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_LeeHwang_2012LDA_Si__MO_517338295712_001 ==== 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 16:17:45 -45.967362 0.4045 BFGS: 1 16:17:45 -45.982550 0.3158 BFGS: 2 16:17:45 -46.007194 0.1842 BFGS: 3 16:17:45 -46.010690 0.1748 BFGS: 4 16:17:45 -46.022890 0.1493 BFGS: 5 16:17:45 -46.025928 0.1293 BFGS: 6 16:17:45 -46.029112 0.1107 BFGS: 7 16:17:45 -46.032316 0.1053 BFGS: 8 16:17:45 -46.035988 0.1166 BFGS: 9 16:17:45 -46.038018 0.0781 BFGS: 10 16:17:45 -46.038927 0.0469 BFGS: 11 16:17:45 -46.039472 0.0501 BFGS: 12 16:17:45 -46.039957 0.0394 BFGS: 13 16:17:45 -46.040267 0.0273 BFGS: 14 16:17:45 -46.040452 0.0264 BFGS: 15 16:17:45 -46.040595 0.0223 BFGS: 16 16:17:45 -46.040705 0.0147 BFGS: 17 16:17:45 -46.040750 0.0085 BFGS: 18 16:17:45 -46.040761 0.0061 BFGS: 19 16:17:45 -46.040764 0.0058 BFGS: 20 16:17:45 -46.040766 0.0056 BFGS: 21 16:17:45 -46.040769 0.0055 BFGS: 22 16:17:45 -46.040773 0.0052 BFGS: 23 16:17:45 -46.040780 0.0058 BFGS: 24 16:17:45 -46.040789 0.0064 BFGS: 25 16:17:45 -46.040800 0.0060 BFGS: 26 16:17:45 -46.040807 0.0041 BFGS: 27 16:17:45 -46.040811 0.0043 BFGS: 28 16:17:45 -46.040815 0.0034 BFGS: 29 16:17:45 -46.040818 0.0026 BFGS: 30 16:17:45 -46.040819 0.0017 BFGS: 31 16:17:45 -46.040820 0.0007 BFGS: 32 16:17:45 -46.040820 0.0005 BFGS: 33 16:17:45 -46.040820 0.0004 BFGS: 34 16:17:45 -46.040820 0.0004 BFGS: 35 16:17:45 -46.040820 0.0004 BFGS: 36 16:17:45 -46.040820 0.0003 BFGS: 37 16:17:45 -46.040820 0.0005 BFGS: 38 16:17:45 -46.040820 0.0005 BFGS: 39 16:17:45 -46.040820 0.0003 BFGS: 40 16:17:45 -46.040820 0.0001 BFGS: 41 16:17:45 -46.040820 0.0000 BFGS: 42 16:17:45 -46.040820 0.0000 BFGS: 43 16:17:46 -46.040820 0.0000 BFGS: 44 16:17:46 -46.040820 0.0000 BFGS: 45 16:17:46 -46.040820 0.0000 BFGS: 46 16:17:46 -46.040820 0.0001 BFGS: 47 16:17:46 -46.040820 0.0001 BFGS: 48 16:17:46 -46.040820 0.0000 BFGS: 49 16:17:46 -46.040820 0.0000 BFGS: 50 16:17:46 -46.040820 0.0000 BFGS: 51 16:17:46 -46.040820 0.0000 BFGS: 52 16:17:46 -46.040820 0.0000 BFGS: 53 16:17:46 -46.040820 0.0000 BFGS: 54 16:17:46 -46.040820 0.0000 Minimization converged after 54 steps. Maximum force component: 1.0949639797624435e-09 eV/Angstrom Maximum stress component: 6.877240151099134e-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 = [[0.94458252 0. 0.8728566 ] [0.05541748 0. 0.1271434 ] [0.44458252 0.5 0.8728566 ] [0.55541748 0.5 0.1271434 ] [0.44148745 0. 0.65400287] [0.55851255 0. 0.34599713] [0.94148745 0.5 0.65400287] [0.05851255 0.5 0.34599713] [0.78607669 0. 0.05834611] [0.21392331 0. 0.94165389] [0.28607669 0.5 0.05834611] [0.71392331 0.5 0.94165389] [0.27521013 0. 0.58072178] [0.72478987 0. 0.41927822] [0.77521013 0.5 0.58072178] [0.22478987 0.5 0.41927822]] cellpar = Cell([[13.796212774546323, 2.1535308363229886e-18, 0.016194016484884787], [5.981790289987737e-19, 3.834709992700733, -1.5167253951891083e-18], [0.759708330625066, -2.3604645816019806e-18, 6.277637113850311]]) forces = [[-1.36285982e-10 9.59870708e-30 -7.83261650e-11] [ 1.36285982e-10 -9.59870708e-30 7.83261650e-11] [-1.36285982e-10 9.59870708e-30 -7.83261650e-11] [ 1.36285982e-10 -9.59870708e-30 7.83261650e-11] [-6.24479378e-10 -2.40897964e-28 3.62452258e-10] [ 6.24479378e-10 2.40921597e-28 -3.62452258e-10] [-6.24479378e-10 -2.40921597e-28 3.62452258e-10] [ 6.24479378e-10 2.40921597e-28 -3.62452258e-10] [-1.09496398e-09 5.04918812e-29 -5.61879212e-10] [ 1.09496398e-09 -5.04918812e-29 5.61879212e-10] [-1.09496398e-09 5.04918812e-29 -5.61879212e-10] [ 1.09496398e-09 -5.04918812e-29 5.61879212e-10] [-2.18524080e-10 1.62574174e-28 -4.98245606e-10] [ 2.18524080e-10 -1.62574174e-28 4.98245606e-10] [-2.18524080e-10 1.62574174e-28 -4.98245606e-10] [ 2.18524080e-10 -1.62574174e-28 4.98245606e-10]] stress = [ 6.87724015e-11 3.02512278e-12 -6.31250056e-11 -9.05758525e-30 5.89138200e-11 -1.08170941e-29] energy per atom = -2.87755125391383 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0