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: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== 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 15:36:56 -258.393047 0.4583 BFGS: 1 15:36:56 -258.429986 0.3166 BFGS: 2 15:36:56 -258.469116 0.1975 BFGS: 3 15:36:56 -258.471443 0.1955 BFGS: 4 15:36:57 -258.488803 0.1698 BFGS: 5 15:36:57 -258.494686 0.1582 BFGS: 6 15:36:57 -258.507976 0.1285 BFGS: 7 15:36:57 -258.515835 0.1057 BFGS: 8 15:36:57 -258.520957 0.0926 BFGS: 9 15:36:57 -258.527746 0.1129 BFGS: 10 15:36:57 -258.535393 0.1267 BFGS: 11 15:36:57 -258.542298 0.0975 BFGS: 12 15:36:57 -258.546197 0.0655 BFGS: 13 15:36:57 -258.548351 0.0589 BFGS: 14 15:36:58 -258.550078 0.0565 BFGS: 15 15:36:58 -258.551480 0.0503 BFGS: 16 15:36:58 -258.552458 0.0475 BFGS: 17 15:36:58 -258.553372 0.0488 BFGS: 18 15:36:58 -258.554440 0.0474 BFGS: 19 15:36:58 -258.555360 0.0333 BFGS: 20 15:36:58 -258.555765 0.0240 BFGS: 21 15:36:58 -258.555859 0.0235 BFGS: 22 15:36:58 -258.555898 0.0235 BFGS: 23 15:36:58 -258.555952 0.0234 BFGS: 24 15:36:58 -258.556009 0.0230 BFGS: 25 15:36:58 -258.556062 0.0226 BFGS: 26 15:36:58 -258.556118 0.0220 BFGS: 27 15:36:58 -258.556209 0.0210 BFGS: 28 15:36:58 -258.556380 0.0193 BFGS: 29 15:36:58 -258.556666 0.0238 BFGS: 30 15:36:59 -258.557023 0.0279 BFGS: 31 15:36:59 -258.557315 0.0229 BFGS: 32 15:36:59 -258.557485 0.0126 BFGS: 33 15:36:59 -258.557588 0.0113 BFGS: 34 15:36:59 -258.557673 0.0130 BFGS: 35 15:36:59 -258.557746 0.0117 BFGS: 36 15:36:59 -258.557808 0.0108 BFGS: 37 15:36:59 -258.557869 0.0156 BFGS: 38 15:36:59 -258.557933 0.0205 BFGS: 39 15:36:59 -258.557990 0.0195 BFGS: 40 15:37:00 -258.558025 0.0127 BFGS: 41 15:37:00 -258.558041 0.0056 BFGS: 42 15:37:00 -258.558048 0.0048 BFGS: 43 15:37:00 -258.558053 0.0041 BFGS: 44 15:37:00 -258.558056 0.0024 BFGS: 45 15:37:00 -258.558058 0.0017 BFGS: 46 15:37:00 -258.558059 0.0012 BFGS: 47 15:37:00 -258.558059 0.0007 BFGS: 48 15:37:00 -258.558059 0.0003 BFGS: 49 15:37:00 -258.558059 0.0002 BFGS: 50 15:37:00 -258.558059 0.0001 BFGS: 51 15:37:01 -258.558059 0.0001 BFGS: 52 15:37:01 -258.558059 0.0000 BFGS: 53 15:37:01 -258.558059 0.0000 BFGS: 54 15:37:01 -258.558059 0.0000 BFGS: 55 15:37:01 -258.558059 0.0000 BFGS: 56 15:37:01 -258.558059 0.0000 BFGS: 57 15:37:01 -258.558059 0.0000 BFGS: 58 15:37:01 -258.558059 0.0000 BFGS: 59 15:37:01 -258.558059 0.0000 BFGS: 60 15:37:01 -258.558059 0.0000 BFGS: 61 15:37:01 -258.558059 0.0000 BFGS: 62 15:37:02 -258.558059 0.0000 BFGS: 63 15:37:02 -258.558059 0.0000 BFGS: 64 15:37:02 -258.558059 0.0000 BFGS: 65 15:37:02 -258.558059 0.0000 BFGS: 66 15:37:02 -258.558059 0.0000 BFGS: 67 15:37:02 -258.558059 0.0000 BFGS: 68 15:37:02 -258.558059 0.0000 BFGS: 69 15:37:02 -258.558059 0.0000 Minimization converged after 69 steps. Maximum force component: 8.15845634799528e-09 eV/Angstrom Maximum stress component: 2.9157498893230974e-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 4.27619811e-01] [6.66666663e-01 3.33333337e-01 5.72380189e-01] [3.33333330e-01 6.66666670e-01 5.71524564e-01] [6.66666663e-01 3.33333337e-01 4.28475436e-01] [1.33624419e-01 8.66375581e-01 4.99820943e-01] [1.33624419e-01 2.67248848e-01 4.99820943e-01] [7.32751152e-01 8.66375581e-01 4.99820943e-01] [8.66375574e-01 1.33624426e-01 5.00179057e-01] [2.67248842e-01 1.33624426e-01 5.00179057e-01] [8.66375574e-01 7.32751158e-01 5.00179057e-01] [2.08463652e-01 7.91536348e-01 6.21785921e-01] [2.08463652e-01 4.16927314e-01 6.21785921e-01] [5.83072686e-01 7.91536348e-01 6.21785921e-01] [7.91536341e-01 2.08463659e-01 3.78214079e-01] [4.16927307e-01 2.08463659e-01 3.78214079e-01] [7.91536341e-01 5.83072693e-01 3.78214079e-01] [2.08286410e-01 7.91713590e-01 3.77622006e-01] [2.08286410e-01 4.16572830e-01 3.77622006e-01] [5.83427170e-01 7.91713590e-01 3.77622006e-01] [7.91713583e-01 2.08286417e-01 6.22377994e-01] [4.16572823e-01 2.08286417e-01 6.22377994e-01] [7.91713583e-01 5.83427177e-01 6.22377994e-01] [6.20054533e-01 5.25767588e-04 2.95159814e-01] [9.99474232e-01 6.19528775e-01 2.95159814e-01] [3.80471225e-01 3.79945467e-01 2.95159814e-01] [5.25760921e-04 6.20054539e-01 7.04840186e-01] [6.19528768e-01 9.99474239e-01 7.04840186e-01] [3.79945461e-01 3.80471232e-01 7.04840186e-01] [3.79945461e-01 9.99474239e-01 7.04840186e-01] [5.25760921e-04 3.80471232e-01 7.04840186e-01] [6.19528768e-01 6.20054539e-01 7.04840186e-01] [9.99474232e-01 3.79945467e-01 2.95159814e-01] [3.80471225e-01 5.25767588e-04 2.95159814e-01] [6.20054533e-01 6.19528775e-01 2.95159814e-01] [7.56133964e-01 7.54197835e-01 1.73853351e-01] [2.45802165e-01 1.93613935e-03 1.73853351e-01] [9.98063861e-01 2.43866036e-01 1.73853351e-01] [7.54197828e-01 7.56133971e-01 8.26146649e-01] [1.93613268e-03 2.45802172e-01 8.26146649e-01] [2.43866029e-01 9.98063867e-01 8.26146649e-01] [2.43866029e-01 2.45802172e-01 8.26146649e-01] [7.54197828e-01 9.98063867e-01 8.26146649e-01] [1.93613268e-03 7.56133971e-01 8.26146649e-01] [2.45802165e-01 2.43866036e-01 1.73853351e-01] [9.98063861e-01 7.54197835e-01 1.73853351e-01] [7.56133964e-01 1.93613935e-03 1.73853351e-01] [5.78698862e-01 9.11672910e-01 5.77843288e-02] [8.83270899e-02 6.67025962e-01 5.77843288e-02] [3.32974038e-01 4.21301138e-01 5.77843288e-02] [9.11672903e-01 5.78698868e-01 9.42215671e-01] [6.67025955e-01 8.83270966e-02 9.42215671e-01] [4.21301132e-01 3.32974045e-01 9.42215671e-01] [4.21301132e-01 8.83270966e-02 9.42215671e-01] [9.11672903e-01 3.32974045e-01 9.42215671e-01] [6.67025955e-01 5.78698868e-01 9.42215671e-01] [8.83270899e-02 4.21301138e-01 5.77843288e-02] [3.32974038e-01 9.11672910e-01 5.77843288e-02] [5.78698862e-01 6.67025962e-01 5.77843288e-02]] cellpar = Cell([[9.943710220001583, 7.176247429425939e-18, -5.239744820678503e-37], [-4.971855110000791, 8.611505658392318, 2.011592552219422e-37], [3.589684362806392e-37, -1.410593195596415e-36, 16.10146288280882]]) forces = [[ 2.61473475e-30 2.49354977e-46 -2.82476630e-09] [-1.30736737e-30 2.26442672e-30 2.82476630e-09] [-9.80525531e-31 5.66106679e-31 -8.15845635e-09] [ 1.63420922e-30 -5.66106679e-31 8.15845635e-09] [-4.69296819e-09 2.70948645e-09 -6.52194567e-09] [-6.14042288e-25 -5.41897290e-09 -6.52194567e-09] [ 4.69296819e-09 2.70948645e-09 -6.52194567e-09] [ 4.69296819e-09 -2.70948645e-09 6.52194567e-09] [-4.69296819e-09 -2.70948645e-09 6.52194567e-09] [ 2.00451981e-25 5.41897290e-09 6.52194567e-09] [-9.10151620e-10 5.25476283e-10 -7.86740875e-11] [-1.45753266e-25 -1.05095257e-09 -7.86740875e-11] [ 9.10151620e-10 5.25476283e-10 -7.86740875e-11] [ 9.10151620e-10 -5.25476283e-10 7.86740875e-11] [-9.10151620e-10 -5.25476283e-10 7.86740875e-11] [ 1.45753266e-25 1.05095257e-09 7.86740875e-11] [ 8.10948721e-10 -4.68201462e-10 9.65797581e-10] [-7.59457189e-26 9.36402925e-10 9.65797581e-10] [-8.10948721e-10 -4.68201462e-10 9.65797581e-10] [-8.10948721e-10 4.68201462e-10 -9.65797581e-10] [ 8.10948721e-10 4.68201462e-10 -9.65797581e-10] [ 1.16859977e-26 -9.36402925e-10 -9.65797581e-10] [-1.78304781e-09 -7.66636944e-09 -4.47047951e-09] [ 7.53079460e-09 2.28902002e-09 -4.47047951e-09] [-5.74774678e-09 5.37734943e-09 -4.47047951e-09] [-5.74774678e-09 -5.37734943e-09 4.47047951e-09] [-1.78304781e-09 7.66636944e-09 4.47047951e-09] [ 7.53079460e-09 -2.28902002e-09 4.47047951e-09] [ 1.78304781e-09 7.66636944e-09 4.47047951e-09] [-7.53079460e-09 -2.28902002e-09 4.47047951e-09] [ 5.74774678e-09 -5.37734943e-09 4.47047951e-09] [ 5.74774678e-09 5.37734943e-09 -4.47047951e-09] [ 1.78304781e-09 -7.66636944e-09 -4.47047951e-09] [-7.53079460e-09 2.28902002e-09 -4.47047951e-09] [-2.41003832e-09 -3.32439388e-09 1.70452189e-09] [ 4.08402871e-09 -4.24957469e-10 1.70452189e-09] [-1.67399039e-09 3.74935134e-09 1.70452189e-09] [-1.67399039e-09 -3.74935134e-09 -1.70452189e-09] [-2.41003832e-09 3.32439388e-09 -1.70452189e-09] [ 4.08402871e-09 4.24957469e-10 -1.70452189e-09] [ 2.41003832e-09 3.32439388e-09 -1.70452189e-09] [-4.08402871e-09 4.24957469e-10 -1.70452189e-09] [ 1.67399039e-09 -3.74935134e-09 -1.70452189e-09] [ 1.67399039e-09 3.74935134e-09 1.70452189e-09] [ 2.41003832e-09 -3.32439388e-09 1.70452189e-09] [-4.08402871e-09 -4.24957469e-10 1.70452189e-09] [ 1.03577162e-09 -3.35211040e-10 2.52577556e-09] [-2.27584532e-10 1.06461005e-09 2.52577556e-09] [-8.08187084e-10 -7.29399012e-10 2.52577556e-09] [-8.08187084e-10 7.29399012e-10 -2.52577556e-09] [ 1.03577162e-09 3.35211040e-10 -2.52577556e-09] [-2.27584532e-10 -1.06461005e-09 -2.52577556e-09] [-1.03577162e-09 3.35211040e-10 -2.52577556e-09] [ 2.27584532e-10 -1.06461005e-09 -2.52577556e-09] [ 8.08187084e-10 7.29399012e-10 -2.52577556e-09] [ 8.08187084e-10 -7.29399012e-10 2.52577556e-09] [-1.03577162e-09 -3.35211040e-10 2.52577556e-09] [ 2.27584532e-10 1.06461005e-09 2.52577556e-09]] stress = [-2.20898581e-11 -2.20898581e-11 2.91574989e-11 -9.48210492e-34 -1.22492229e-48 2.24832227e-27] energy per atom = -4.457897573193609 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0