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 16:05:33 -104.459942 0.6467 BFGS: 1 16:05:33 -104.475294 0.6244 BFGS: 2 16:05:33 -104.534215 0.5156 BFGS: 3 16:05:33 -104.571069 0.4195 BFGS: 4 16:05:33 -104.601216 0.3363 BFGS: 5 16:05:33 -104.631256 0.2962 BFGS: 6 16:05:33 -104.662418 0.3387 BFGS: 7 16:05:33 -104.693965 0.3829 BFGS: 8 16:05:33 -104.724421 0.4209 BFGS: 9 16:05:33 -104.752054 0.4522 BFGS: 10 16:05:33 -104.775258 0.4758 BFGS: 11 16:05:33 -104.793056 0.4890 BFGS: 12 16:05:33 -104.806352 0.4846 BFGS: 13 16:05:33 -104.817471 0.4612 BFGS: 14 16:05:33 -104.837544 0.4130 BFGS: 15 16:05:33 -104.858097 0.3652 BFGS: 16 16:05:33 -104.878564 0.3215 BFGS: 17 16:05:33 -104.898293 0.3136 BFGS: 18 16:05:33 -104.916745 0.3050 BFGS: 19 16:05:33 -104.933490 0.2837 BFGS: 20 16:05:33 -104.948182 0.2515 BFGS: 21 16:05:33 -104.960563 0.2100 BFGS: 22 16:05:33 -104.970478 0.1656 BFGS: 23 16:05:33 -104.977752 0.1523 BFGS: 24 16:05:33 -104.981880 0.1359 BFGS: 25 16:05:33 -104.983999 0.1364 BFGS: 26 16:05:34 -104.996493 0.2201 BFGS: 27 16:05:34 -105.009493 0.2966 BFGS: 28 16:05:34 -105.028306 0.2845 BFGS: 29 16:05:34 -105.039366 0.2278 BFGS: 30 16:05:34 -105.047569 0.1724 BFGS: 31 16:05:34 -105.053938 0.1259 BFGS: 32 16:05:34 -105.058651 0.0893 BFGS: 33 16:05:34 -105.061697 0.0498 BFGS: 34 16:05:34 -105.062960 0.0089 BFGS: 35 16:05:34 -105.062997 0.0052 BFGS: 36 16:05:34 -105.063006 0.0025 BFGS: 37 16:05:34 -105.063009 0.0008 BFGS: 38 16:05:34 -105.063009 0.0006 BFGS: 39 16:05:34 -105.063009 0.0003 BFGS: 40 16:05:34 -105.063009 0.0001 BFGS: 41 16:05:34 -105.063009 0.0000 BFGS: 42 16:05:34 -105.063009 0.0000 BFGS: 43 16:05:34 -105.063009 0.0000 BFGS: 44 16:05:34 -105.063009 0.0000 BFGS: 45 16:05:34 -105.063009 0.0000 BFGS: 46 16:05:34 -105.063009 0.0000 BFGS: 47 16:05:34 -105.063009 0.0000 BFGS: 48 16:05:34 -105.063009 0.0000 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