element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_166_def_h Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.494826', '0.34911994', '0.17719566', '0.80624867', '0.18497582'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.17719566 0. 0. ] [0.54042428 0.45957572 0.26582439]] spacegroup = 166 cell = [[14.4948, 0, 0], [-7.2474, 12.552865022775, 0], [0, 0, 5.0604]] ========================================= Step Time Energy fmax BFGS: 0 11:33:17 -393.621522 0.5714 BFGS: 1 11:33:17 -393.708405 0.2129 BFGS: 2 11:33:17 -393.725341 0.1126 BFGS: 3 11:33:17 -393.728991 0.1185 BFGS: 4 11:33:17 -393.731043 0.1156 BFGS: 5 11:33:17 -393.732449 0.1068 BFGS: 6 11:33:17 -393.733374 0.0967 BFGS: 7 11:33:17 -393.734386 0.0850 BFGS: 8 11:33:17 -393.736326 0.0704 BFGS: 9 11:33:17 -393.739426 0.0934 BFGS: 10 11:33:17 -393.742506 0.0768 BFGS: 11 11:33:17 -393.743874 0.0310 BFGS: 12 11:33:17 -393.744098 0.0191 BFGS: 13 11:33:17 -393.744113 0.0170 BFGS: 14 11:33:17 -393.744120 0.0161 BFGS: 15 11:33:17 -393.744143 0.0135 BFGS: 16 11:33:17 -393.744187 0.0096 BFGS: 17 11:33:17 -393.744269 0.0085 BFGS: 18 11:33:17 -393.744353 0.0068 BFGS: 19 11:33:18 -393.744394 0.0027 BFGS: 20 11:33:18 -393.744400 0.0007 BFGS: 21 11:33:18 -393.744401 0.0001 BFGS: 22 11:33:19 -393.744401 0.0000 BFGS: 23 11:33:19 -393.744401 0.0000 BFGS: 24 11:33:19 -393.744401 0.0000 Minimization converged after 24 steps. Maximum force component: 1.0592928779938984e-09 eV/Angstrom Maximum stress component: 1.163318185925047e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 4.38788643e-17] [5.00000000e-01 5.00000000e-01 4.38788643e-17] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [1.78335888e-01 4.23992003e-33 0.00000000e+00] [4.58489636e-17 1.78335888e-01 0.00000000e+00] [8.21664112e-01 8.21664112e-01 4.38788643e-17] [8.45002555e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.11669221e-01 3.33333333e-01] [4.88330779e-01 1.54997445e-01 3.33333333e-01] [5.11669221e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.45002555e-01 6.66666667e-01] [1.54997445e-01 4.88330779e-01 6.66666667e-01] [8.21664112e-01 9.55130001e-33 0.00000000e+00] [1.00000000e+00 8.21664112e-01 4.38788643e-17] [1.78335888e-01 1.78335888e-01 0.00000000e+00] [4.88330779e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.54997445e-01 3.33333333e-01] [8.45002555e-01 5.11669221e-01 3.33333333e-01] [1.54997445e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.88330779e-01 6.66666667e-01] [5.11669221e-01 8.45002555e-01 6.66666667e-01] [5.40792023e-01 4.59207977e-01 2.66768228e-01] [5.40792023e-01 8.15840453e-02 2.66768228e-01] [9.18415955e-01 4.59207977e-01 2.66768228e-01] [4.59207977e-01 5.40792023e-01 7.33231772e-01] [8.15840453e-02 5.40792023e-01 7.33231772e-01] [4.59207977e-01 9.18415955e-01 7.33231772e-01] [2.07458689e-01 7.92541311e-01 6.00101561e-01] [2.07458689e-01 4.14917379e-01 6.00101561e-01] [5.85082621e-01 7.92541311e-01 6.00101561e-01] [1.25874644e-01 8.74125356e-01 6.65651056e-02] [7.48250712e-01 8.74125356e-01 6.65651056e-02] [1.25874644e-01 2.51749288e-01 6.65651056e-02] [8.74125356e-01 1.25874644e-01 9.33434894e-01] [8.74125356e-01 7.48250712e-01 9.33434894e-01] [2.51749288e-01 1.25874644e-01 9.33434894e-01] [7.92541311e-01 2.07458689e-01 3.99898439e-01] [4.14917379e-01 2.07458689e-01 3.99898439e-01] [7.92541311e-01 5.85082621e-01 3.99898439e-01]] cellpar = Cell([[14.52887399216658, 4.084990235636876e-18, 2.171598941881169e-21], [-7.26443699608329, 12.582373965599292, -1.039359057364923e-18], [7.739180648288834e-22, 1.7902650323703929e-16, 5.060700995031027]]) forces = [[-9.55105057e-31 1.10286032e-30 -9.11486666e-50] [-2.54694682e-30 -7.16108688e-49 -3.80686557e-52] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.27347341e-30 -3.58054344e-49 -1.90343279e-52] [-1.27347341e-30 -3.58054344e-49 -1.90343279e-52] [ 2.71339425e-52 6.27675597e-47 1.77430630e-30] [-9.55105057e-31 1.10286032e-30 -9.11486666e-50] [-2.54694682e-30 -7.16108688e-49 -3.80686557e-52] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.97960441e-31 -4.13572622e-31 4.43576574e-31] [ 2.12518618e-47 -5.51430162e-31 -6.65364861e-31] [-2.38776264e-31 4.13572622e-31 -3.41629053e-50] [ 3.18368352e-31 -5.51430162e-31 1.10894144e-30] [ 6.36736705e-31 4.10199966e-48 1.10894144e-31] [ 3.18368352e-31 -5.51430162e-31 6.65364861e-31] [-3.97960441e-31 -4.13572622e-31 4.43576574e-31] [ 2.12518618e-47 -5.51430162e-31 -6.65364861e-31] [-2.38776264e-31 4.13572622e-31 -3.41629053e-50] [ 1.40789545e-10 3.95848927e-29 2.10435047e-32] [-7.03947727e-11 1.21927323e-10 -9.94697362e-30] [-7.03947727e-11 -1.21927323e-10 1.03279214e-29] [ 1.40789545e-10 4.17906134e-29 -1.45297711e-31] [-7.03947727e-11 1.21927323e-10 -1.05707532e-29] [-7.03947727e-11 -1.21927323e-10 1.02724743e-29] [ 1.40789545e-10 3.95848927e-29 2.10435047e-32] [-7.03947727e-11 1.21927323e-10 -9.84994124e-30] [-7.03947727e-11 -1.21927323e-10 1.03833685e-29] [-1.40789545e-10 -4.06877530e-29 -7.64905765e-32] [ 7.03947727e-11 -1.21927323e-10 1.04044120e-29] [ 7.03947727e-11 1.21927323e-10 -9.99523895e-30] [-1.40789545e-10 -3.95848927e-29 4.08671302e-31] [ 7.03947727e-11 -1.21927323e-10 9.73904710e-30] [ 7.03947727e-11 1.21927323e-10 -1.00506860e-29] [-1.40789545e-10 -4.06877530e-29 -2.10435047e-32] [ 7.03947727e-11 -1.21927323e-10 1.04321355e-29] [ 7.03947727e-11 1.21927323e-10 -9.93979188e-30] [ 3.01097476e-10 -1.73838709e-10 1.05929288e-09] [-1.24681698e-26 3.47677418e-10 1.05929288e-09] [-3.01097476e-10 -1.73838709e-10 1.05929288e-09] [-3.01097476e-10 1.73838709e-10 -1.05929288e-09] [ 3.01097476e-10 1.73838709e-10 -1.05929288e-09] [ 5.94134935e-26 -3.47677418e-10 -1.05929288e-09] [ 3.01097476e-10 -1.73838709e-10 1.05929288e-09] [-1.24681698e-26 3.47677418e-10 1.05929288e-09] [-3.01097476e-10 -1.73838709e-10 1.05929288e-09] [-3.01097476e-10 1.73838709e-10 -1.05929288e-09] [ 3.01097476e-10 1.73838709e-10 -1.05929288e-09] [ 6.41669580e-26 -3.47677418e-10 -1.05929288e-09] [ 3.01097476e-10 -1.73838709e-10 1.05929288e-09] [-4.06942962e-26 3.47677418e-10 1.05929288e-09] [-3.01097476e-10 -1.73838709e-10 1.05929288e-09] [-3.01097476e-10 1.73838709e-10 -1.05929288e-09] [ 3.01097476e-10 1.73838709e-10 -1.05929288e-09] [ 1.24681698e-26 -3.47677418e-10 -1.05929288e-09]] stress = [ 6.68876686e-11 6.68876686e-11 1.16331819e-10 -1.52633182e-27 2.87592090e-28 -3.69153447e-26] energy per atom = -7.291562974953536 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0