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 09:37:03 -65.344940 0.697724 BFGS: 1 09:37:03 -65.411741 0.651280 BFGS: 2 09:37:03 -65.710410 0.545475 BFGS: 3 09:37:03 -65.984045 0.610628 BFGS: 4 09:37:03 -66.270887 0.774544 BFGS: 5 09:37:03 -66.585501 0.954698 BFGS: 6 09:37:03 -66.921382 1.072054 BFGS: 7 09:37:03 -67.252921 1.056544 BFGS: 8 09:37:03 -67.535045 0.848053 BFGS: 9 09:37:03 -67.712071 0.408224 BFGS: 10 09:37:03 -67.764596 0.328634 BFGS: 11 09:37:03 -67.798190 0.239294 BFGS: 12 09:37:03 -67.835160 0.112698 BFGS: 13 09:37:03 -67.838483 0.109769 BFGS: 14 09:37:03 -67.867387 0.099660 BFGS: 15 09:37:03 -67.875020 0.092002 BFGS: 16 09:37:03 -67.878556 0.075892 BFGS: 17 09:37:03 -67.880973 0.057869 BFGS: 18 09:37:03 -67.882232 0.049988 BFGS: 19 09:37:04 -67.882613 0.044079 BFGS: 20 09:37:04 -67.882787 0.041291 BFGS: 21 09:37:04 -67.883080 0.039689 BFGS: 22 09:37:04 -67.883817 0.036169 BFGS: 23 09:37:04 -67.885475 0.054965 BFGS: 24 09:37:04 -67.888649 0.071936 BFGS: 25 09:37:04 -67.891899 0.067832 BFGS: 26 09:37:04 -67.894836 0.043948 BFGS: 27 09:37:04 -67.896094 0.049912 BFGS: 28 09:37:04 -67.896236 0.051506 BFGS: 29 09:37:04 -67.896373 0.051610 BFGS: 30 09:37:04 -67.896577 0.050163 BFGS: 31 09:37:04 -67.897090 0.044790 BFGS: 32 09:37:04 -67.898024 0.033034 BFGS: 33 09:37:04 -67.899107 0.027145 BFGS: 34 09:37:04 -67.899959 0.020250 BFGS: 35 09:37:04 -67.900553 0.010895 BFGS: 36 09:37:04 -67.900792 0.001088 BFGS: 37 09:37:04 -67.900794 0.000407 BFGS: 38 09:37:04 -67.900795 0.000044 BFGS: 39 09:37:04 -67.900795 0.000012 BFGS: 40 09:37:04 -67.900795 0.000004 BFGS: 41 09:37:04 -67.900795 0.000000 BFGS: 42 09:37:04 -67.900795 0.000000 BFGS: 43 09:37:04 -67.900795 0.000000 Minimization converged after 43 steps. Maximum force component: 1.2105630685264288e-09 eV/Angstrom Maximum stress component: 3.708068713276267e-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 = [[1.25686259e-31 2.19810806e-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([[9.324021819545235, 5.368534335579685e-13, 1.5553681870908666e-17], [-4.66201090977308, 8.074839761166304, 1.1615575512163116e-16], [9.528220206419015e-18, 4.7413106138226e-15, 5.709773951982958]]) forces = [[ 5.34760875e-30 2.78835986e-27 3.35759252e-12] [ 5.44976647e-30 2.78835986e-27 3.35759252e-12] [ 5.39868761e-30 2.78844834e-27 3.35759252e-12] [-4.78574125e-30 -2.78827139e-27 -3.35759252e-12] [-5.19437216e-30 -2.78827139e-27 -3.35759252e-12] [-4.78574125e-30 -2.78827139e-27 -3.35759252e-12] [ 7.45498583e-10 -9.67424019e-10 -7.12861113e-11] [ 4.65064485e-10 1.12933272e-09 -7.12861113e-11] [-1.21056307e-09 -1.61908702e-10 -7.12861113e-11] [ 7.45498583e-10 -9.67424019e-10 -7.12861113e-11] [ 4.65064485e-10 1.12933272e-09 -7.12861113e-11] [-1.21056307e-09 -1.61908702e-10 -7.12861113e-11] [ 7.45498583e-10 -9.67424019e-10 -7.12861113e-11] [ 4.65064485e-10 1.12933272e-09 -7.12861113e-11] [-1.21056307e-09 -1.61908702e-10 -7.12861113e-11] [-7.45498583e-10 9.67424019e-10 7.12861113e-11] [-4.65064485e-10 -1.12933272e-09 7.12861113e-11] [ 1.21056307e-09 1.61908702e-10 7.12861113e-11] [-7.45498583e-10 9.67424019e-10 7.12861113e-11] [-4.65064485e-10 -1.12933272e-09 7.12861113e-11] [ 1.21056307e-09 1.61908702e-10 7.12861113e-11] [-7.45498583e-10 9.67424019e-10 7.12861113e-11] [-4.65064485e-10 -1.12933272e-09 7.12861113e-11] [ 1.21056307e-09 1.61908702e-10 7.12861113e-11]] stress = [ 8.43358734e-12 8.43358734e-12 3.70806871e-11 1.21284399e-26 6.74858620e-27 -9.17690000e-27] energy per atom = -2.8291997784656817 =============================================== 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.