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 16:06:45 -65.344940 0.6977 BFGS: 1 16:06:45 -65.411741 0.6513 BFGS: 2 16:06:45 -65.710410 0.5455 BFGS: 3 16:06:45 -65.984045 0.6106 BFGS: 4 16:06:45 -66.270887 0.7745 BFGS: 5 16:06:45 -66.585501 0.9547 BFGS: 6 16:06:45 -66.921382 1.0721 BFGS: 7 16:06:45 -67.252921 1.0565 BFGS: 8 16:06:45 -67.535045 0.8481 BFGS: 9 16:06:45 -67.712071 0.4082 BFGS: 10 16:06:45 -67.764596 0.3286 BFGS: 11 16:06:45 -67.798190 0.2393 BFGS: 12 16:06:45 -67.835160 0.1127 BFGS: 13 16:06:45 -67.838483 0.1098 BFGS: 14 16:06:45 -67.867387 0.0997 BFGS: 15 16:06:46 -67.875020 0.0920 BFGS: 16 16:06:46 -67.878556 0.0759 BFGS: 17 16:06:46 -67.880973 0.0579 BFGS: 18 16:06:46 -67.882232 0.0500 BFGS: 19 16:06:46 -67.882613 0.0441 BFGS: 20 16:06:46 -67.882787 0.0413 BFGS: 21 16:06:46 -67.883080 0.0397 BFGS: 22 16:06:46 -67.883817 0.0362 BFGS: 23 16:06:46 -67.885475 0.0550 BFGS: 24 16:06:46 -67.888649 0.0719 BFGS: 25 16:06:46 -67.891899 0.0678 BFGS: 26 16:06:46 -67.894836 0.0439 BFGS: 27 16:06:46 -67.896094 0.0499 BFGS: 28 16:06:46 -67.896236 0.0515 BFGS: 29 16:06:46 -67.896373 0.0516 BFGS: 30 16:06:46 -67.896577 0.0502 BFGS: 31 16:06:46 -67.897090 0.0448 BFGS: 32 16:06:46 -67.898024 0.0330 BFGS: 33 16:06:46 -67.899107 0.0271 BFGS: 34 16:06:46 -67.899959 0.0203 BFGS: 35 16:06:46 -67.900553 0.0109 BFGS: 36 16:06:46 -67.900792 0.0011 BFGS: 37 16:06:46 -67.900794 0.0004 BFGS: 38 16:06:46 -67.900795 0.0000 BFGS: 39 16:06:46 -67.900795 0.0000 BFGS: 40 16:06:46 -67.900795 0.0000 BFGS: 41 16:06:46 -67.900795 0.0000 BFGS: 42 16:06:46 -67.900795 0.0000 BFGS: 43 16:06:46 -67.900795 0.0000 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.