element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 15:56:57 -407.423864 0.881565 BFGS: 1 15:56:57 -407.713293 0.568388 BFGS: 2 15:56:57 -407.956263 0.322618 BFGS: 3 15:56:57 -408.013846 0.281399 BFGS: 4 15:56:57 -408.112630 0.168549 BFGS: 5 15:56:57 -408.128454 0.151764 BFGS: 6 15:56:57 -408.146695 0.140215 BFGS: 7 15:56:57 -408.156849 0.134385 BFGS: 8 15:56:57 -408.168461 0.131034 BFGS: 9 15:56:57 -408.181748 0.136421 BFGS: 10 15:56:57 -408.199185 0.134762 BFGS: 11 15:56:57 -408.212357 0.114255 BFGS: 12 15:56:57 -408.219287 0.078193 BFGS: 13 15:56:57 -408.222136 0.076932 BFGS: 14 15:56:57 -408.223578 0.077183 BFGS: 15 15:56:57 -408.224875 0.076733 BFGS: 16 15:56:58 -408.225655 0.075726 BFGS: 17 15:56:58 -408.226415 0.074071 BFGS: 18 15:56:58 -408.227273 0.071649 BFGS: 19 15:56:58 -408.228342 0.068068 BFGS: 20 15:56:58 -408.229660 0.063038 BFGS: 21 15:56:58 -408.231437 0.055400 BFGS: 22 15:56:58 -408.233764 0.046377 BFGS: 23 15:56:58 -408.236204 0.044625 BFGS: 24 15:56:58 -408.237939 0.030633 BFGS: 25 15:56:58 -408.238839 0.024502 BFGS: 26 15:56:58 -408.239325 0.025485 BFGS: 27 15:56:59 -408.239643 0.025844 BFGS: 28 15:56:59 -408.239823 0.025905 BFGS: 29 15:56:59 -408.239910 0.025830 BFGS: 30 15:56:59 -408.239969 0.025690 BFGS: 31 15:56:59 -408.240029 0.025462 BFGS: 32 15:56:59 -408.240092 0.025126 BFGS: 33 15:56:59 -408.240162 0.024649 BFGS: 34 15:56:59 -408.240249 0.023912 BFGS: 35 15:56:59 -408.240369 0.022681 BFGS: 36 15:57:00 -408.240524 0.020766 BFGS: 37 15:57:00 -408.240698 0.018259 BFGS: 38 15:57:00 -408.240878 0.015448 BFGS: 39 15:57:00 -408.241071 0.018956 BFGS: 40 15:57:00 -408.241291 0.020725 BFGS: 41 15:57:00 -408.241532 0.017418 BFGS: 42 15:57:00 -408.241758 0.011776 BFGS: 43 15:57:00 -408.241940 0.010837 BFGS: 44 15:57:00 -408.242064 0.010545 BFGS: 45 15:57:00 -408.242130 0.006882 BFGS: 46 15:57:00 -408.242153 0.004666 BFGS: 47 15:57:00 -408.242160 0.004883 BFGS: 48 15:57:01 -408.242163 0.004938 BFGS: 49 15:57:01 -408.242165 0.004894 BFGS: 50 15:57:01 -408.242168 0.004763 BFGS: 51 15:57:01 -408.242172 0.004694 BFGS: 52 15:57:01 -408.242183 0.004460 BFGS: 53 15:57:01 -408.242203 0.007022 BFGS: 54 15:57:02 -408.242236 0.008840 BFGS: 55 15:57:02 -408.242273 0.007584 BFGS: 56 15:57:02 -408.242293 0.003713 BFGS: 57 15:57:02 -408.242299 0.001232 BFGS: 58 15:57:02 -408.242300 0.000686 BFGS: 59 15:57:02 -408.242300 0.000363 BFGS: 60 15:57:02 -408.242300 0.000170 BFGS: 61 15:57:02 -408.242300 0.000056 BFGS: 62 15:57:02 -408.242300 0.000017 BFGS: 63 15:57:03 -408.242300 0.000006 BFGS: 64 15:57:03 -408.242300 0.000002 BFGS: 65 15:57:03 -408.242300 0.000001 BFGS: 66 15:57:03 -408.242300 0.000000 BFGS: 67 15:57:03 -408.242300 0.000000 BFGS: 68 15:57:03 -408.242300 0.000000 BFGS: 69 15:57:03 -408.242300 0.000000 Minimization converged after 69 steps. Maximum force component: 6.969341371371175e-09 eV/Angstrom Maximum stress component: 1.0789257967699266e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[2.11586678e-36 1.47555927e-01 2.50000000e-01] [0.00000000e+00 8.52444073e-01 7.50000000e-01] [5.00000000e-01 6.47555927e-01 2.50000000e-01] [5.00000000e-01 3.52444073e-01 7.50000000e-01] [3.94172004e-01 1.38122874e-16 0.00000000e+00] [6.05827996e-01 1.38122874e-16 5.00000000e-01] [8.94172004e-01 5.00000000e-01 0.00000000e+00] [1.05827996e-01 5.00000000e-01 5.00000000e-01] [6.05827996e-01 1.38122874e-16 1.87784075e-36] [3.94172004e-01 1.38122874e-16 5.00000000e-01] [1.05827996e-01 5.00000000e-01 2.60372501e-36] [8.94172004e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.51167542e-01 5.61771015e-01] [2.69232017e-36 2.48832458e-01 6.17710147e-02] [0.00000000e+00 7.51167542e-01 9.38228985e-01] [3.76719642e-37 2.48832458e-01 4.38228985e-01] [5.00000000e-01 2.51167542e-01 5.61771015e-01] [5.00000000e-01 7.48832458e-01 6.17710147e-02] [5.00000000e-01 2.51167542e-01 9.38228985e-01] [5.00000000e-01 7.48832458e-01 4.38228985e-01] [6.14080511e-37 5.77707097e-01 6.26678550e-01] [0.00000000e+00 4.22292903e-01 1.26678550e-01] [3.26304606e-37 5.77707097e-01 8.73321450e-01] [9.84077070e-37 4.22292903e-01 3.73321450e-01] [5.00000000e-01 7.77070974e-02 6.26678550e-01] [5.00000000e-01 9.22292903e-01 1.26678550e-01] [5.00000000e-01 7.77070974e-02 8.73321450e-01] [5.00000000e-01 9.22292903e-01 3.73321450e-01] [1.13295070e-01 4.53275030e-02 2.50000000e-01] [8.86704930e-01 9.54672497e-01 7.50000000e-01] [8.86704930e-01 4.53275030e-02 2.50000000e-01] [1.13295070e-01 9.54672497e-01 7.50000000e-01] [6.13295070e-01 5.45327503e-01 2.50000000e-01] [3.86704930e-01 4.54672497e-01 7.50000000e-01] [3.86704930e-01 5.45327503e-01 2.50000000e-01] [6.13295070e-01 4.54672497e-01 7.50000000e-01] [4.29976422e-01 3.72778586e-01 2.50000000e-01] [5.70023578e-01 6.27221414e-01 7.50000000e-01] [5.70023578e-01 3.72778586e-01 2.50000000e-01] [4.29976422e-01 6.27221414e-01 7.50000000e-01] [9.29976422e-01 8.72778586e-01 2.50000000e-01] [7.00235783e-02 1.27221414e-01 7.50000000e-01] [7.00235783e-02 8.72778586e-01 2.50000000e-01] [9.29976422e-01 1.27221414e-01 7.50000000e-01] [6.16591999e-01 2.89406038e-01 4.39581577e-01] [3.83408001e-01 7.10593962e-01 9.39581577e-01] [3.83408001e-01 2.89406038e-01 6.04184233e-02] [6.16591999e-01 7.10593962e-01 5.60418423e-01] [1.16591999e-01 7.89406038e-01 4.39581577e-01] [8.83408001e-01 2.10593962e-01 9.39581577e-01] [8.83408001e-01 7.89406038e-01 6.04184233e-02] [1.16591999e-01 2.10593962e-01 5.60418423e-01] [3.83408001e-01 7.10593962e-01 5.60418423e-01] [6.16591999e-01 2.89406038e-01 6.04184233e-02] [6.16591999e-01 7.10593962e-01 9.39581577e-01] [3.83408001e-01 2.89406038e-01 4.39581577e-01] [8.83408001e-01 2.10593962e-01 5.60418423e-01] [1.16591999e-01 7.89406038e-01 6.04184233e-02] [1.16591999e-01 2.10593962e-01 9.39581577e-01] [8.83408001e-01 7.89406038e-01 4.39581577e-01] [6.80049303e-01 1.27079530e-01 3.73678717e-01] [3.19950697e-01 8.72920470e-01 8.73678717e-01] [3.19950697e-01 1.27079530e-01 1.26321283e-01] [6.80049303e-01 8.72920470e-01 6.26321283e-01] [1.80049303e-01 6.27079530e-01 3.73678717e-01] [8.19950697e-01 3.72920470e-01 8.73678717e-01] [8.19950697e-01 6.27079530e-01 1.26321283e-01] [1.80049303e-01 3.72920470e-01 6.26321283e-01] [3.19950697e-01 8.72920470e-01 6.26321283e-01] [6.80049303e-01 1.27079530e-01 1.26321283e-01] [6.80049303e-01 8.72920470e-01 8.73678717e-01] [3.19950697e-01 1.27079530e-01 3.73678717e-01] [8.19950697e-01 3.72920470e-01 6.26321283e-01] [1.80049303e-01 6.27079530e-01 1.26321283e-01] [1.80049303e-01 3.72920470e-01 8.73678717e-01] [8.19950697e-01 6.27079530e-01 3.73678717e-01] [8.11785749e-01 8.05614871e-02 4.39803745e-01] [1.88214251e-01 9.19438513e-01 9.39803745e-01] [1.88214251e-01 8.05614871e-02 6.01962554e-02] [8.11785749e-01 9.19438513e-01 5.60196255e-01] [3.11785749e-01 5.80561487e-01 4.39803745e-01] [6.88214251e-01 4.19438513e-01 9.39803745e-01] [6.88214251e-01 5.80561487e-01 6.01962554e-02] [3.11785749e-01 4.19438513e-01 5.60196255e-01] [1.88214251e-01 9.19438513e-01 5.60196255e-01] [8.11785749e-01 8.05614871e-02 6.01962554e-02] [8.11785749e-01 9.19438513e-01 9.39803745e-01] [1.88214251e-01 8.05614871e-02 4.39803745e-01] [6.88214251e-01 4.19438513e-01 5.60196255e-01] [3.11785749e-01 5.80561487e-01 6.01962554e-02] [3.11785749e-01 4.19438513e-01 9.39803745e-01] [6.88214251e-01 5.80561487e-01 4.39803745e-01]] cellpar = Cell([[16.868900637779735, 4.7209208607694555e-37, 0.0], [7.908120441198665e-37, 12.860505799705091, 0.0], [0.0, 0.0, 10.06227064747804]]) forces = [[ 1.14006750e-46 1.85402395e-09 0.00000000e+00] [-1.14006750e-46 -1.85402395e-09 0.00000000e+00] [ 1.14006750e-46 1.85402395e-09 0.00000000e+00] [-1.14006750e-46 -1.85402395e-09 0.00000000e+00] [-3.80437482e-09 -1.06469016e-46 0.00000000e+00] [ 3.80437482e-09 -6.34071890e-31 0.00000000e+00] [-3.80437482e-09 -1.06469016e-46 0.00000000e+00] [ 3.80437482e-09 1.06469016e-46 0.00000000e+00] [ 3.80437482e-09 1.06469016e-46 0.00000000e+00] [-3.80437482e-09 6.34071890e-31 -2.48054123e-31] [ 3.80437482e-09 1.06469016e-46 0.00000000e+00] [-3.80437482e-09 1.26814378e-30 0.00000000e+00] [-4.15850507e-31 6.67353529e-10 -1.69780104e-09] [ 8.31701014e-31 -6.67353529e-10 -1.69780104e-09] [ 4.10365826e-47 6.67353529e-10 1.69780104e-09] [-4.15850507e-31 -6.67353529e-10 1.69780104e-09] [-4.15850507e-31 6.67353529e-10 -1.69780104e-09] [ 8.31701014e-31 -6.67353529e-10 -1.69780104e-09] [ 4.10365826e-47 6.67353529e-10 1.69780104e-09] [-4.15850507e-31 -6.67353529e-10 1.69780104e-09] [ 1.12699395e-46 1.83276321e-09 6.96934137e-09] [-1.12699395e-46 -1.83276321e-09 6.96934137e-09] [ 1.12699395e-46 1.83276321e-09 -6.96934137e-09] [-1.12699395e-46 -1.83276321e-09 -6.96934137e-09] [-1.29953283e-32 1.83276321e-09 6.96934137e-09] [-1.12699395e-46 -1.83276321e-09 6.96934137e-09] [ 1.12699395e-46 1.83276321e-09 -6.96934137e-09] [-1.12699395e-46 -1.83276321e-09 -6.96934137e-09] [ 1.89144612e-09 1.27612937e-09 -4.96108246e-31] [-1.89144612e-09 -1.27612937e-09 4.96108246e-31] [-1.89144612e-09 1.27612937e-09 -7.44162369e-31] [ 1.89144612e-09 -1.27612937e-09 -2.48054123e-31] [ 1.89144612e-09 1.27612937e-09 2.48054123e-31] [-1.89144612e-09 -1.27612937e-09 -2.48054123e-31] [-1.89144612e-09 1.27612937e-09 -4.96108246e-31] [ 1.89144612e-09 -1.27612937e-09 -4.96108246e-31] [ 1.06073420e-09 -1.07801201e-09 -9.92216491e-31] [-1.06073420e-09 1.07801201e-09 -4.96108246e-31] [-1.06073420e-09 -1.07801201e-09 1.98443298e-30] [ 1.06073420e-09 1.07801201e-09 -4.96108246e-31] [ 1.06073420e-09 -1.07801201e-09 9.92216491e-31] [-1.06073420e-09 1.07801201e-09 -9.92216491e-31] [-1.06073420e-09 -1.07801201e-09 1.98443298e-30] [ 1.06073420e-09 1.07801201e-09 -1.48832474e-30] [-3.88384457e-10 5.78598297e-10 1.70026046e-10] [ 3.88384457e-10 -5.78598297e-10 1.70026046e-10] [ 3.88384457e-10 5.78598297e-10 -1.70026046e-10] [-3.88384457e-10 -5.78598297e-10 -1.70026046e-10] [-3.88384457e-10 5.78598297e-10 1.70026046e-10] [ 3.88384457e-10 -5.78598297e-10 1.70026046e-10] [ 3.88384457e-10 5.78598297e-10 -1.70026046e-10] [-3.88384457e-10 -5.78598297e-10 -1.70026046e-10] [ 3.88384457e-10 -5.78598297e-10 -1.70026046e-10] [-3.88384457e-10 5.78598297e-10 -1.70026046e-10] [-3.88384457e-10 -5.78598297e-10 1.70026046e-10] [ 3.88384457e-10 5.78598297e-10 1.70026046e-10] [ 3.88384457e-10 -5.78598297e-10 -1.70026046e-10] [-3.88384457e-10 5.78598297e-10 -1.70026046e-10] [-3.88384457e-10 -5.78598297e-10 1.70026046e-10] [ 3.88384457e-10 5.78598297e-10 1.70026046e-10] [-4.65485919e-10 -7.71707470e-10 -7.80453770e-10] [ 4.65485919e-10 7.71707470e-10 -7.80453770e-10] [ 4.65485919e-10 -7.71707470e-10 7.80453770e-10] [-4.65485919e-10 7.71707470e-10 7.80453770e-10] [-4.65485919e-10 -7.71707470e-10 -7.80453770e-10] [ 4.65485919e-10 7.71707470e-10 -7.80453770e-10] [ 4.65485919e-10 -7.71707470e-10 7.80453770e-10] [-4.65485919e-10 7.71707470e-10 7.80453770e-10] [ 4.65485919e-10 7.71707470e-10 7.80453770e-10] [-4.65485919e-10 -7.71707470e-10 7.80453770e-10] [-4.65485919e-10 7.71707470e-10 -7.80453770e-10] [ 4.65485919e-10 -7.71707470e-10 -7.80453770e-10] [ 4.65485919e-10 7.71707470e-10 7.80453770e-10] [-4.65485919e-10 -7.71707470e-10 7.80453770e-10] [-4.65485919e-10 7.71707470e-10 -7.80453770e-10] [ 4.65485919e-10 -7.71707470e-10 -7.80453770e-10] [ 2.18448886e-10 -1.01976357e-09 2.63485220e-10] [-2.18448886e-10 1.01976357e-09 2.63485220e-10] [-2.18448886e-10 -1.01976357e-09 -2.63485220e-10] [ 2.18448886e-10 1.01976357e-09 -2.63485220e-10] [ 2.18448886e-10 -1.01976357e-09 2.63485220e-10] [-2.18448886e-10 1.01976357e-09 2.63485220e-10] [-2.18448886e-10 -1.01976357e-09 -2.63485220e-10] [ 2.18448886e-10 1.01976357e-09 -2.63485220e-10] [-2.18448886e-10 1.01976357e-09 -2.63485220e-10] [ 2.18448886e-10 -1.01976357e-09 -2.63485220e-10] [ 2.18448886e-10 1.01976357e-09 2.63485220e-10] [-2.18448886e-10 -1.01976357e-09 2.63485220e-10] [-2.18448886e-10 1.01976357e-09 -2.63485220e-10] [ 2.18448886e-10 -1.01976357e-09 -2.63485220e-10] [ 2.18448886e-10 1.01976357e-09 2.63485220e-10] [-2.18448886e-10 -1.01976357e-09 2.63485220e-10]] stress = [-1.07892580e-11 -2.91385134e-12 -7.00307332e-12 0.00000000e+00 0.00000000e+00 -5.68166508e-35] energy per atom = -4.437416305403138 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0