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 15:13:23 -104.459942 0.646725 BFGS: 1 15:13:23 -104.475294 0.624409 BFGS: 2 15:13:23 -104.534215 0.515580 BFGS: 3 15:13:23 -104.571069 0.419483 BFGS: 4 15:13:23 -104.601216 0.336285 BFGS: 5 15:13:23 -104.631256 0.296196 BFGS: 6 15:13:23 -104.662418 0.338692 BFGS: 7 15:13:23 -104.693965 0.382885 BFGS: 8 15:13:23 -104.724421 0.420909 BFGS: 9 15:13:23 -104.752054 0.452240 BFGS: 10 15:13:23 -104.775258 0.475782 BFGS: 11 15:13:23 -104.793056 0.488988 BFGS: 12 15:13:23 -104.806352 0.484577 BFGS: 13 15:13:23 -104.817471 0.461196 BFGS: 14 15:13:23 -104.837544 0.412995 BFGS: 15 15:13:23 -104.858097 0.365177 BFGS: 16 15:13:23 -104.878564 0.321526 BFGS: 17 15:13:23 -104.898293 0.313550 BFGS: 18 15:13:23 -104.916745 0.304982 BFGS: 19 15:13:23 -104.933490 0.283671 BFGS: 20 15:13:23 -104.948182 0.251525 BFGS: 21 15:13:23 -104.960563 0.209976 BFGS: 22 15:13:23 -104.970478 0.165616 BFGS: 23 15:13:23 -104.977752 0.152287 BFGS: 24 15:13:23 -104.981880 0.135935 BFGS: 25 15:13:23 -104.983999 0.136353 BFGS: 26 15:13:23 -104.996493 0.220075 BFGS: 27 15:13:23 -105.009493 0.296610 BFGS: 28 15:13:23 -105.028306 0.284511 BFGS: 29 15:13:23 -105.039366 0.227752 BFGS: 30 15:13:23 -105.047569 0.172385 BFGS: 31 15:13:23 -105.053938 0.125876 BFGS: 32 15:13:23 -105.058651 0.089281 BFGS: 33 15:13:23 -105.061697 0.049800 BFGS: 34 15:13:23 -105.062960 0.008936 BFGS: 35 15:13:23 -105.062997 0.005168 BFGS: 36 15:13:23 -105.063006 0.002457 BFGS: 37 15:13:24 -105.063009 0.000836 BFGS: 38 15:13:24 -105.063009 0.000573 BFGS: 39 15:13:24 -105.063009 0.000330 BFGS: 40 15:13:24 -105.063009 0.000105 BFGS: 41 15:13:24 -105.063009 0.000045 BFGS: 42 15:13:24 -105.063009 0.000015 BFGS: 43 15:13:24 -105.063009 0.000005 BFGS: 44 15:13:24 -105.063009 0.000001 BFGS: 45 15:13:24 -105.063009 0.000000 BFGS: 46 15:13:24 -105.063009 0.000000 BFGS: 47 15:13:24 -105.063009 0.000000 BFGS: 48 15:13:24 -105.063009 0.000000 Minimization converged after 48 steps. Maximum force component: 5.406439748436208e-09 eV/Angstrom Maximum stress component: 1.1290100104644652e-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 = [[3.07408300e-32 7.00075125e-32 2.75524136e-01] [6.66666667e-01 3.33333333e-01 6.08857469e-01] [3.33333333e-01 6.66666667e-01 9.42190803e-01] [1.00000000e+00 1.00000000e+00 7.24475864e-01] [6.66666667e-01 3.33333333e-01 5.78091974e-02] [3.33333333e-01 6.66666667e-01 3.91142531e-01] [7.34511015e-01 7.73452927e-01 2.44048161e-01] [2.26547073e-01 9.61058089e-01 2.44048161e-01] [3.89419115e-02 2.65488985e-01 2.44048161e-01] [4.01177682e-01 1.06786260e-01 5.77381494e-01] [8.93213740e-01 2.94391422e-01 5.77381494e-01] [7.05608578e-01 5.98822318e-01 5.77381494e-01] [6.78443484e-02 4.40119593e-01 9.10714828e-01] [5.59880407e-01 6.27724755e-01 9.10714828e-01] [3.72275245e-01 9.32155652e-01 9.10714828e-01] [2.65488985e-01 2.26547073e-01 7.55951839e-01] [7.73452927e-01 3.89419115e-02 7.55951839e-01] [9.61058089e-01 7.34511015e-01 7.55951839e-01] [9.32155652e-01 5.59880407e-01 8.92851724e-02] [4.40119593e-01 3.72275245e-01 8.92851724e-02] [6.27724755e-01 6.78443484e-02 8.92851724e-02] [5.98822318e-01 8.93213740e-01 4.22618506e-01] [1.06786260e-01 7.05608578e-01 4.22618506e-01] [2.94391422e-01 4.01177682e-01 4.22618506e-01]] cellpar = Cell([[9.758575325472506, 5.4766595263041495e-14, -7.093294822440809e-17], [-4.879287662736304, 8.45117413660316, -3.724750320338386e-16], [-4.1608834089088076e-17, 4.588224793864577e-15, 5.385050987707668]]) forces = [[-4.17734578e-26 4.60644755e-24 5.40643975e-09] [-4.17745269e-26 4.60644940e-24 5.40643975e-09] [-4.17743131e-26 4.60644903e-24 5.40643975e-09] [ 4.17753288e-26 -4.60644931e-24 -5.40643975e-09] [ 4.17751685e-26 -4.60644903e-24 -5.40643975e-09] [ 4.17745269e-26 -4.60644903e-24 -5.40643975e-09] [-8.36451087e-10 -1.90301804e-10 1.25375990e-10] [ 5.83031740e-10 -6.29236989e-10 1.25375990e-10] [ 2.53419347e-10 8.19538792e-10 1.25375990e-10] [-8.36451087e-10 -1.90301804e-10 1.25375990e-10] [ 5.83031740e-10 -6.29236989e-10 1.25375990e-10] [ 2.53419347e-10 8.19538792e-10 1.25375990e-10] [-8.36451087e-10 -1.90301804e-10 1.25375990e-10] [ 5.83031740e-10 -6.29236989e-10 1.25375990e-10] [ 2.53419347e-10 8.19538792e-10 1.25375990e-10] [ 8.36451087e-10 1.90301804e-10 -1.25375990e-10] [-5.83031740e-10 6.29236989e-10 -1.25375990e-10] [-2.53419347e-10 -8.19538792e-10 -1.25375990e-10] [ 8.36451087e-10 1.90301804e-10 -1.25375990e-10] [-5.83031740e-10 6.29236989e-10 -1.25375990e-10] [-2.53419347e-10 -8.19538792e-10 -1.25375990e-10] [ 8.36451087e-10 1.90301804e-10 -1.25375990e-10] [-5.83031740e-10 6.29236989e-10 -1.25375990e-10] [-2.53419347e-10 -8.19538792e-10 -1.25375990e-10]] stress = [5.50395928e-11 5.50395928e-11 1.12901001e-10 2.98749496e-27 1.66380079e-26 4.56125465e-27] energy per atom = -4.377625389704643 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0