068074e-10 1.12932591e-09 -7.12834005e-11] [-1.21055897e-09 -1.61902190e-10 -7.12834005e-11] [ 7.45490892e-10 -9.67423722e-10 -7.12834005e-11] [ 4.65068074e-10 1.12932591e-09 -7.12834005e-11] [-1.21055897e-09 -1.61902190e-10 -7.12834005e-11] [-7.45490892e-10 9.67423722e-10 7.12834005e-11] [-4.65068074e-10 -1.12932591e-09 7.12834005e-11] [ 1.21055897e-09 1.61902190e-10 7.12834005e-11] [-7.45490892e-10 9.67423722e-10 7.12834005e-11] [-4.65068074e-10 -1.12932591e-09 7.12834005e-11] [ 1.21055897e-09 1.61902190e-10 7.12834005e-11] [-7.45490892e-10 9.67423722e-10 7.12834005e-11] [-4.65068074e-10 -1.12932591e-09 7.12834005e-11] [ 1.21055897e-09 1.61902190e-10 7.12834005e-11]] stress = [8.43420458e-12 8.43420458e-12 3.70812202e-11 1.21282024e-26 6.74868238e-27 1.69164885e-27] energy per atom = -2.829199778465681 =============================================== 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.