element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:26:36 -51.468496 1.559679 BFGS: 1 16:26:36 -51.593490 1.495737 BFGS: 2 16:26:36 -51.827629 1.373204 BFGS: 3 16:26:37 -52.022052 1.321107 BFGS: 4 16:26:37 -52.190861 1.259777 BFGS: 5 16:26:37 -52.342357 1.190884 BFGS: 6 16:26:37 -52.480481 1.115992 BFGS: 7 16:26:37 -52.607589 1.036169 BFGS: 8 16:26:37 -52.725395 0.951794 BFGS: 9 16:26:37 -52.834626 0.863068 BFGS: 10 16:26:37 -52.935368 0.770069 BFGS: 11 16:26:37 -53.027276 0.672791 BFGS: 12 16:26:37 -53.109691 0.582161 BFGS: 13 16:26:37 -53.181707 0.533430 BFGS: 14 16:26:37 -53.242202 0.466806 BFGS: 15 16:26:37 -53.289817 0.380707 BFGS: 16 16:26:37 -53.322852 0.271157 BFGS: 17 16:26:37 -53.338829 0.127982 BFGS: 18 16:26:38 -53.341075 0.084334 BFGS: 19 16:26:38 -53.344148 0.052568 BFGS: 20 16:26:38 -53.344830 0.048340 BFGS: 21 16:26:38 -53.345328 0.054801 BFGS: 22 16:26:38 -53.345875 0.060438 BFGS: 23 16:26:38 -53.346404 0.057430 BFGS: 24 16:26:38 -53.346692 0.048712 BFGS: 25 16:26:38 -53.346874 0.040878 BFGS: 26 16:26:38 -53.347124 0.036386 BFGS: 27 16:26:38 -53.347546 0.041333 BFGS: 28 16:26:38 -53.348060 0.039438 BFGS: 29 16:26:38 -53.348452 0.030821 BFGS: 30 16:26:38 -53.348683 0.029184 BFGS: 31 16:26:38 -53.348913 0.028663 BFGS: 32 16:26:38 -53.349300 0.031999 BFGS: 33 16:26:38 -53.349847 0.041379 BFGS: 34 16:26:38 -53.350327 0.040764 BFGS: 35 16:26:38 -53.350536 0.025273 BFGS: 36 16:26:38 -53.350586 0.010571 BFGS: 37 16:26:38 -53.350599 0.006269 BFGS: 38 16:26:38 -53.350604 0.005041 BFGS: 39 16:26:38 -53.350607 0.005827 BFGS: 40 16:26:38 -53.350609 0.006584 BFGS: 41 16:26:38 -53.350615 0.007192 BFGS: 42 16:26:38 -53.350624 0.007081 BFGS: 43 16:26:38 -53.350635 0.005573 BFGS: 44 16:26:38 -53.350646 0.005196 BFGS: 45 16:26:38 -53.350655 0.004774 BFGS: 46 16:26:38 -53.350662 0.003802 BFGS: 47 16:26:38 -53.350667 0.002288 BFGS: 48 16:26:38 -53.350670 0.001247 BFGS: 49 16:26:38 -53.350671 0.000678 BFGS: 50 16:26:38 -53.350671 0.000417 BFGS: 51 16:26:38 -53.350671 0.000409 BFGS: 52 16:26:38 -53.350671 0.000370 BFGS: 53 16:26:38 -53.350671 0.000326 BFGS: 54 16:26:38 -53.350671 0.000265 BFGS: 55 16:26:38 -53.350671 0.000368 BFGS: 56 16:26:38 -53.350671 0.000421 BFGS: 57 16:26:38 -53.350671 0.000331 BFGS: 58 16:26:38 -53.350671 0.000162 BFGS: 59 16:26:38 -53.350671 0.000055 BFGS: 60 16:26:38 -53.350671 0.000023 BFGS: 61 16:26:38 -53.350671 0.000010 BFGS: 62 16:26:38 -53.350671 0.000001 BFGS: 63 16:26:38 -53.350671 0.000000 BFGS: 64 16:26:38 -53.350671 0.000000 BFGS: 65 16:26:38 -53.350671 0.000000 Minimization converged after 65 steps. Maximum force component: 5.968655784893696e-09 eV/Angstrom Maximum stress component: 9.644223395186082e-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'] basis = [[9.45336585e-01 4.17970456e-34 8.71270006e-01] [5.46634152e-02 5.22463070e-34 1.28729994e-01] [4.45336585e-01 5.00000000e-01 8.71270006e-01] [5.54663415e-01 5.00000000e-01 1.28729994e-01] [4.41398545e-01 1.25391137e-33 6.54662838e-01] [5.58601455e-01 1.67188182e-33 3.45337162e-01] [9.41398545e-01 5.00000000e-01 6.54662838e-01] [5.86014549e-02 5.00000000e-01 3.45337162e-01] [7.85939498e-01 8.09817758e-34 5.86436494e-02] [2.14060502e-01 3.34376364e-33 9.41356351e-01] [2.85939498e-01 5.00000000e-01 5.86436494e-02] [7.14060502e-01 5.00000000e-01 9.41356351e-01] [2.75895629e-01 8.35940911e-34 5.79957584e-01] [7.24104371e-01 1.67188182e-33 4.20042416e-01] [7.75895629e-01 5.00000000e-01 5.79957584e-01] [2.24104371e-01 5.00000000e-01 4.20042416e-01]] cellpar = Cell([[13.149920992811808, 2.799978401040909e-18, 0.07308532386157288], [8.298174620520642e-19, 3.6862508697559573, 7.560753482733514e-18], [0.7504099003405004, 1.2531180592817149e-17, 6.023854952542657]]) forces = [[ 3.35169554e-09 1.29419100e-26 5.96865578e-09] [-3.35169554e-09 -1.29419100e-26 -5.96865578e-09] [ 3.35169554e-09 1.29419100e-26 5.96865578e-09] [-3.35169554e-09 -1.29419100e-26 -5.96865578e-09] [ 2.90735842e-10 -7.00935606e-27 -3.43912411e-09] [-2.90735842e-10 7.00935606e-27 3.43912411e-09] [ 2.90735842e-10 -7.00935606e-27 -3.43912411e-09] [-2.90735842e-10 7.00935606e-27 3.43912411e-09] [-5.79098863e-10 -1.14829519e-26 -5.53060384e-09] [ 5.79098863e-10 1.14829519e-26 5.53060384e-09] [-5.79098863e-10 -1.14829519e-26 -5.53060384e-09] [ 5.79098863e-10 1.14829519e-26 5.53060384e-09] [-1.49665249e-10 -8.66060188e-27 -4.19940790e-09] [ 1.49665249e-10 8.66060188e-27 4.19940790e-09] [-1.49665249e-10 -8.66060188e-27 -4.19940790e-09] [ 1.49665249e-10 8.66060188e-27 4.19940790e-09]] stress = [ 2.89821983e-11 -5.54515914e-11 -9.64422340e-11 -9.92164159e-30 4.61383566e-11 -7.69695215e-30] energy per atom = -3.334416929657397 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0