element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 14:41:38 -305.958304 0.516656 BFGS: 1 14:41:38 -306.027625 0.442812 BFGS: 2 14:41:38 -306.264552 0.276832 BFGS: 3 14:41:38 -306.292912 0.263033 BFGS: 4 14:41:38 -306.406589 0.180586 BFGS: 5 14:41:38 -306.425704 0.181185 BFGS: 6 14:41:38 -306.441950 0.189640 BFGS: 7 14:41:38 -306.453785 0.145200 BFGS: 8 14:41:38 -306.460524 0.062646 BFGS: 9 14:41:38 -306.462328 0.048367 BFGS: 10 14:41:38 -306.463183 0.047676 BFGS: 11 14:41:38 -306.464179 0.046952 BFGS: 12 14:41:39 -306.465106 0.046524 BFGS: 13 14:41:39 -306.465695 0.046577 BFGS: 14 14:41:39 -306.466021 0.046861 BFGS: 15 14:41:39 -306.466282 0.047143 BFGS: 16 14:41:39 -306.466566 0.047272 BFGS: 17 14:41:39 -306.466912 0.047054 BFGS: 18 14:41:39 -306.467421 0.046252 BFGS: 19 14:41:39 -306.468247 0.044478 BFGS: 20 14:41:39 -306.469480 0.057370 BFGS: 21 14:41:39 -306.470938 0.060132 BFGS: 22 14:41:39 -306.472292 0.044445 BFGS: 23 14:41:39 -306.473488 0.046930 BFGS: 24 14:41:39 -306.474677 0.046192 BFGS: 25 14:41:39 -306.475767 0.041511 BFGS: 26 14:41:39 -306.476530 0.036964 BFGS: 27 14:41:39 -306.477055 0.033976 BFGS: 28 14:41:39 -306.477605 0.030560 BFGS: 29 14:41:39 -306.478392 0.033034 BFGS: 30 14:41:39 -306.479428 0.039683 BFGS: 31 14:41:39 -306.480569 0.052236 BFGS: 32 14:41:39 -306.481690 0.051946 BFGS: 33 14:41:39 -306.482755 0.038637 BFGS: 34 14:41:39 -306.483575 0.026596 BFGS: 35 14:41:39 -306.483965 0.017775 BFGS: 36 14:41:39 -306.484088 0.011492 BFGS: 37 14:41:39 -306.484138 0.011275 BFGS: 38 14:41:39 -306.484178 0.010833 BFGS: 39 14:41:39 -306.484208 0.010318 BFGS: 40 14:41:39 -306.484232 0.009831 BFGS: 41 14:41:39 -306.484258 0.009239 BFGS: 42 14:41:39 -306.484293 0.008473 BFGS: 43 14:41:39 -306.484332 0.007833 BFGS: 44 14:41:40 -306.484365 0.007277 BFGS: 45 14:41:40 -306.484393 0.006734 BFGS: 46 14:41:40 -306.484425 0.006713 BFGS: 47 14:41:40 -306.484464 0.006475 BFGS: 48 14:41:40 -306.484500 0.007585 BFGS: 49 14:41:40 -306.484528 0.006950 BFGS: 50 14:41:40 -306.484550 0.004968 BFGS: 51 14:41:40 -306.484570 0.004963 BFGS: 52 14:41:40 -306.484584 0.003256 BFGS: 53 14:41:40 -306.484589 0.002755 BFGS: 54 14:41:40 -306.484591 0.001997 BFGS: 55 14:41:40 -306.484591 0.001027 BFGS: 56 14:41:40 -306.484592 0.000263 BFGS: 57 14:41:40 -306.484592 0.000175 BFGS: 58 14:41:40 -306.484592 0.000145 BFGS: 59 14:41:40 -306.484592 0.000082 BFGS: 60 14:41:40 -306.484592 0.000031 BFGS: 61 14:41:40 -306.484592 0.000022 BFGS: 62 14:41:40 -306.484592 0.000019 BFGS: 63 14:41:40 -306.484592 0.000011 BFGS: 64 14:41:40 -306.484592 0.000006 BFGS: 65 14:41:40 -306.484592 0.000003 BFGS: 66 14:41:40 -306.484592 0.000003 BFGS: 67 14:41:40 -306.484592 0.000002 BFGS: 68 14:41:40 -306.484592 0.000001 BFGS: 69 14:41:40 -306.484592 0.000000 BFGS: 70 14:41:40 -306.484592 0.000000 BFGS: 71 14:41:40 -306.484592 0.000000 BFGS: 72 14:41:40 -306.484592 0.000000 BFGS: 73 14:41:40 -306.484592 0.000000 BFGS: 74 14:41:40 -306.484592 0.000000 BFGS: 75 14:41:40 -306.484592 0.000000 BFGS: 76 14:41:41 -306.484592 0.000000 BFGS: 77 14:41:41 -306.484592 0.000000 BFGS: 78 14:41:41 -306.484592 0.000000 BFGS: 79 14:41:41 -306.484592 0.000000 BFGS: 80 14:41:41 -306.484592 0.000000 BFGS: 81 14:41:41 -306.484592 0.000000 Minimization converged after 81 steps. Maximum force component: 8.457538530626252e-09 eV/Angstrom Maximum stress component: 2.4915998121470487e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[3.33333330e-01 6.66666670e-01 4.26228390e-01] [6.66666663e-01 3.33333337e-01 5.73771610e-01] [3.33333330e-01 6.66666670e-01 5.73932909e-01] [6.66666663e-01 3.33333337e-01 4.26067091e-01] [1.33617467e-01 8.66382533e-01 4.99992042e-01] [1.33617467e-01 2.67234943e-01 4.99992042e-01] [7.32765057e-01 8.66382533e-01 4.99992042e-01] [8.66382527e-01 1.33617473e-01 5.00007958e-01] [2.67234936e-01 1.33617473e-01 5.00007958e-01] [8.66382527e-01 7.32765064e-01 5.00007958e-01] [2.07491234e-01 7.92508766e-01 6.25520468e-01] [2.07491234e-01 4.14982479e-01 6.25520468e-01] [5.85017521e-01 7.92508766e-01 6.25520468e-01] [7.92508759e-01 2.07491241e-01 3.74479532e-01] [4.14982472e-01 2.07491241e-01 3.74479532e-01] [7.92508759e-01 5.85017528e-01 3.74479532e-01] [2.07407977e-01 7.92592023e-01 3.74464606e-01] [2.07407977e-01 4.14815965e-01 3.74464606e-01] [5.85184035e-01 7.92592023e-01 3.74464606e-01] [7.92592016e-01 2.07407984e-01 6.25535394e-01] [4.14815958e-01 2.07407984e-01 6.25535394e-01] [7.92592016e-01 5.85184042e-01 6.25535394e-01] [6.19183662e-01 9.99377891e-01 2.88762477e-01] [6.22109267e-04 6.19805782e-01 2.88762477e-01] [3.80194218e-01 3.80816338e-01 2.88762477e-01] [9.99377884e-01 6.19183669e-01 7.11237523e-01] [6.19805775e-01 6.22115934e-04 7.11237523e-01] [3.80816331e-01 3.80194225e-01 7.11237523e-01] [3.80816331e-01 6.22115934e-04 7.11237523e-01] [9.99377884e-01 3.80194225e-01 7.11237523e-01] [6.19805775e-01 6.19183669e-01 7.11237523e-01] [6.22109267e-04 3.80816338e-01 2.88762477e-01] [3.80194218e-01 9.99377891e-01 2.88762477e-01] [6.19183662e-01 6.19805782e-01 2.88762477e-01] [7.57272702e-01 7.57190570e-01 1.67347290e-01] [2.42809430e-01 8.21416465e-05 1.67347290e-01] [9.99917858e-01 2.42727298e-01 1.67347290e-01] [7.57190564e-01 7.57272709e-01 8.32652710e-01] [8.21349798e-05 2.42809436e-01 8.32652710e-01] [2.42727291e-01 9.99917865e-01 8.32652710e-01] [2.42727291e-01 2.42809436e-01 8.32652710e-01] [7.57190564e-01 9.99917865e-01 8.32652710e-01] [8.21349798e-05 7.57272709e-01 8.32652710e-01] [2.42809430e-01 2.42727298e-01 1.67347290e-01] [9.99917858e-01 7.57190570e-01 1.67347290e-01] [7.57272702e-01 8.21416465e-05 1.67347290e-01] [5.74602184e-01 9.07991519e-01 5.53353686e-02] [9.20084814e-02 6.66610676e-01 5.53353686e-02] [3.33389324e-01 4.25397816e-01 5.53353686e-02] [9.07991512e-01 5.74602191e-01 9.44664631e-01] [6.66610669e-01 9.20084880e-02 9.44664631e-01] [4.25397809e-01 3.33389331e-01 9.44664631e-01] [4.25397809e-01 9.20084880e-02 9.44664631e-01] [9.07991512e-01 3.33389331e-01 9.44664631e-01] [6.66610669e-01 5.74602191e-01 9.44664631e-01] [9.20084814e-02 4.25397816e-01 5.53353686e-02] [3.33389324e-01 9.07991519e-01 5.53353686e-02] [5.74602184e-01 6.66610676e-01 5.53353686e-02]] cellpar = Cell([[10.078359092970862, -2.169546367555086e-18, -2.105527561784771e-38], [-5.039179546485431, 8.728115002974661, -2.6762021387916224e-38], [-7.143570417391446e-37, 1.7305016711495017e-37, 16.00315100887706]]) forces = [[-4.14084556e-31 -8.60658588e-31 -5.48333788e-09] [-3.31267645e-31 -5.73772392e-31 5.48333788e-09] [-1.03521139e-30 2.86886196e-31 8.45753853e-09] [ 4.96901467e-31 -2.86886196e-31 -8.45753853e-09] [ 2.61012742e-09 -1.50695777e-09 -4.91052133e-09] [-9.78522986e-26 3.01391554e-09 -4.91052133e-09] [-2.61012742e-09 -1.50695777e-09 -4.91052133e-09] [-2.61012742e-09 1.50695777e-09 4.91052133e-09] [ 2.61012742e-09 1.50695777e-09 4.91052133e-09] [ 9.78522986e-26 -3.01391554e-09 4.91052133e-09] [ 4.00661461e-09 -2.31322002e-09 -3.49906551e-09] [-1.13527028e-25 4.62644004e-09 -3.49906551e-09] [-4.00661461e-09 -2.31322002e-09 -3.49906551e-09] [-4.00661461e-09 2.31322002e-09 3.49906551e-09] [ 4.00661461e-09 2.31322002e-09 3.49906551e-09] [-7.13653584e-25 -4.62644004e-09 3.49906551e-09] [-1.42282346e-09 8.21467506e-10 6.83475057e-09] [-1.49139900e-28 -1.64293501e-09 6.83475057e-09] [ 1.42282346e-09 8.21467506e-10 6.83475057e-09] [ 1.42282346e-09 -8.21467506e-10 -6.83475057e-09] [-1.42282346e-09 -8.21467506e-10 -6.83475057e-09] [-3.36905751e-25 1.64293501e-09 -6.83475057e-09] [ 2.31070285e-09 -4.54116585e-10 -3.96067880e-09] [-7.62074924e-10 2.22818566e-09 -3.96067880e-09] [-1.54862792e-09 -1.77406907e-09 -3.96067880e-09] [-1.54862792e-09 1.77406907e-09 3.96067880e-09] [ 2.31070285e-09 4.54116585e-10 3.96067880e-09] [-7.62074924e-10 -2.22818566e-09 3.96067880e-09] [-2.31070285e-09 4.54116585e-10 3.96067880e-09] [ 7.62074924e-10 -2.22818566e-09 3.96067880e-09] [ 1.54862792e-09 1.77406907e-09 3.96067880e-09] [ 1.54862792e-09 -1.77406907e-09 -3.96067880e-09] [-2.31070285e-09 -4.54116585e-10 -3.96067880e-09] [ 7.62074924e-10 2.22818566e-09 -3.96067880e-09] [-3.26216093e-09 2.03115622e-10 1.25971723e-09] [ 1.45517718e-09 -2.92667205e-09 1.25971723e-09] [ 1.80698375e-09 2.72355643e-09 1.25971723e-09] [ 1.80698375e-09 -2.72355643e-09 -1.25971723e-09] [-3.26216093e-09 -2.03115622e-10 -1.25971723e-09] [ 1.45517718e-09 2.92667205e-09 -1.25971723e-09] [ 3.26216093e-09 -2.03115622e-10 -1.25971723e-09] [-1.45517718e-09 2.92667205e-09 -1.25971723e-09] [-1.80698375e-09 -2.72355643e-09 -1.25971723e-09] [-1.80698375e-09 2.72355643e-09 1.25971723e-09] [ 3.26216093e-09 2.03115622e-10 1.25971723e-09] [-1.45517718e-09 -2.92667205e-09 1.25971723e-09] [ 5.18782568e-10 8.31565276e-10 -3.45147561e-10] [-9.79547938e-10 3.34962452e-11 -3.45147561e-10] [ 4.60765370e-10 -8.65061521e-10 -3.45147561e-10] [ 4.60765370e-10 8.65061521e-10 3.45147561e-10] [ 5.18782568e-10 -8.31565276e-10 3.45147561e-10] [-9.79547938e-10 -3.34962452e-11 3.45147561e-10] [-5.18782568e-10 -8.31565276e-10 3.45147561e-10] [ 9.79547938e-10 -3.34962452e-11 3.45147561e-10] [-4.60765370e-10 8.65061521e-10 3.45147561e-10] [-4.60765370e-10 -8.65061521e-10 -3.45147561e-10] [-5.18782568e-10 8.31565276e-10 -3.45147561e-10] [ 9.79547938e-10 3.34962452e-11 -3.45147561e-10]] stress = [-4.70819323e-12 -4.70819323e-12 2.49159981e-11 1.88257902e-33 3.26072252e-33 -2.79510943e-28] energy per atom = -2.1209722527428627 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0