element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: SW_LeeHwang_2012GGA_Si__MO_040570764911_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:52:04 -21.213470 10.1804 BFGS: 1 16:52:04 -22.551876 9.7550 BFGS: 2 16:52:04 -23.882221 9.3322 BFGS: 3 16:52:04 -25.194046 8.9094 BFGS: 4 16:52:04 -26.473515 8.4840 BFGS: 5 16:52:04 -27.704241 8.0538 BFGS: 6 16:52:04 -28.869174 7.6168 BFGS: 7 16:52:04 -29.953162 7.1723 BFGS: 8 16:52:04 -30.945326 6.7206 BFGS: 9 16:52:04 -31.840353 6.2633 BFGS: 10 16:52:04 -32.638390 5.8033 BFGS: 11 16:52:04 -33.343874 5.3443 BFGS: 12 16:52:04 -33.963939 4.8901 BFGS: 13 16:52:04 -34.506925 4.4443 BFGS: 14 16:52:04 -34.981281 4.0101 BFGS: 15 16:52:04 -35.394883 3.5901 BFGS: 16 16:52:04 -35.754716 3.1860 BFGS: 17 16:52:04 -36.066783 2.7993 BFGS: 18 16:52:04 -36.336157 2.4308 BFGS: 19 16:52:04 -36.567093 2.0952 BFGS: 20 16:52:04 -36.763170 1.7916 BFGS: 21 16:52:04 -36.927416 1.5019 BFGS: 22 16:52:04 -37.062429 1.2256 BFGS: 23 16:52:04 -37.170466 0.9625 BFGS: 24 16:52:05 -37.253417 0.7126 BFGS: 25 16:52:05 -37.312766 0.4778 BFGS: 26 16:52:05 -37.350851 0.2579 BFGS: 27 16:52:05 -37.370147 0.3055 BFGS: 28 16:52:05 -37.375085 0.3042 BFGS: 29 16:52:05 -37.379850 0.2753 BFGS: 30 16:52:05 -37.384438 0.2174 BFGS: 31 16:52:05 -37.386893 0.1702 BFGS: 32 16:52:05 -37.388766 0.1355 BFGS: 33 16:52:05 -37.391596 0.1001 BFGS: 34 16:52:05 -37.395877 0.1223 BFGS: 35 16:52:05 -37.399809 0.0970 BFGS: 36 16:52:05 -37.401632 0.0359 BFGS: 37 16:52:05 -37.401831 0.0088 BFGS: 38 16:52:05 -37.401835 0.0070 BFGS: 39 16:52:05 -37.401837 0.0074 BFGS: 40 16:52:05 -37.401845 0.0081 BFGS: 41 16:52:05 -37.401860 0.0083 BFGS: 42 16:52:05 -37.401886 0.0078 BFGS: 43 16:52:05 -37.401911 0.0058 BFGS: 44 16:52:05 -37.401923 0.0033 BFGS: 45 16:52:05 -37.401926 0.0015 BFGS: 46 16:52:05 -37.401926 0.0006 BFGS: 47 16:52:05 -37.401927 0.0002 BFGS: 48 16:52:05 -37.401927 0.0000 BFGS: 49 16:52:05 -37.401927 0.0000 BFGS: 50 16:52:05 -37.401927 0.0000 BFGS: 51 16:52:05 -37.401927 0.0000 BFGS: 52 16:52:05 -37.401927 0.0000 Minimization converged after 52 steps. Maximum force component: 6.907606236138121e-10 eV/Angstrom Maximum stress component: 3.8753289086349365e-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'] basis = [[3.72622465e-36 2.96984349e-01 2.47119513e-32] [3.27668877e-37 7.03015651e-01 5.93086830e-32] [3.14023094e-36 7.96984349e-01 5.00000000e-01] [0.00000000e+00 2.03015651e-01 5.00000000e-01] [5.00000000e-01 2.96984349e-01 5.00000000e-01] [5.00000000e-01 7.03015651e-01 5.00000000e-01] [5.00000000e-01 7.96984349e-01 1.97695610e-32] [5.00000000e-01 2.03015651e-01 0.00000000e+00] [2.10552790e-01 1.00000000e+00 9.20589195e-37] [7.89447210e-01 1.00000000e+00 0.00000000e+00] [2.10552790e-01 5.00000000e-01 5.00000000e-01] [7.89447210e-01 5.00000000e-01 5.00000000e-01] [7.10552790e-01 1.00000000e+00 5.00000000e-01] [2.89447210e-01 1.00000000e+00 5.00000000e-01] [7.10552790e-01 5.00000000e-01 0.00000000e+00] [2.89447210e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.822273677315679, 5.78076510006753e-53, 7.56580370713521e-37], [-6.828957705211055e-53, 10.08066517634603, 7.408542581646825e-16], [-9.170934706012252e-37, 3.9072385080457675e-16, 4.98785041911257]]) forces = [[ 4.48531649e-33 2.79041864e-10 2.05075111e-26] [-4.48531649e-33 -2.79041864e-10 -2.05075111e-26] [ 4.48531649e-33 2.79041864e-10 2.05075111e-26] [ 1.89031681e-63 -2.79041864e-10 -2.05075111e-26] [ 4.48531649e-33 2.79041864e-10 2.05075111e-26] [-2.24265824e-33 -2.79041864e-10 -2.05075072e-26] [ 4.48531649e-33 2.79041864e-10 2.05075101e-26] [-2.24265824e-33 -2.79041864e-10 -2.05075111e-26] [ 6.90760624e-10 7.52506764e-49 9.60625048e-33] [-6.90760624e-10 -2.25752029e-49 -2.88187514e-33] [ 6.90760624e-10 6.02005411e-49 7.68500038e-33] [-6.90760624e-10 -6.85836003e-63 -8.97614845e-47] [ 6.90760624e-10 3.01002706e-49 3.84250019e-33] [-6.90760624e-10 -3.01002706e-49 -3.84250019e-33] [ 6.90760624e-10 6.85836003e-63 8.97614845e-47] [-6.90760624e-10 -6.02005411e-49 -7.68500038e-33]] stress = [ 2.05249853e-11 1.45917177e-11 3.87532891e-11 -5.43703506e-27 -1.45554580e-48 -7.73222441e-65] energy per atom = -2.3376204083517393 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0