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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== 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 15:41:57 -257.295203 3.578050 BFGS: 1 15:41:57 -256.973441 5.311279 BFGS: 2 15:41:57 -257.993759 1.476509 BFGS: 3 15:41:57 -258.005720 1.959889 BFGS: 4 15:41:57 -258.085168 0.524219 BFGS: 5 15:41:58 -258.130424 0.565023 BFGS: 6 15:41:58 -258.222365 0.569557 BFGS: 7 15:41:58 -258.330261 0.528228 BFGS: 8 15:41:58 -258.408247 0.442704 BFGS: 9 15:41:58 -258.457091 0.394835 BFGS: 10 15:41:58 -258.483156 0.347555 BFGS: 11 15:41:59 -258.500855 0.294281 BFGS: 12 15:41:59 -258.518335 0.283876 BFGS: 13 15:41:59 -258.565351 0.251714 BFGS: 14 15:41:59 -258.597081 0.224959 BFGS: 15 15:41:59 -258.617959 0.196685 BFGS: 16 15:41:59 -258.637395 0.171362 BFGS: 17 15:41:59 -258.658112 0.156895 BFGS: 18 15:41:59 -258.680119 0.140935 BFGS: 19 15:41:59 -258.701672 0.116136 BFGS: 20 15:41:59 -258.719587 0.076500 BFGS: 21 15:41:59 -258.727455 0.051685 BFGS: 22 15:42:00 -258.728129 0.040242 BFGS: 23 15:42:00 -258.728562 0.031624 BFGS: 24 15:42:00 -258.728689 0.029837 BFGS: 25 15:42:00 -258.728940 0.028658 BFGS: 26 15:42:00 -258.729088 0.030386 BFGS: 27 15:42:00 -258.729199 0.032689 BFGS: 28 15:42:00 -258.729283 0.033981 BFGS: 29 15:42:00 -258.729400 0.034085 BFGS: 30 15:42:00 -258.729572 0.032546 BFGS: 31 15:42:00 -258.729850 0.028662 BFGS: 32 15:42:00 -258.730224 0.025268 BFGS: 33 15:42:00 -258.730581 0.020627 BFGS: 34 15:42:00 -258.730802 0.017183 BFGS: 35 15:42:01 -258.730942 0.018136 BFGS: 36 15:42:01 -258.731120 0.021411 BFGS: 37 15:42:01 -258.731461 0.026427 BFGS: 38 15:42:01 -258.732014 0.026758 BFGS: 39 15:42:01 -258.732581 0.019046 BFGS: 40 15:42:01 -258.732843 0.006439 BFGS: 41 15:42:01 -258.732886 0.001679 BFGS: 42 15:42:01 -258.732888 0.000405 BFGS: 43 15:42:01 -258.732888 0.000181 BFGS: 44 15:42:01 -258.732888 0.000067 BFGS: 45 15:42:01 -258.732888 0.000012 BFGS: 46 15:42:01 -258.732888 0.000003 BFGS: 47 15:42:01 -258.732888 0.000001 BFGS: 48 15:42:01 -258.732888 0.000000 BFGS: 49 15:42:02 -258.732888 0.000000 BFGS: 50 15:42:02 -258.732888 0.000000 Minimization converged after 50 steps. Maximum force component: 3.894381298169326e-09 eV/Angstrom Maximum stress component: 3.6432072922758765e-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 4.28118607e-01] [6.66666663e-01 3.33333337e-01 5.71881393e-01] [3.33333330e-01 6.66666670e-01 5.71851055e-01] [6.66666663e-01 3.33333337e-01 4.28148945e-01] [1.33627715e-01 8.66372285e-01 4.99990198e-01] [1.33627715e-01 2.67255440e-01 4.99990198e-01] [7.32744560e-01 8.66372285e-01 4.99990198e-01] [8.66372279e-01 1.33627721e-01 5.00009802e-01] [2.67255433e-01 1.33627721e-01 5.00009802e-01] [8.66372279e-01 7.32744567e-01 5.00009802e-01] [2.08505680e-01 7.91494320e-01 6.20107184e-01] [2.08505680e-01 4.17011370e-01 6.20107184e-01] [5.82988630e-01 7.91494320e-01 6.20107184e-01] [7.91494313e-01 2.08505687e-01 3.79892816e-01] [4.17011363e-01 2.08505687e-01 3.79892816e-01] [7.91494313e-01 5.82988637e-01 3.79892816e-01] [2.08501505e-01 7.91498495e-01 3.79867692e-01] [2.08501505e-01 4.17003021e-01 3.79867692e-01] [5.82996979e-01 7.91498495e-01 3.79867692e-01] [7.91498488e-01 2.08501512e-01 6.20132308e-01] [4.17003014e-01 2.08501512e-01 6.20132308e-01] [7.91498488e-01 5.82996986e-01 6.20132308e-01] [6.18318969e-01 2.24304661e-05 2.99006793e-01] [9.99977570e-01 6.18296548e-01 2.99006793e-01] [3.81703452e-01 3.81681031e-01 2.99006793e-01] [2.24237995e-05 6.18318975e-01 7.00993207e-01] [6.18296542e-01 9.99977576e-01 7.00993207e-01] [3.81681025e-01 3.81703458e-01 7.00993207e-01] [3.81681025e-01 9.99977576e-01 7.00993207e-01] [2.24237995e-05 3.81703458e-01 7.00993207e-01] [6.18296542e-01 6.18318975e-01 7.00993207e-01] [9.99977570e-01 3.81681031e-01 2.99006793e-01] [3.81703452e-01 2.24304661e-05 2.99006793e-01] [6.18318969e-01 6.18296548e-01 2.99006793e-01] [7.57199674e-01 7.57375821e-01 1.78037273e-01] [2.42624179e-01 9.99823862e-01 1.78037273e-01] [1.76137822e-04 2.42800326e-01 1.78037273e-01] [7.57375815e-01 7.57199680e-01 8.21962727e-01] [9.99823856e-01 2.42624185e-01 8.21962727e-01] [2.42800320e-01 1.76144489e-04 8.21962727e-01] [2.42800320e-01 2.42624185e-01 8.21962727e-01] [7.57375815e-01 1.76144489e-04 8.21962727e-01] [9.99823856e-01 7.57199680e-01 8.21962727e-01] [2.42624179e-01 2.42800326e-01 1.78037273e-01] [1.76137822e-04 7.57375821e-01 1.78037273e-01] [7.57199674e-01 9.99823862e-01 1.78037273e-01] [5.79230541e-01 9.12434106e-01 6.00404519e-02] [8.75658939e-02 6.66796445e-01 6.00404519e-02] [3.33203555e-01 4.20769459e-01 6.00404519e-02] [9.12434099e-01 5.79230548e-01 9.39959548e-01] [6.66796438e-01 8.75659006e-02 9.39959548e-01] [4.20769452e-01 3.33203562e-01 9.39959548e-01] [4.20769452e-01 8.75659006e-02 9.39959548e-01] [9.12434099e-01 3.33203562e-01 9.39959548e-01] [6.66796438e-01 5.79230548e-01 9.39959548e-01] [8.75658939e-02 4.20769459e-01 6.00404519e-02] [3.33203555e-01 9.12434106e-01 6.00404519e-02] [5.79230541e-01 6.66796445e-01 6.00404519e-02]] cellpar = Cell([[10.163190818985013, 1.9645676411484312e-17, 9.33325790795071e-38], [-5.081595409492507, 8.801581432749797, -2.4849993725477925e-37], [-5.446400487515885e-37, 9.901775700989259e-37, 16.211880850022414]]) forces = [[-3.34055996e-31 1.15720392e-30 1.11761456e-09] [ 3.34055996e-30 -1.15720392e-30 -1.11761456e-09] [ 5.01083994e-31 -1.73580587e-30 -7.92204968e-10] [ 2.00433598e-30 1.15720392e-30 7.92204968e-10] [-9.64778799e-10 5.57015300e-10 3.70840935e-11] [ 1.11094564e-26 -1.11403060e-09 3.70840935e-11] [ 9.64778799e-10 5.57015300e-10 3.70840935e-11] [ 9.64778799e-10 -5.57015300e-10 -3.70840935e-11] [-9.64778799e-10 -5.57015300e-10 -3.70840935e-11] [-1.11094564e-26 1.11403060e-09 -3.70840935e-11] [-9.61560628e-10 5.55157287e-10 1.36977174e-09] [-4.80396456e-26 -1.11031457e-09 1.36977174e-09] [ 9.61560628e-10 5.55157287e-10 1.36977174e-09] [ 9.61560628e-10 -5.55157287e-10 -1.36977174e-09] [-9.61560628e-10 -5.55157287e-10 -1.36977174e-09] [ 4.80396456e-26 1.11031457e-09 -1.36977174e-09] [-8.26215562e-10 4.77015777e-10 -1.22270092e-09] [ 1.51182015e-27 -9.54031555e-10 -1.22270092e-09] [ 8.26215562e-10 4.77015777e-10 -1.22270092e-09] [ 8.26215562e-10 -4.77015777e-10 1.22270092e-09] [-8.26215562e-10 -4.77015777e-10 1.22270092e-09] [ 1.01885756e-25 9.54031555e-10 1.22270092e-09] [ 1.69535961e-10 2.03168975e-10 -8.95687136e-10] [-2.60717474e-10 4.52379613e-11 -8.95687136e-10] [ 9.11815134e-11 -2.48406937e-10 -8.95687136e-10] [ 9.11815134e-11 2.48406937e-10 8.95687136e-10] [ 1.69535961e-10 -2.03168975e-10 8.95687136e-10] [-2.60717474e-10 -4.52379613e-11 8.95687136e-10] [-1.69535961e-10 -2.03168975e-10 8.95687136e-10] [ 2.60717474e-10 -4.52379613e-11 8.95687136e-10] [-9.11815134e-11 2.48406937e-10 8.95687136e-10] [-9.11815134e-11 -2.48406937e-10 -8.95687136e-10] [-1.69535961e-10 2.03168975e-10 -8.95687136e-10] [ 2.60717474e-10 4.52379613e-11 -8.95687136e-10] [-3.68406496e-09 -1.40777491e-09 4.90111638e-10] [ 3.06120131e-09 -2.48660639e-09 4.90111638e-10] [ 6.22863647e-10 3.89438130e-09 4.90111638e-10] [ 6.22863647e-10 -3.89438130e-09 -4.90111638e-10] [-3.68406496e-09 1.40777491e-09 -4.90111638e-10] [ 3.06120131e-09 2.48660639e-09 -4.90111638e-10] [ 3.68406496e-09 1.40777491e-09 -4.90111638e-10] [-3.06120131e-09 2.48660639e-09 -4.90111638e-10] [-6.22863647e-10 -3.89438130e-09 -4.90111638e-10] [-6.22863647e-10 3.89438130e-09 4.90111638e-10] [ 3.68406496e-09 -1.40777491e-09 4.90111638e-10] [-3.06120131e-09 -2.48660639e-09 4.90111638e-10] [ 2.15958114e-10 1.85886353e-09 -2.51094543e-10] [-1.71780210e-09 -7.42406555e-10 -2.51094543e-10] [ 1.50184399e-09 -1.11645698e-09 -2.51094543e-10] [ 1.50184399e-09 1.11645698e-09 2.51094543e-10] [ 2.15958114e-10 -1.85886353e-09 2.51094543e-10] [-1.71780210e-09 7.42406555e-10 2.51094543e-10] [-2.15958114e-10 -1.85886353e-09 2.51094543e-10] [ 1.71780210e-09 7.42406555e-10 2.51094543e-10] [-1.50184399e-09 1.11645698e-09 2.51094543e-10] [-1.50184399e-09 -1.11645698e-09 -2.51094543e-10] [-2.15958114e-10 1.85886353e-09 -2.51094543e-10] [ 1.71780210e-09 -7.42406555e-10 -2.51094543e-10]] stress = [-9.57881901e-12 -9.57881901e-12 3.64320729e-11 2.56952334e-47 7.75264582e-48 -5.52074369e-27] energy per atom = -4.460911860609206 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0