element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 16:39:15 -149.533844 1.675917 BFGS: 1 16:39:15 -149.693331 1.658324 BFGS: 2 16:39:15 -149.990306 1.622195 BFGS: 3 16:39:15 -150.255653 1.586477 BFGS: 4 16:39:15 -150.498602 1.551178 BFGS: 5 16:39:15 -150.725142 1.516278 BFGS: 6 16:39:15 -150.939327 1.481743 BFGS: 7 16:39:15 -151.143980 1.447535 BFGS: 8 16:39:15 -151.341103 1.413613 BFGS: 9 16:39:15 -151.532139 1.379943 BFGS: 10 16:39:15 -151.718132 1.346490 BFGS: 11 16:39:15 -151.899842 1.313222 BFGS: 12 16:39:15 -152.077818 1.280113 BFGS: 13 16:39:15 -152.252456 1.247137 BFGS: 14 16:39:15 -152.424033 1.214270 BFGS: 15 16:39:15 -152.592737 1.181493 BFGS: 16 16:39:15 -152.758687 1.148785 BFGS: 17 16:39:15 -152.921945 1.116130 BFGS: 18 16:39:15 -153.082531 1.083511 BFGS: 19 16:39:15 -153.240430 1.050913 BFGS: 20 16:39:15 -153.395597 1.018323 BFGS: 21 16:39:15 -153.547966 0.985726 BFGS: 22 16:39:15 -153.697451 0.953112 BFGS: 23 16:39:15 -153.843950 0.920467 BFGS: 24 16:39:15 -153.987349 0.887782 BFGS: 25 16:39:15 -154.127523 0.855045 BFGS: 26 16:39:15 -154.264339 0.822246 BFGS: 27 16:39:15 -154.397655 0.789376 BFGS: 28 16:39:15 -154.527327 0.756425 BFGS: 29 16:39:15 -154.653202 0.723385 BFGS: 30 16:39:15 -154.775129 0.690248 BFGS: 31 16:39:15 -154.892948 0.657005 BFGS: 32 16:39:15 -155.006503 0.623649 BFGS: 33 16:39:15 -155.115632 0.590172 BFGS: 34 16:39:16 -155.220175 0.556568 BFGS: 35 16:39:16 -155.319969 0.522831 BFGS: 36 16:39:16 -155.414852 0.488953 BFGS: 37 16:39:16 -155.504660 0.454930 BFGS: 38 16:39:16 -155.589229 0.420755 BFGS: 39 16:39:16 -155.668395 0.386425 BFGS: 40 16:39:16 -155.741991 0.351935 BFGS: 41 16:39:16 -155.809850 0.317281 BFGS: 42 16:39:16 -155.871803 0.282459 BFGS: 43 16:39:16 -155.927674 0.255261 BFGS: 44 16:39:16 -155.977287 0.229599 BFGS: 45 16:39:16 -156.020456 0.202652 BFGS: 46 16:39:16 -156.056986 0.174318 BFGS: 47 16:39:16 -156.086666 0.144440 BFGS: 48 16:39:17 -156.109262 0.112755 BFGS: 49 16:39:17 -156.124496 0.078759 BFGS: 50 16:39:17 -156.132000 0.041172 BFGS: 51 16:39:17 -156.132833 0.023937 BFGS: 52 16:39:17 -156.133049 0.018452 BFGS: 53 16:39:17 -156.133596 0.006308 BFGS: 54 16:39:17 -156.133664 0.001667 BFGS: 55 16:39:17 -156.133671 0.000343 BFGS: 56 16:39:18 -156.133671 0.000182 BFGS: 57 16:39:18 -156.133671 0.000113 BFGS: 58 16:39:18 -156.133671 0.000034 BFGS: 59 16:39:18 -156.133671 0.000013 BFGS: 60 16:39:18 -156.133671 0.000008 BFGS: 61 16:39:18 -156.133671 0.000003 BFGS: 62 16:39:18 -156.133671 0.000001 BFGS: 63 16:39:18 -156.133671 0.000000 BFGS: 64 16:39:18 -156.133671 0.000000 BFGS: 65 16:39:18 -156.133671 0.000000 Minimization converged after 65 steps. Maximum force component: 3.926623059905338e-09 eV/Angstrom Maximum stress component: 1.516713472538342e-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'] basis = [[2.50000000e-01 7.96126212e-35 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 7.96126212e-35] [2.96616408e-36 5.00000000e-01 2.50000000e-01] [3.89646088e-36 5.00000000e-01 7.50000000e-01] [6.83639887e-01 6.83639887e-01 6.83639887e-01] [3.16360113e-01 3.16360113e-01 6.83639887e-01] [3.16360113e-01 6.83639887e-01 3.16360113e-01] [6.83639887e-01 3.16360113e-01 3.16360113e-01] [1.83639887e-01 1.83639887e-01 8.16360113e-01] [8.16360113e-01 8.16360113e-01 8.16360113e-01] [1.83639887e-01 8.16360113e-01 1.83639887e-01] [8.16360113e-01 1.83639887e-01 1.83639887e-01] [3.16360113e-01 3.16360113e-01 3.16360113e-01] [6.83639887e-01 6.83639887e-01 3.16360113e-01] [6.83639887e-01 3.16360113e-01 6.83639887e-01] [3.16360113e-01 6.83639887e-01 6.83639887e-01] [8.16360113e-01 8.16360113e-01 1.83639887e-01] [1.83639887e-01 1.83639887e-01 1.83639887e-01] [8.16360113e-01 1.83639887e-01 8.16360113e-01] [1.83639887e-01 8.16360113e-01 8.16360113e-01] [0.00000000e+00 3.07388158e-01 1.17549180e-01] [1.07553236e-36 6.92611842e-01 1.17549180e-01] [1.94720144e-36 3.07388158e-01 8.82450820e-01] [4.61252548e-37 6.92611842e-01 8.82450820e-01] [1.17549180e-01 1.39322087e-34 3.07388158e-01] [1.17549180e-01 1.59225242e-34 6.92611842e-01] [8.82450820e-01 1.19418932e-34 3.07388158e-01] [8.82450820e-01 2.38837864e-34 6.92611842e-01] [3.07388158e-01 1.17549180e-01 9.95157765e-36] [6.92611842e-01 1.17549180e-01 0.00000000e+00] [3.07388158e-01 8.82450820e-01 0.00000000e+00] [6.92611842e-01 8.82450820e-01 0.00000000e+00] [8.07388158e-01 5.00000000e-01 3.82450820e-01] [1.92611842e-01 5.00000000e-01 3.82450820e-01] [8.07388158e-01 5.00000000e-01 6.17549180e-01] [1.92611842e-01 5.00000000e-01 6.17549180e-01] [5.00000000e-01 6.17549180e-01 1.92611842e-01] [5.00000000e-01 6.17549180e-01 8.07388158e-01] [5.00000000e-01 3.82450820e-01 1.92611842e-01] [5.00000000e-01 3.82450820e-01 8.07388158e-01] [6.17549180e-01 8.07388158e-01 5.00000000e-01] [6.17549180e-01 1.92611842e-01 5.00000000e-01] [3.82450820e-01 8.07388158e-01 5.00000000e-01] [3.82450820e-01 1.92611842e-01 5.00000000e-01]] cellpar = Cell([[9.676505638084164, 5.743121785425428e-32, -2.376609824411478e-32], [1.3621618524577289e-31, 9.676505638084164, 4.7476128001848344e-18], [1.0453425623918473e-31, 4.7476128001847566e-18, 9.676505638084164]]) forces = [[-1.98786901e-32 -1.59029521e-31 -3.97573802e-32] [-1.98786901e-32 -1.59029521e-31 -3.97573802e-32] [-3.97573802e-32 -7.80251277e-50 -1.59029521e-31] [ 3.97573802e-32 -7.95147604e-32 -1.59029521e-31] [-7.95147604e-32 -3.97573802e-32 1.98786901e-32] [-7.95147604e-32 3.97573802e-32 -7.95147604e-32] [ 2.66834793e-09 2.66834793e-09 2.66834793e-09] [-2.66834793e-09 -2.66834793e-09 2.66834793e-09] [-2.66834793e-09 2.66834793e-09 -2.66834793e-09] [ 2.66834793e-09 -2.66834793e-09 -2.66834793e-09] [ 2.66834793e-09 2.66834793e-09 -2.66834793e-09] [-2.66834793e-09 -2.66834793e-09 -2.66834793e-09] [ 2.66834793e-09 -2.66834793e-09 2.66834793e-09] [-2.66834793e-09 2.66834793e-09 2.66834793e-09] [-2.66834793e-09 -2.66834793e-09 -2.66834793e-09] [ 2.66834793e-09 2.66834793e-09 -2.66834793e-09] [ 2.66834793e-09 -2.66834793e-09 2.66834793e-09] [-2.66834793e-09 2.66834793e-09 2.66834793e-09] [-2.66834793e-09 -2.66834793e-09 2.66834793e-09] [ 2.66834793e-09 2.66834793e-09 2.66834793e-09] [-2.66834793e-09 2.66834793e-09 -2.66834793e-09] [ 2.66834793e-09 -2.66834793e-09 -2.66834793e-09] [-2.56194266e-41 -3.92662306e-09 2.74515837e-09] [ 8.49307316e-41 3.92662306e-09 2.74515837e-09] [-8.49307316e-41 -3.92662306e-09 -2.74515837e-09] [ 2.56194266e-41 3.92662306e-09 -2.74515837e-09] [ 2.74515837e-09 -1.92653077e-27 -3.92662306e-09] [ 2.74515837e-09 1.92653077e-27 3.92662306e-09] [-2.74515837e-09 -1.92653077e-27 -3.92662306e-09] [-2.74515837e-09 1.92653077e-27 3.92662306e-09] [-3.92662306e-09 2.74515837e-09 1.34686523e-27] [ 3.92662306e-09 2.74515837e-09 1.34686523e-27] [-3.92662306e-09 -2.74515837e-09 -1.34686523e-27] [ 3.92662306e-09 -2.74515837e-09 -1.34686523e-27] [-3.92662306e-09 -1.34686523e-27 -2.74515837e-09] [ 3.92662306e-09 -1.34686523e-27 -2.74515837e-09] [-3.92662306e-09 1.34686523e-27 2.74515837e-09] [ 3.92662306e-09 1.34686523e-27 2.74515837e-09] [ 8.10624880e-41 2.74515837e-09 3.92662306e-09] [-3.77529051e-42 2.74515837e-09 -3.92662306e-09] [ 3.77529051e-42 -2.74515837e-09 3.92662306e-09] [-8.10624880e-41 -2.74515837e-09 -3.92662306e-09] [ 2.74515837e-09 -3.92662306e-09 -1.92653077e-27] [ 2.74515837e-09 3.92662306e-09 1.92653077e-27] [-2.74515837e-09 -3.92662306e-09 -1.92653077e-27] [-2.74515837e-09 3.92662306e-09 1.92653077e-27]] stress = [ 1.51671347e-11 1.51671347e-11 1.51671347e-11 5.59044116e-28 -8.77590862e-35 -5.53501781e-51] energy per atom = -3.3942102456499423 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0