element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: SW_LeeHwang_2012LDA_Si__MO_517338295712_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:45:26 -200.594764 0.399781 BFGS: 1 15:45:26 -200.619478 0.396038 BFGS: 2 15:45:26 -200.723765 0.363717 BFGS: 3 15:45:27 -200.737888 0.355533 BFGS: 4 15:45:27 -200.777746 0.332273 BFGS: 5 15:45:27 -200.810970 0.311661 BFGS: 6 15:45:27 -200.842423 0.293074 BFGS: 7 15:45:27 -200.874153 0.275461 BFGS: 8 15:45:28 -200.906825 0.261578 BFGS: 9 15:45:29 -200.940303 0.270879 BFGS: 10 15:45:30 -200.974113 0.269793 BFGS: 11 15:45:31 -201.007670 0.261343 BFGS: 12 15:45:31 -201.040367 0.247455 BFGS: 13 15:45:32 -201.071640 0.229458 BFGS: 14 15:45:32 -201.101002 0.208334 BFGS: 15 15:45:33 -201.128067 0.184869 BFGS: 16 15:45:34 -201.152556 0.161238 BFGS: 17 15:45:34 -201.174295 0.151894 BFGS: 18 15:45:35 -201.193206 0.141321 BFGS: 19 15:45:35 -201.209306 0.129422 BFGS: 20 15:45:36 -201.222719 0.115834 BFGS: 21 15:45:36 -201.233714 0.099665 BFGS: 22 15:45:37 -201.242844 0.078615 BFGS: 23 15:45:37 -201.249865 0.069052 BFGS: 24 15:45:37 -201.256093 0.061025 BFGS: 25 15:45:38 -201.260386 0.042422 BFGS: 26 15:45:38 -201.261427 0.025025 BFGS: 27 15:45:38 -201.261681 0.013408 BFGS: 28 15:45:39 -201.261836 0.011413 BFGS: 29 15:45:39 -201.261950 0.008012 BFGS: 30 15:45:40 -201.261999 0.006938 BFGS: 31 15:45:40 -201.262027 0.006422 BFGS: 32 15:45:40 -201.262050 0.006496 BFGS: 33 15:45:41 -201.262063 0.005967 BFGS: 34 15:45:41 -201.262067 0.005475 BFGS: 35 15:45:41 -201.262069 0.005274 BFGS: 36 15:45:42 -201.262071 0.005145 BFGS: 37 15:45:43 -201.262075 0.005060 BFGS: 38 15:45:43 -201.262081 0.005016 BFGS: 39 15:45:44 -201.262091 0.005559 BFGS: 40 15:45:44 -201.262108 0.007004 BFGS: 41 15:45:44 -201.262137 0.007298 BFGS: 42 15:45:44 -201.262172 0.005503 BFGS: 43 15:45:45 -201.262200 0.004024 BFGS: 44 15:45:45 -201.262212 0.001850 BFGS: 45 15:45:45 -201.262215 0.000971 BFGS: 46 15:45:45 -201.262216 0.000430 BFGS: 47 15:45:46 -201.262216 0.000285 BFGS: 48 15:45:46 -201.262216 0.000226 BFGS: 49 15:45:46 -201.262216 0.000185 BFGS: 50 15:45:46 -201.262216 0.000131 BFGS: 51 15:45:47 -201.262216 0.000119 BFGS: 52 15:45:48 -201.262216 0.000087 BFGS: 53 15:45:48 -201.262216 0.000051 BFGS: 54 15:45:48 -201.262216 0.000021 BFGS: 55 15:45:49 -201.262216 0.000015 BFGS: 56 15:45:49 -201.262216 0.000010 BFGS: 57 15:45:50 -201.262216 0.000005 BFGS: 58 15:45:50 -201.262216 0.000001 BFGS: 59 15:45:50 -201.262216 0.000000 BFGS: 60 15:45:51 -201.262216 0.000000 BFGS: 61 15:45:51 -201.262216 0.000000 BFGS: 62 15:45:51 -201.262216 0.000000 BFGS: 63 15:45:51 -201.262216 0.000000 BFGS: 64 15:45:52 -201.262216 0.000000 BFGS: 65 15:45:52 -201.262216 0.000000 BFGS: 66 15:45:52 -201.262216 0.000000 Minimization converged after 66 steps. Maximum force component: 8.147850392645206e-09 eV/Angstrom Maximum stress component: 1.9767548411197996e-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'] basis = [[0.00000000e+00 1.18173640e-34 3.17745888e-01] [5.07483396e-35 1.41722869e-35 8.17745888e-01] [0.00000000e+00 0.00000000e+00 6.82254112e-01] [0.00000000e+00 1.64979358e-35 1.82254112e-01] [3.33333333e-01 6.66666667e-01 3.19408218e-01] [6.66666667e-01 3.33333333e-01 8.19408218e-01] [6.66666667e-01 3.33333333e-01 6.80591782e-01] [3.33333333e-01 6.66666667e-01 1.80591782e-01] [5.33858541e-01 6.77170825e-02 2.50000000e-01] [9.32282918e-01 4.66141459e-01 2.50000000e-01] [5.33858541e-01 4.66141459e-01 2.50000000e-01] [4.66141459e-01 9.32282918e-01 7.50000000e-01] [6.77170825e-02 5.33858541e-01 7.50000000e-01] [4.66141459e-01 5.33858541e-01 7.50000000e-01] [7.97964104e-01 5.95928209e-01 2.50000000e-01] [4.04071791e-01 2.02035896e-01 2.50000000e-01] [7.97964104e-01 2.02035896e-01 2.50000000e-01] [2.02035896e-01 4.04071791e-01 7.50000000e-01] [5.95928209e-01 7.97964104e-01 7.50000000e-01] [2.02035896e-01 7.97964104e-01 7.50000000e-01] [5.42568211e-01 8.51364224e-02 6.35308870e-01] [9.14863578e-01 4.57431789e-01 6.35308870e-01] [5.42568211e-01 4.57431789e-01 6.35308870e-01] [4.57431789e-01 9.14863578e-01 1.35308870e-01] [8.51364224e-02 5.42568211e-01 1.35308870e-01] [4.57431789e-01 5.42568211e-01 1.35308870e-01] [8.51364224e-02 5.42568211e-01 3.64691130e-01] [4.57431789e-01 9.14863578e-01 3.64691130e-01] [4.57431789e-01 5.42568211e-01 3.64691130e-01] [9.14863578e-01 4.57431789e-01 8.64691130e-01] [5.42568211e-01 8.51364224e-02 8.64691130e-01] [5.42568211e-01 4.57431789e-01 8.64691130e-01] [8.77009874e-01 7.54019747e-01 1.39393271e-01] [2.45980253e-01 1.22990126e-01 1.39393271e-01] [8.77009874e-01 1.22990126e-01 1.39393271e-01] [1.22990126e-01 2.45980253e-01 6.39393271e-01] [7.54019747e-01 8.77009874e-01 6.39393271e-01] [1.22990126e-01 8.77009874e-01 6.39393271e-01] [7.54019747e-01 8.77009874e-01 8.60606729e-01] [1.22990126e-01 2.45980253e-01 8.60606729e-01] [1.22990126e-01 8.77009874e-01 8.60606729e-01] [2.45980253e-01 1.22990126e-01 3.60606729e-01] [8.77009874e-01 7.54019747e-01 3.60606729e-01] [8.77009874e-01 1.22990126e-01 3.60606729e-01] [2.79546431e-01 9.50560299e-01 6.49985216e-02] [4.94397013e-02 3.28986132e-01 6.49985216e-02] [6.71013868e-01 7.20453569e-01 6.49985216e-02] [7.20453569e-01 4.94397013e-02 5.64998522e-01] [9.50560299e-01 6.71013868e-01 5.64998522e-01] [3.28986132e-01 2.79546431e-01 5.64998522e-01] [9.50560299e-01 2.79546431e-01 9.35001478e-01] [3.28986132e-01 4.94397013e-02 9.35001478e-01] [7.20453569e-01 6.71013868e-01 9.35001478e-01] [4.94397013e-02 7.20453569e-01 4.35001478e-01] [6.71013868e-01 9.50560299e-01 4.35001478e-01] [2.79546431e-01 3.28986132e-01 4.35001478e-01] [7.20453569e-01 4.94397013e-02 9.35001478e-01] [9.50560299e-01 6.71013868e-01 9.35001478e-01] [3.28986132e-01 2.79546431e-01 9.35001478e-01] [2.79546431e-01 9.50560299e-01 4.35001478e-01] [4.94397013e-02 3.28986132e-01 4.35001478e-01] [6.71013868e-01 7.20453569e-01 4.35001478e-01] [4.94397013e-02 7.20453569e-01 6.49985216e-02] [6.71013868e-01 9.50560299e-01 6.49985216e-02] [2.79546431e-01 3.28986132e-01 6.49985216e-02] [9.50560299e-01 2.79546431e-01 5.64998522e-01] [3.28986132e-01 4.94397013e-02 5.64998522e-01] [7.20453569e-01 6.71013868e-01 5.64998522e-01]] cellpar = Cell([[10.255410994924796, 1.9539177823635997e-17, 3.322284736022494e-38], [-5.127705497462398, 8.881446447855108, -1.97587609829575e-38], [2.684130495558624e-36, 6.726486445583947e-36, 16.798356385428455]]) forces = [[-6.74174400e-31 2.91926079e-31 1.48506983e-09] [ 1.01126160e-30 -5.83852157e-31 1.48506983e-09] [ 1.34834880e-30 -1.16770431e-30 -1.48506983e-09] [-5.47766700e-31 7.29815196e-32 -1.48506983e-09] [ 1.34834880e-30 -1.16770431e-30 8.14785039e-09] [-7.16310300e-31 7.29815196e-32 8.14785039e-09] [-1.43262060e-30 1.31366735e-30 -8.14785039e-09] [ 8.42718000e-31 -2.91926079e-31 -8.14785039e-09] [ 4.08087891e-26 1.53803448e-09 -5.45036591e-49] [-1.33197693e-09 -7.69017241e-10 -6.90185762e-31] [ 1.33197693e-09 -7.69017241e-10 2.76074305e-31] [-1.73356870e-25 -1.53803448e-09 5.52148609e-31] [ 1.33197693e-09 7.69017241e-10 8.28222914e-31] [-1.33197693e-09 7.69017241e-10 -2.76074305e-31] [ 2.53142228e-25 -1.45269170e-09 -8.28222914e-31] [ 1.25806792e-09 7.26345852e-10 2.76074305e-31] [-1.25806792e-09 7.26345852e-10 -5.52148609e-31] [-4.63470748e-26 1.45269170e-09 8.28222914e-31] [-1.25806792e-09 -7.26345852e-10 -2.76074305e-31] [ 1.25806792e-09 -7.26345852e-10 5.52148609e-31] [-6.01810182e-25 2.08787871e-09 1.28665054e-09] [-1.80815601e-09 -1.04393936e-09 1.28665054e-09] [ 1.80815601e-09 -1.04393936e-09 1.28665054e-09] [ 7.16178597e-26 -2.08787871e-09 1.28665054e-09] [ 1.80815601e-09 1.04393936e-09 1.28665054e-09] [-1.80815601e-09 1.04393936e-09 1.28665054e-09] [ 1.80815601e-09 1.04393936e-09 -1.28665054e-09] [ 7.16178597e-26 -2.08787871e-09 -1.28665054e-09] [-1.80815601e-09 1.04393936e-09 -1.28665054e-09] [-1.80815601e-09 -1.04393936e-09 -1.28665054e-09] [-3.36714021e-25 2.08787871e-09 -1.28665054e-09] [ 1.80815601e-09 -1.04393936e-09 -1.28665054e-09] [-1.82044930e-26 8.11178558e-10 -6.53925964e-10] [-7.02501238e-10 -4.05589279e-10 -6.53925964e-10] [ 7.02501238e-10 -4.05589279e-10 -6.53925964e-10] [ 1.82044930e-26 -8.11178558e-10 -6.53925964e-10] [ 7.02501238e-10 4.05589279e-10 -6.53925964e-10] [-7.02501238e-10 4.05589279e-10 -6.53925964e-10] [ 7.02501238e-10 4.05589279e-10 6.53925964e-10] [-1.09460108e-26 -8.11178558e-10 6.53925964e-10] [-7.02501238e-10 4.05589279e-10 6.53925964e-10] [-7.02501238e-10 -4.05589279e-10 6.53925964e-10] [-1.82044930e-26 8.11178558e-10 6.53925964e-10] [ 7.02501238e-10 -4.05589279e-10 6.53925964e-10] [-3.63800552e-10 1.84906014e-10 -7.83986657e-11] [ 2.17669708e-11 -4.07513527e-10 -7.83986657e-11] [ 3.42033581e-10 2.22607513e-10 -7.83986657e-11] [ 3.63800552e-10 -1.84906014e-10 -7.83986657e-11] [-2.17669708e-11 4.07513527e-10 -7.83986657e-11] [-3.42033581e-10 -2.22607513e-10 -7.83986657e-11] [ 3.42033581e-10 -2.22607513e-10 7.83986657e-11] [-3.63800552e-10 -1.84906014e-10 7.83986657e-11] [ 2.17669708e-11 4.07513527e-10 7.83986657e-11] [-3.42033581e-10 2.22607513e-10 7.83986657e-11] [ 3.63800552e-10 1.84906014e-10 7.83986657e-11] [-2.17669708e-11 -4.07513527e-10 7.83986657e-11] [ 3.63800552e-10 -1.84906014e-10 7.83986657e-11] [-2.17669708e-11 4.07513527e-10 7.83986657e-11] [-3.42033581e-10 -2.22607513e-10 7.83986657e-11] [-3.63800552e-10 1.84906014e-10 7.83986657e-11] [ 2.17669708e-11 -4.07513527e-10 7.83986657e-11] [ 3.42033581e-10 2.22607513e-10 7.83986657e-11] [-3.42033581e-10 2.22607513e-10 -7.83986657e-11] [ 3.63800552e-10 1.84906014e-10 -7.83986657e-11] [-2.17669708e-11 -4.07513527e-10 -7.83986657e-11] [ 3.42033581e-10 -2.22607513e-10 -7.83986657e-11] [-3.63800552e-10 -1.84906014e-10 -7.83986657e-11] [ 2.17669708e-11 4.07513527e-10 -7.83986657e-11]] stress = [ 1.34322944e-11 1.34322944e-11 -1.97675484e-11 -1.43202980e-33 7.84304564e-48 -3.82604095e-27] energy per atom = -2.959738477053501 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0