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 15:35:38 -252.737130 0.9311 BFGS: 1 15:35:38 -252.889611 0.6580 BFGS: 2 15:35:38 -253.087618 0.3755 BFGS: 3 15:35:38 -253.110841 0.3703 BFGS: 4 15:35:38 -253.156066 0.3533 BFGS: 5 15:35:38 -253.176558 0.3406 BFGS: 6 15:35:38 -253.195483 0.3252 BFGS: 7 15:35:38 -253.214898 0.3058 BFGS: 8 15:35:38 -253.238373 0.2771 BFGS: 9 15:35:38 -253.262550 0.2444 BFGS: 10 15:35:38 -253.286417 0.2137 BFGS: 11 15:35:38 -253.309094 0.1930 BFGS: 12 15:35:38 -253.328710 0.1559 BFGS: 13 15:35:38 -253.344636 0.1399 BFGS: 14 15:35:38 -253.358758 0.1631 BFGS: 15 15:35:38 -253.373797 0.1889 BFGS: 16 15:35:38 -253.390305 0.1815 BFGS: 17 15:35:38 -253.404620 0.1248 BFGS: 18 15:35:38 -253.410081 0.0810 BFGS: 19 15:35:38 -253.413945 0.0786 BFGS: 20 15:35:38 -253.417167 0.0865 BFGS: 21 15:35:38 -253.421080 0.0791 BFGS: 22 15:35:38 -253.423725 0.0674 BFGS: 23 15:35:38 -253.424806 0.0582 BFGS: 24 15:35:38 -253.425149 0.0593 BFGS: 25 15:35:38 -253.425365 0.0591 BFGS: 26 15:35:38 -253.425573 0.0577 BFGS: 27 15:35:38 -253.425814 0.0553 BFGS: 28 15:35:38 -253.426168 0.0513 BFGS: 29 15:35:38 -253.426745 0.0451 BFGS: 30 15:35:38 -253.427617 0.0548 BFGS: 31 15:35:38 -253.428692 0.0825 BFGS: 32 15:35:38 -253.429737 0.0829 BFGS: 33 15:35:38 -253.430591 0.0555 BFGS: 34 15:35:38 -253.431210 0.0298 BFGS: 35 15:35:38 -253.431583 0.0297 BFGS: 36 15:35:38 -253.431760 0.0215 BFGS: 37 15:35:38 -253.431847 0.0143 BFGS: 38 15:35:38 -253.431920 0.0140 BFGS: 39 15:35:38 -253.432004 0.0190 BFGS: 40 15:35:38 -253.432083 0.0209 BFGS: 41 15:35:38 -253.432135 0.0144 BFGS: 42 15:35:38 -253.432160 0.0061 BFGS: 43 15:35:38 -253.432173 0.0059 BFGS: 44 15:35:38 -253.432181 0.0044 BFGS: 45 15:35:38 -253.432184 0.0017 BFGS: 46 15:35:38 -253.432185 0.0007 BFGS: 47 15:35:38 -253.432185 0.0006 BFGS: 48 15:35:38 -253.432186 0.0004 BFGS: 49 15:35:38 -253.432186 0.0001 BFGS: 50 15:35:38 -253.432186 0.0002 BFGS: 51 15:35:38 -253.432186 0.0002 BFGS: 52 15:35:38 -253.432186 0.0001 BFGS: 53 15:35:38 -253.432186 0.0000 BFGS: 54 15:35:38 -253.432186 0.0000 BFGS: 55 15:35:38 -253.432186 0.0000 BFGS: 56 15:35:38 -253.432186 0.0000 BFGS: 57 15:35:38 -253.432186 0.0000 BFGS: 58 15:35:38 -253.432186 0.0000 BFGS: 59 15:35:38 -253.432186 0.0000 BFGS: 60 15:35:39 -253.432186 0.0000 BFGS: 61 15:35:39 -253.432186 0.0000 BFGS: 62 15:35:39 -253.432186 0.0000 BFGS: 63 15:35:39 -253.432186 0.0000 BFGS: 64 15:35:39 -253.432186 0.0000 BFGS: 65 15:35:39 -253.432186 0.0000 BFGS: 66 15:35:39 -253.432186 0.0000 BFGS: 67 15:35:39 -253.432186 0.0000 BFGS: 68 15:35:39 -253.432186 0.0000 BFGS: 69 15:35:39 -253.432186 0.0000 BFGS: 70 15:35:39 -253.432186 0.0000 BFGS: 71 15:35:39 -253.432186 0.0000 BFGS: 72 15:35:39 -253.432186 0.0000 BFGS: 73 15:35:39 -253.432186 0.0000 BFGS: 74 15:35:39 -253.432186 0.0000 BFGS: 75 15:35:39 -253.432186 0.0000 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