element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 15:13:46 -156.587643 1.583403 BFGS: 1 15:13:46 -156.763276 1.566619 BFGS: 2 15:13:46 -157.085160 1.529943 BFGS: 3 15:13:46 -157.350799 1.493572 BFGS: 4 15:13:46 -157.579544 1.457684 BFGS: 5 15:13:46 -157.783806 1.422340 BFGS: 6 15:13:46 -157.971693 1.387538 BFGS: 7 15:13:46 -158.148547 1.353244 BFGS: 8 15:13:46 -158.317900 1.319410 BFGS: 9 15:13:46 -158.482083 1.285982 BFGS: 10 15:13:46 -158.642638 1.252910 BFGS: 11 15:13:46 -158.800572 1.220148 BFGS: 12 15:13:46 -158.956535 1.187651 BFGS: 13 15:13:46 -159.110933 1.155384 BFGS: 14 15:13:46 -159.263999 1.123311 BFGS: 15 15:13:46 -159.415848 1.091404 BFGS: 16 15:13:46 -159.566508 1.059634 BFGS: 17 15:13:46 -159.715941 1.027979 BFGS: 18 15:13:46 -159.864065 0.996416 BFGS: 19 15:13:46 -160.010758 0.964924 BFGS: 20 15:13:46 -160.155874 0.933486 BFGS: 21 15:13:46 -160.299241 0.902083 BFGS: 22 15:13:46 -160.440672 0.870701 BFGS: 23 15:13:46 -160.579968 0.839322 BFGS: 24 15:13:46 -160.716916 0.807934 BFGS: 25 15:13:46 -160.851299 0.776522 BFGS: 26 15:13:46 -160.982892 0.745074 BFGS: 27 15:13:46 -161.111468 0.713576 BFGS: 28 15:13:46 -161.236797 0.682017 BFGS: 29 15:13:46 -161.358649 0.650386 BFGS: 30 15:13:46 -161.476792 0.618673 BFGS: 31 15:13:46 -161.590997 0.586865 BFGS: 32 15:13:47 -161.701038 0.554955 BFGS: 33 15:13:47 -161.806689 0.522933 BFGS: 34 15:13:47 -161.907727 0.490790 BFGS: 35 15:13:47 -162.003934 0.463653 BFGS: 36 15:13:47 -162.095092 0.440921 BFGS: 37 15:13:47 -162.180988 0.416946 BFGS: 38 15:13:47 -162.261409 0.391747 BFGS: 39 15:13:47 -162.336145 0.365334 BFGS: 40 15:13:47 -162.404988 0.337709 BFGS: 41 15:13:47 -162.467727 0.308864 BFGS: 42 15:13:47 -162.524153 0.278778 BFGS: 43 15:13:47 -162.574049 0.247415 BFGS: 44 15:13:47 -162.617197 0.214712 BFGS: 45 15:13:47 -162.653365 0.180573 BFGS: 46 15:13:47 -162.682306 0.144837 BFGS: 47 15:13:47 -162.703742 0.107226 BFGS: 48 15:13:47 -162.717340 0.067170 BFGS: 49 15:13:47 -162.722617 0.023061 BFGS: 50 15:13:47 -162.722785 0.017382 BFGS: 51 15:13:47 -162.723115 0.008131 BFGS: 52 15:13:47 -162.723231 0.003286 BFGS: 53 15:13:47 -162.723253 0.000776 BFGS: 54 15:13:47 -162.723254 0.000310 BFGS: 55 15:13:47 -162.723254 0.000204 BFGS: 56 15:13:47 -162.723254 0.000098 BFGS: 57 15:13:47 -162.723254 0.000038 BFGS: 58 15:13:47 -162.723254 0.000027 BFGS: 59 15:13:47 -162.723254 0.000012 BFGS: 60 15:13:47 -162.723254 0.000003 BFGS: 61 15:13:47 -162.723254 0.000000 BFGS: 62 15:13:47 -162.723254 0.000000 BFGS: 63 15:13:47 -162.723254 0.000000 Minimization converged after 63 steps. Maximum force component: 5.308914639715405e-09 eV/Angstrom Maximum stress component: 2.8168322874499136e-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'] basis = [[2.50000000e-01 1.58991073e-34 5.00000000e-01] [7.50000000e-01 2.78234378e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [2.75847810e-36 5.00000000e-01 2.50000000e-01] [5.46308178e-36 5.00000000e-01 7.50000000e-01] [6.83873752e-01 6.83873752e-01 6.83873752e-01] [3.16126248e-01 3.16126248e-01 6.83873752e-01] [3.16126248e-01 6.83873752e-01 3.16126248e-01] [6.83873752e-01 3.16126248e-01 3.16126248e-01] [1.83873752e-01 1.83873752e-01 8.16126248e-01] [8.16126248e-01 8.16126248e-01 8.16126248e-01] [1.83873752e-01 8.16126248e-01 1.83873752e-01] [8.16126248e-01 1.83873752e-01 1.83873752e-01] [3.16126248e-01 3.16126248e-01 3.16126248e-01] [6.83873752e-01 6.83873752e-01 3.16126248e-01] [6.83873752e-01 3.16126248e-01 6.83873752e-01] [3.16126248e-01 6.83873752e-01 6.83873752e-01] [8.16126248e-01 8.16126248e-01 1.83873752e-01] [1.83873752e-01 1.83873752e-01 1.83873752e-01] [8.16126248e-01 1.83873752e-01 8.16126248e-01] [1.83873752e-01 8.16126248e-01 8.16126248e-01] [1.11219943e-36 3.06436364e-01 1.18148533e-01] [1.49822910e-36 6.93563636e-01 1.18148533e-01] [0.00000000e+00 3.06436364e-01 8.81851467e-01] [0.00000000e+00 6.93563636e-01 8.81851467e-01] [1.18148533e-01 1.58991073e-34 3.06436364e-01] [1.18148533e-01 3.97477682e-34 6.93563636e-01] [8.81851467e-01 1.98738841e-34 3.06436364e-01] [8.81851467e-01 3.17982146e-34 6.93563636e-01] [3.06436364e-01 1.18148533e-01 0.00000000e+00] [6.93563636e-01 1.18148533e-01 9.93694206e-36] [3.06436364e-01 8.81851467e-01 0.00000000e+00] [6.93563636e-01 8.81851467e-01 0.00000000e+00] [8.06436364e-01 5.00000000e-01 3.81851467e-01] [1.93563636e-01 5.00000000e-01 3.81851467e-01] [8.06436364e-01 5.00000000e-01 6.18148533e-01] [1.93563636e-01 5.00000000e-01 6.18148533e-01] [5.00000000e-01 6.18148533e-01 1.93563636e-01] [5.00000000e-01 6.18148533e-01 8.06436364e-01] [5.00000000e-01 3.81851467e-01 1.93563636e-01] [5.00000000e-01 3.81851467e-01 8.06436364e-01] [6.18148533e-01 8.06436364e-01 5.00000000e-01] [6.18148533e-01 1.93563636e-01 5.00000000e-01] [3.81851467e-01 8.06436364e-01 5.00000000e-01] [3.81851467e-01 1.93563636e-01 5.00000000e-01]] cellpar = Cell([[9.690757646689232, 5.040382869547383e-32, 3.9058363397714507e-32], [1.5179250721989345e-31, 9.690757646689232, -5.666006669938492e-18], [1.1350199040376307e-32, -5.66600666993849e-18, 9.690757646689232]]) forces = [[-1.99079684e-32 -1.89125699e-31 1.19447810e-31] [-2.01088911e-63 -1.19447810e-31 -1.19447810e-31] [ 7.96318734e-32 1.16398207e-49 -1.99079684e-31] [-7.96318734e-32 -1.99079684e-32 7.96318734e-32] [-2.98619525e-31 7.96318734e-32 -4.65592828e-50] [-9.95398418e-32 -1.59263747e-31 9.31185656e-50] [ 5.30891464e-09 5.30891464e-09 5.30891464e-09] [-5.30891464e-09 -5.30891464e-09 5.30891464e-09] [-5.30891464e-09 5.30891464e-09 -5.30891464e-09] [ 5.30891464e-09 -5.30891464e-09 -5.30891464e-09] [ 5.30891464e-09 5.30891464e-09 -5.30891464e-09] [-5.30891464e-09 -5.30891464e-09 -5.30891464e-09] [ 5.30891464e-09 -5.30891464e-09 5.30891464e-09] [-5.30891464e-09 5.30891464e-09 5.30891464e-09] [-5.30891464e-09 -5.30891464e-09 -5.30891464e-09] [ 5.30891464e-09 5.30891464e-09 -5.30891464e-09] [ 5.30891464e-09 -5.30891464e-09 5.30891464e-09] [-5.30891464e-09 5.30891464e-09 5.30891464e-09] [-5.30891464e-09 -5.30891464e-09 5.30891464e-09] [ 5.30891464e-09 5.30891464e-09 5.30891464e-09] [-5.30891464e-09 5.30891464e-09 -5.30891464e-09] [ 5.30891464e-09 -5.30891464e-09 -5.30891464e-09] [-4.11765680e-41 -2.63211072e-09 4.42762117e-11] [ 5.97239051e-32 2.63211072e-09 4.42762117e-11] [ 2.11522163e-32 -2.63211072e-09 -4.42762117e-11] [-3.98159367e-32 2.63211072e-09 -4.42762117e-11] [ 4.42762117e-11 1.53894643e-27 -2.63211072e-09] [ 4.42762117e-11 -1.53899620e-27 2.63211072e-09] [-4.42762117e-11 1.53898624e-27 -2.63211072e-09] [-4.42762117e-11 -1.53898624e-27 2.63211072e-09] [-2.63211072e-09 4.42762117e-11 -2.59073897e-29] [ 2.63211072e-09 4.42762117e-11 -2.59272976e-29] [-2.63211072e-09 -4.42762117e-11 2.59272976e-29] [ 2.63211072e-09 -4.42762117e-11 2.58675737e-29] [-2.63211072e-09 2.58476657e-29 -4.42762117e-11] [ 2.63211072e-09 2.59272976e-29 -4.42762117e-11] [-2.63211072e-09 -2.58874817e-29 4.42762117e-11] [ 2.63211072e-09 -2.58476657e-29 4.42762117e-11] [ 3.98159367e-32 4.42762117e-11 2.63211072e-09] [-2.38930579e-42 4.42762117e-11 -2.63211072e-09] [ 2.38930579e-42 -4.42762117e-11 2.63211072e-09] [-3.98159367e-32 -4.42762117e-11 -2.63211072e-09] [ 4.42762117e-11 -2.63211072e-09 1.53894643e-27] [ 4.42762117e-11 2.63211072e-09 -1.53892652e-27] [-4.42762117e-11 -2.63211072e-09 1.53892652e-27] [-4.42762117e-11 2.63211072e-09 -1.53892652e-27]] stress = [ 2.81683229e-11 2.81683229e-11 2.81683229e-11 -6.30780015e-29 -8.75011449e-35 -7.78824588e-52] energy per atom = -3.5374620513198995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0