element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 12:08:13 -104.459942 0.646725 BFGS: 1 12:08:13 -104.475294 0.624409 BFGS: 2 12:08:14 -104.534215 0.515580 BFGS: 3 12:08:14 -104.571069 0.419483 BFGS: 4 12:08:14 -104.601216 0.336285 BFGS: 5 12:08:14 -104.631256 0.296196 BFGS: 6 12:08:14 -104.662418 0.338692 BFGS: 7 12:08:14 -104.693965 0.382885 BFGS: 8 12:08:14 -104.724421 0.420909 BFGS: 9 12:08:14 -104.752054 0.452240 BFGS: 10 12:08:15 -104.775258 0.475782 BFGS: 11 12:08:15 -104.793056 0.488988 BFGS: 12 12:08:15 -104.806352 0.484577 BFGS: 13 12:08:15 -104.817471 0.461196 BFGS: 14 12:08:15 -104.837544 0.412995 BFGS: 15 12:08:15 -104.858097 0.365177 BFGS: 16 12:08:15 -104.878564 0.321526 BFGS: 17 12:08:15 -104.898293 0.313550 BFGS: 18 12:08:15 -104.916745 0.304982 BFGS: 19 12:08:15 -104.933490 0.283671 BFGS: 20 12:08:15 -104.948182 0.251525 BFGS: 21 12:08:15 -104.960563 0.209976 BFGS: 22 12:08:16 -104.970478 0.165616 BFGS: 23 12:08:16 -104.977752 0.152287 BFGS: 24 12:08:16 -104.981880 0.135935 BFGS: 25 12:08:16 -104.983999 0.136353 BFGS: 26 12:08:16 -104.996493 0.220075 BFGS: 27 12:08:16 -105.009493 0.296610 BFGS: 28 12:08:16 -105.028306 0.284511 BFGS: 29 12:08:16 -105.039366 0.227752 BFGS: 30 12:08:16 -105.047569 0.172385 BFGS: 31 12:08:17 -105.053938 0.125876 BFGS: 32 12:08:17 -105.058651 0.089281 BFGS: 33 12:08:17 -105.061697 0.049800 BFGS: 34 12:08:17 -105.062960 0.008936 BFGS: 35 12:08:17 -105.062997 0.005168 BFGS: 36 12:08:17 -105.063006 0.002457 BFGS: 37 12:08:17 -105.063009 0.000836 BFGS: 38 12:08:17 -105.063009 0.000573 BFGS: 39 12:08:17 -105.063009 0.000330 BFGS: 40 12:08:18 -105.063009 0.000105 BFGS: 41 12:08:18 -105.063009 0.000045 BFGS: 42 12:08:18 -105.063009 0.000015 BFGS: 43 12:08:18 -105.063009 0.000005 BFGS: 44 12:08:18 -105.063009 0.000001 BFGS: 45 12:08:18 -105.063009 0.000000 BFGS: 46 12:08:18 -105.063009 0.000000 BFGS: 47 12:08:18 -105.063009 0.000000 BFGS: 48 12:08:19 -105.063009 0.000000 Minimization converged after 48 steps. Maximum force component: 5.4064624501840956e-09 eV/Angstrom Maximum stress component: 1.1290182350275997e-10 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'] basis = [[0. 0. 0.27552414] [0.66666667 0.33333333 0.60885747] [0.33333333 0.66666667 0.9421908 ] [1. 1. 0.72447586] [0.66666667 0.33333333 0.0578092 ] [0.33333333 0.66666667 0.39114253] [0.73451102 0.77345293 0.24404816] [0.22654707 0.96105809 0.24404816] [0.03894191 0.26548898 0.24404816] [0.40117768 0.10678626 0.57738149] [0.89321374 0.29439142 0.57738149] [0.70560858 0.59882232 0.57738149] [0.06784435 0.44011959 0.91071483] [0.55988041 0.62772476 0.91071483] [0.37227524 0.93215565 0.91071483] [0.26548898 0.22654707 0.75595184] [0.77345293 0.03894191 0.75595184] [0.96105809 0.73451102 0.75595184] [0.93215565 0.55988041 0.08928517] [0.44011959 0.37227524 0.08928517] [0.62772476 0.06784435 0.08928517] [0.59882232 0.89321374 0.42261851] [0.10678626 0.70560858 0.42261851] [0.29439142 0.40117768 0.42261851]] cellpar = Cell([[9.758575325472508, -3.0631252026344906e-14, -7.093294822433721e-17], [-4.879287662736227, 8.451174136603202, -3.724750320338791e-16], [-4.160883408908761e-17, 4.588224793864575e-15, 5.38505098770767]]) forces = [[-4.17743950e-26 4.60646821e-24 5.40646245e-09] [-4.17744885e-26 4.60646800e-24 5.40646245e-09] [-4.17744885e-26 4.60646837e-24 5.40646245e-09] [ 4.17743816e-26 -4.60646782e-24 -5.40646245e-09] [ 4.17744885e-26 -4.60646837e-24 -5.40646245e-09] [ 4.17742747e-26 -4.60646800e-24 -5.40646245e-09] [-8.36452440e-10 -1.90313642e-10 1.25376884e-10] [ 5.83042669e-10 -6.29232241e-10 1.25376884e-10] [ 2.53409771e-10 8.19545883e-10 1.25376884e-10] [-8.36452440e-10 -1.90313642e-10 1.25376884e-10] [ 5.83042669e-10 -6.29232241e-10 1.25376884e-10] [ 2.53409771e-10 8.19545883e-10 1.25376884e-10] [-8.36452440e-10 -1.90313642e-10 1.25376884e-10] [ 5.83042669e-10 -6.29232241e-10 1.25376884e-10] [ 2.53409771e-10 8.19545883e-10 1.25376884e-10] [ 8.36452440e-10 1.90313642e-10 -1.25376884e-10] [-5.83042669e-10 6.29232241e-10 -1.25376884e-10] [-2.53409771e-10 -8.19545883e-10 -1.25376884e-10] [ 8.36452440e-10 1.90313642e-10 -1.25376884e-10] [-5.83042669e-10 6.29232241e-10 -1.25376884e-10] [-2.53409771e-10 -8.19545883e-10 -1.25376884e-10] [ 8.36452440e-10 1.90313642e-10 -1.25376884e-10] [-5.83042669e-10 6.29232241e-10 -1.25376884e-10] [-2.53409771e-10 -8.19545883e-10 -1.25376884e-10]] stress = [5.50398119e-11 5.50398119e-11 1.12901824e-10 2.98768321e-27 1.66381277e-26 3.20163436e-27] energy per atom = -4.377625389704641 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0