element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 01:05:49 -252.737130 0.931123 BFGS: 1 01:05:49 -252.889611 0.657965 BFGS: 2 01:05:49 -253.087618 0.375538 BFGS: 3 01:05:49 -253.110841 0.370258 BFGS: 4 01:05:50 -253.156066 0.353299 BFGS: 5 01:05:50 -253.176558 0.340648 BFGS: 6 01:05:50 -253.195483 0.325244 BFGS: 7 01:05:50 -253.214898 0.305800 BFGS: 8 01:05:50 -253.238373 0.277097 BFGS: 9 01:05:50 -253.262550 0.244440 BFGS: 10 01:05:50 -253.286417 0.213732 BFGS: 11 01:05:50 -253.309094 0.193012 BFGS: 12 01:05:50 -253.328710 0.155889 BFGS: 13 01:05:50 -253.344636 0.139874 BFGS: 14 01:05:50 -253.358758 0.163056 BFGS: 15 01:05:51 -253.373797 0.188907 BFGS: 16 01:05:51 -253.390305 0.181485 BFGS: 17 01:05:51 -253.404620 0.124827 BFGS: 18 01:05:51 -253.410081 0.080975 BFGS: 19 01:05:51 -253.413945 0.078588 BFGS: 20 01:05:51 -253.417167 0.086523 BFGS: 21 01:05:51 -253.421080 0.079053 BFGS: 22 01:05:51 -253.423725 0.067407 BFGS: 23 01:05:51 -253.424806 0.058220 BFGS: 24 01:05:51 -253.425149 0.059261 BFGS: 25 01:05:51 -253.425365 0.059065 BFGS: 26 01:05:52 -253.425573 0.057731 BFGS: 27 01:05:52 -253.425814 0.055286 BFGS: 28 01:05:52 -253.426168 0.051322 BFGS: 29 01:05:52 -253.426745 0.045066 BFGS: 30 01:05:52 -253.427617 0.054796 BFGS: 31 01:05:52 -253.428692 0.082484 BFGS: 32 01:05:52 -253.429737 0.082894 BFGS: 33 01:05:52 -253.430591 0.055545 BFGS: 34 01:05:52 -253.431210 0.029751 BFGS: 35 01:05:53 -253.431583 0.029699 BFGS: 36 01:05:53 -253.431760 0.021484 BFGS: 37 01:05:53 -253.431847 0.014321 BFGS: 38 01:05:53 -253.431920 0.013969 BFGS: 39 01:05:53 -253.432004 0.019003 BFGS: 40 01:05:53 -253.432083 0.020879 BFGS: 41 01:05:53 -253.432135 0.014431 BFGS: 42 01:05:53 -253.432160 0.006114 BFGS: 43 01:05:53 -253.432173 0.005947 BFGS: 44 01:05:53 -253.432181 0.004431 BFGS: 45 01:05:53 -253.432184 0.001744 BFGS: 46 01:05:53 -253.432185 0.000725 BFGS: 47 01:05:54 -253.432185 0.000552 BFGS: 48 01:05:54 -253.432186 0.000362 BFGS: 49 01:05:54 -253.432186 0.000138 BFGS: 50 01:05:54 -253.432186 0.000215 BFGS: 51 01:05:54 -253.432186 0.000207 BFGS: 52 01:05:54 -253.432186 0.000118 BFGS: 53 01:05:54 -253.432186 0.000038 BFGS: 54 01:05:54 -253.432186 0.000028 BFGS: 55 01:05:54 -253.432186 0.000024 BFGS: 56 01:05:54 -253.432186 0.000011 BFGS: 57 01:05:55 -253.432186 0.000005 BFGS: 58 01:05:55 -253.432186 0.000002 BFGS: 59 01:05:55 -253.432186 0.000001 BFGS: 60 01:05:55 -253.432186 0.000001 BFGS: 61 01:05:55 -253.432186 0.000000 BFGS: 62 01:05:55 -253.432186 0.000000 BFGS: 63 01:05:55 -253.432186 0.000000 BFGS: 64 01:05:55 -253.432186 0.000000 BFGS: 65 01:05:55 -253.432186 0.000000 BFGS: 66 01:05:55 -253.432186 0.000000 BFGS: 67 01:05:55 -253.432186 0.000000 BFGS: 68 01:05:55 -253.432186 0.000000 BFGS: 69 01:05:56 -253.432186 0.000000 BFGS: 70 01:05:56 -253.432186 0.000000 BFGS: 71 01:05:56 -253.432186 0.000000 BFGS: 72 01:05:56 -253.432186 0.000000 BFGS: 73 01:05:56 -253.432186 0.000000 BFGS: 74 01:05:56 -253.432186 0.000000 BFGS: 75 01:05:56 -253.432186 0.000000 Minimization converged after 75 steps. Maximum force component: 7.870048496398222e-09 eV/Angstrom Maximum stress component: 1.0771017413951722e-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'] basis = [[3.33333330e-01 6.66666670e-01 4.28074025e-01] [6.66666663e-01 3.33333337e-01 5.71925975e-01] [3.33333330e-01 6.66666670e-01 5.71475593e-01] [6.66666663e-01 3.33333337e-01 4.28524407e-01] [1.32710212e-01 8.67289788e-01 4.99882201e-01] [1.32710212e-01 2.65420434e-01 4.99882201e-01] [7.34579566e-01 8.67289788e-01 4.99882201e-01] [8.67289781e-01 1.32710219e-01 5.00117799e-01] [2.65420427e-01 1.32710219e-01 5.00117799e-01] [8.67289781e-01 7.34579573e-01 5.00117799e-01] [2.08336884e-01 7.91663116e-01 6.21271995e-01] [2.08336884e-01 4.16673778e-01 6.21271995e-01] [5.83326222e-01 7.91663116e-01 6.21271995e-01] [7.91663110e-01 2.08336890e-01 3.78728005e-01] [4.16673771e-01 2.08336890e-01 3.78728005e-01] [7.91663110e-01 5.83326229e-01 3.78728005e-01] [2.08152440e-01 7.91847560e-01 3.78349688e-01] [2.08152440e-01 4.16304890e-01 3.78349688e-01] [5.83695110e-01 7.91847560e-01 3.78349688e-01] [7.91847553e-01 2.08152447e-01 6.21650312e-01] [4.16304884e-01 2.08152447e-01 6.21650312e-01] [7.91847553e-01 5.83695116e-01 6.21650312e-01] [6.19214254e-01 9.99773051e-01 2.95531174e-01] [2.26949212e-04 6.19441213e-01 2.95531174e-01] [3.80558787e-01 3.80785746e-01 2.95531174e-01] [9.99773044e-01 6.19214260e-01 7.04468826e-01] [6.19441206e-01 2.26955878e-04 7.04468826e-01] [3.80785740e-01 3.80558794e-01 7.04468826e-01] [3.80785740e-01 2.26955878e-04 7.04468826e-01] [9.99773044e-01 3.80558794e-01 7.04468826e-01] [6.19441206e-01 6.19214260e-01 7.04468826e-01] [2.26949212e-04 3.80785746e-01 2.95531174e-01] [3.80558787e-01 9.99773051e-01 2.95531174e-01] [6.19214254e-01 6.19441213e-01 2.95531174e-01] [7.54192847e-01 7.49092372e-01 1.74245699e-01] [2.50907628e-01 5.10048527e-03 1.74245699e-01] [9.94899515e-01 2.45807153e-01 1.74245699e-01] [7.49092365e-01 7.54192854e-01 8.25754301e-01] [5.10047860e-03 2.50907635e-01 8.25754301e-01] [2.45807146e-01 9.94899521e-01 8.25754301e-01] [2.45807146e-01 2.50907635e-01 8.25754301e-01] [7.49092365e-01 9.94899521e-01 8.25754301e-01] [5.10047860e-03 7.54192854e-01 8.25754301e-01] [2.50907628e-01 2.45807153e-01 1.74245699e-01] [9.94899515e-01 7.49092372e-01 1.74245699e-01] [7.54192847e-01 5.10048527e-03 1.74245699e-01] [5.80733933e-01 9.12737608e-01 5.75815431e-02] [8.72623922e-02 6.67996335e-01 5.75815431e-02] [3.32003665e-01 4.19266067e-01 5.75815431e-02] [9.12737601e-01 5.80733939e-01 9.42418457e-01] [6.67996328e-01 8.72623988e-02 9.42418457e-01] [4.19266061e-01 3.32003672e-01 9.42418457e-01] [4.19266061e-01 8.72623988e-02 9.42418457e-01] [9.12737601e-01 3.32003672e-01 9.42418457e-01] [6.67996328e-01 5.80733939e-01 9.42418457e-01] [8.72623922e-02 4.19266067e-01 5.75815431e-02] [3.32003665e-01 9.12737608e-01 5.75815431e-02] [5.80733933e-01 6.67996335e-01 5.75815431e-02]] cellpar = Cell([[9.883982744156096, 1.1049368587582125e-17, 1.2985457760735816e-38], [-4.941991372078048, 8.559780147006206, 1.7116770654088922e-37], [2.5504711386820733e-36, 7.343175470782043e-36, 16.082300617527203]]) forces = [[ 1.62439324e-31 6.05730873e-46 1.32621447e-09] [-1.62439324e-31 2.81353163e-31 -1.32621447e-09] [-3.24878649e-31 5.62706326e-31 7.45208781e-09] [ 1.62439324e-31 -3.40244032e-45 -7.45208781e-09] [ 7.11863027e-10 -4.10994310e-10 -4.93597464e-10] [-9.45622864e-28 8.21988621e-10 -4.93597464e-10] [-7.11863027e-10 -4.10994310e-10 -4.93597464e-10] [-7.11863027e-10 4.10994310e-10 4.93597464e-10] [ 7.11863027e-10 4.10994310e-10 4.93597464e-10] [ 9.45622864e-28 -8.21988621e-10 4.93597464e-10] [-2.74883258e-10 1.58703923e-10 8.89604843e-10] [ 1.96572110e-26 -3.17407846e-10 8.89604843e-10] [ 2.74883258e-10 1.58703923e-10 8.89604843e-10] [ 2.74883258e-10 -1.58703923e-10 -8.89604843e-10] [-2.74883258e-10 -1.58703923e-10 -8.89604843e-10] [ 6.19218319e-27 3.17407846e-10 -8.89604843e-10] [-6.81566193e-09 3.93502425e-09 -2.27030408e-09] [-4.23509897e-25 -7.87004850e-09 -2.27030408e-09] [ 6.81566193e-09 3.93502425e-09 -2.27030408e-09] [ 6.81566193e-09 -3.93502425e-09 2.27030408e-09] [-6.81566193e-09 -3.93502425e-09 2.27030408e-09] [ 4.23509897e-25 7.87004850e-09 2.27030408e-09] [ 4.03160517e-10 1.04504809e-09 5.14138940e-10] [-1.10661845e-09 -1.73376795e-10 5.14138940e-10] [ 7.03457936e-10 -8.71671294e-10 5.14138940e-10] [ 7.03457936e-10 8.71671294e-10 -5.14138940e-10] [ 4.03160517e-10 -1.04504809e-09 -5.14138940e-10] [-1.10661845e-09 1.73376795e-10 -5.14138940e-10] [-4.03160517e-10 -1.04504809e-09 -5.14138940e-10] [ 1.10661845e-09 1.73376795e-10 -5.14138940e-10] [-7.03457936e-10 8.71671294e-10 -5.14138940e-10] [-7.03457936e-10 -8.71671294e-10 5.14138940e-10] [-4.03160517e-10 1.04504809e-09 5.14138940e-10] [ 1.10661845e-09 -1.73376795e-10 5.14138940e-10] [-3.52572373e-11 -3.43534738e-10 8.35009460e-10] [ 3.15138429e-10 1.41233706e-10 8.35009460e-10] [-2.79881192e-10 2.02301032e-10 8.35009460e-10] [-2.79881192e-10 -2.02301032e-10 -8.35009460e-10] [-3.52572373e-11 3.43534738e-10 -8.35009460e-10] [ 3.15138429e-10 -1.41233706e-10 -8.35009460e-10] [ 3.52572373e-11 3.43534738e-10 -8.35009460e-10] [-3.15138429e-10 -1.41233706e-10 -8.35009460e-10] [ 2.79881192e-10 -2.02301032e-10 -8.35009460e-10] [ 2.79881192e-10 2.02301032e-10 8.35009460e-10] [ 3.52572373e-11 -3.43534738e-10 8.35009460e-10] [-3.15138429e-10 1.41233706e-10 8.35009460e-10] [ 2.32753713e-10 -6.46670840e-10 5.51483637e-10] [ 4.43656519e-10 5.24906048e-10 5.51483637e-10] [-6.76410232e-10 1.21764792e-10 5.51483637e-10] [-6.76410232e-10 -1.21764792e-10 -5.51483637e-10] [ 2.32753713e-10 6.46670840e-10 -5.51483637e-10] [ 4.43656519e-10 -5.24906048e-10 -5.51483637e-10] [-2.32753713e-10 6.46670840e-10 -5.51483637e-10] [-4.43656519e-10 -5.24906048e-10 -5.51483637e-10] [ 6.76410232e-10 -1.21764792e-10 -5.51483637e-10] [ 6.76410232e-10 1.21764792e-10 5.51483637e-10] [-2.32753713e-10 -6.46670840e-10 5.51483637e-10] [-4.43656519e-10 5.24906048e-10 5.51483637e-10]] stress = [-1.07710174e-11 -1.07710174e-11 5.21909698e-12 -2.68644897e-49 -5.78926421e-50 -2.28971007e-27] energy per atom = -4.369520440751892 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0