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_2019quadratic_Si__MO_721469752060_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 15:35:58 -302.314940 0.6202 BFGS: 1 15:35:59 -302.373493 0.6025 BFGS: 2 15:35:59 -302.536660 0.5157 BFGS: 3 15:35:59 -302.576661 0.4799 BFGS: 4 15:35:59 -302.641227 0.4234 BFGS: 5 15:35:59 -302.696107 0.3761 BFGS: 6 15:35:59 -302.741313 0.3363 BFGS: 7 15:35:59 -302.777070 0.3023 BFGS: 8 15:35:59 -302.806787 0.2750 BFGS: 9 15:35:59 -302.838783 0.2454 BFGS: 10 15:35:59 -302.864496 0.2195 BFGS: 11 15:35:59 -302.882796 0.2054 BFGS: 12 15:35:59 -302.901848 0.2095 BFGS: 13 15:35:59 -302.924156 0.1813 BFGS: 14 15:35:59 -302.945368 0.1824 BFGS: 15 15:35:59 -302.964868 0.1461 BFGS: 16 15:35:59 -302.981484 0.1351 BFGS: 17 15:35:59 -302.995358 0.1341 BFGS: 18 15:35:59 -303.008709 0.1240 BFGS: 19 15:35:59 -303.023961 0.1138 BFGS: 20 15:35:59 -303.040938 0.1589 BFGS: 21 15:35:59 -303.054202 0.1372 BFGS: 22 15:35:59 -303.061890 0.1084 BFGS: 23 15:35:59 -303.067054 0.0793 BFGS: 24 15:35:59 -303.069556 0.0550 BFGS: 25 15:35:59 -303.070618 0.0530 BFGS: 26 15:35:59 -303.071048 0.0421 BFGS: 27 15:35:59 -303.071340 0.0408 BFGS: 28 15:35:59 -303.071554 0.0396 BFGS: 29 15:35:59 -303.071684 0.0392 BFGS: 30 15:35:59 -303.071781 0.0392 BFGS: 31 15:35:59 -303.071922 0.0392 BFGS: 32 15:35:59 -303.072192 0.0391 BFGS: 33 15:35:59 -303.072693 0.0395 BFGS: 34 15:36:00 -303.073476 0.0620 BFGS: 35 15:36:00 -303.074358 0.0669 BFGS: 36 15:36:00 -303.074999 0.0487 BFGS: 37 15:36:00 -303.075347 0.0273 BFGS: 38 15:36:00 -303.075600 0.0407 BFGS: 39 15:36:00 -303.075932 0.0514 BFGS: 40 15:36:00 -303.076472 0.0544 BFGS: 41 15:36:00 -303.077310 0.0442 BFGS: 42 15:36:00 -303.078262 0.0362 BFGS: 43 15:36:00 -303.079118 0.0277 BFGS: 44 15:36:00 -303.079579 0.0177 BFGS: 45 15:36:00 -303.079742 0.0115 BFGS: 46 15:36:00 -303.079819 0.0063 BFGS: 47 15:36:00 -303.079849 0.0051 BFGS: 48 15:36:00 -303.079861 0.0051 BFGS: 49 15:36:00 -303.079865 0.0029 BFGS: 50 15:36:00 -303.079867 0.0012 BFGS: 51 15:36:00 -303.079868 0.0008 BFGS: 52 15:36:00 -303.079868 0.0006 BFGS: 53 15:36:00 -303.079868 0.0003 BFGS: 54 15:36:00 -303.079868 0.0002 BFGS: 55 15:36:00 -303.079868 0.0003 BFGS: 56 15:36:00 -303.079868 0.0003 BFGS: 57 15:36:00 -303.079868 0.0002 BFGS: 58 15:36:00 -303.079868 0.0001 BFGS: 59 15:36:00 -303.079868 0.0001 BFGS: 60 15:36:00 -303.079868 0.0001 BFGS: 61 15:36:00 -303.079868 0.0000 BFGS: 62 15:36:00 -303.079868 0.0000 BFGS: 63 15:36:00 -303.079868 0.0000 BFGS: 64 15:36:00 -303.079868 0.0000 BFGS: 65 15:36:00 -303.079868 0.0000 BFGS: 66 15:36:00 -303.079868 0.0000 BFGS: 67 15:36:00 -303.079868 0.0000 BFGS: 68 15:36:01 -303.079868 0.0000 BFGS: 69 15:36:01 -303.079868 0.0000 BFGS: 70 15:36:01 -303.079868 0.0000 BFGS: 71 15:36:01 -303.079868 0.0000 BFGS: 72 15:36:01 -303.079868 0.0000 Minimization converged after 72 steps. Maximum force component: 9.329783627201707e-09 eV/Angstrom Maximum stress component: 2.746697052059994e-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 4.26700468e-01] [6.66666663e-01 3.33333337e-01 5.73299532e-01] [3.33333330e-01 6.66666670e-01 5.73485768e-01] [6.66666663e-01 3.33333337e-01 4.26514232e-01] [1.32595221e-01 8.67404779e-01 5.00021178e-01] [1.32595221e-01 2.65190451e-01 5.00021178e-01] [7.34809549e-01 8.67404779e-01 5.00021178e-01] [8.67404773e-01 1.32595227e-01 4.99978822e-01] [2.65190445e-01 1.32595227e-01 4.99978822e-01] [8.67404773e-01 7.34809555e-01 4.99978822e-01] [2.08190513e-01 7.91809487e-01 6.22859912e-01] [2.08190513e-01 4.16381035e-01 6.22859912e-01] [5.83618965e-01 7.91809487e-01 6.22859912e-01] [7.91809481e-01 2.08190519e-01 3.77140088e-01] [4.16381028e-01 2.08190519e-01 3.77140088e-01] [7.91809481e-01 5.83618972e-01 3.77140088e-01] [2.08237010e-01 7.91762990e-01 3.77189914e-01] [2.08237010e-01 4.16474030e-01 3.77189914e-01] [5.83525970e-01 7.91762990e-01 3.77189914e-01] [7.91762983e-01 2.08237017e-01 6.22810086e-01] [4.16474024e-01 2.08237017e-01 6.22810086e-01] [7.91762983e-01 5.83525976e-01 6.22810086e-01] [6.18856979e-01 9.99448257e-01 2.93758245e-01] [5.51742654e-04 6.19408732e-01 2.93758245e-01] [3.80591268e-01 3.81143021e-01 2.93758245e-01] [9.99448251e-01 6.18856986e-01 7.06241755e-01] [6.19408725e-01 5.51749320e-04 7.06241755e-01] [3.81143014e-01 3.80591275e-01 7.06241755e-01] [3.81143014e-01 5.51749320e-04 7.06241755e-01] [9.99448251e-01 3.80591275e-01 7.06241755e-01] [6.19408725e-01 6.18856986e-01 7.06241755e-01] [5.51742654e-04 3.81143021e-01 2.93758245e-01] [3.80591268e-01 9.99448257e-01 2.93758245e-01] [6.18856979e-01 6.19408732e-01 2.93758245e-01] [7.56311614e-01 7.57832454e-01 1.72193293e-01] [2.42167546e-01 9.98479171e-01 1.72193293e-01] [1.52082940e-03 2.43688386e-01 1.72193293e-01] [7.57832447e-01 7.56311621e-01 8.27806707e-01] [9.98479164e-01 2.42167553e-01 8.27806707e-01] [2.43688379e-01 1.52083607e-03 8.27806707e-01] [2.43688379e-01 2.42167553e-01 8.27806707e-01] [7.57832447e-01 1.52083607e-03 8.27806707e-01] [9.98479164e-01 7.56311621e-01 8.27806707e-01] [2.42167546e-01 2.43688386e-01 1.72193293e-01] [1.52082940e-03 7.57832454e-01 1.72193293e-01] [7.56311614e-01 9.98479171e-01 1.72193293e-01] [5.77113958e-01 9.10399612e-01 5.78465227e-02] [8.96003882e-02 6.66714356e-01 5.78465227e-02] [3.33285644e-01 4.22886042e-01 5.78465227e-02] [9.10399605e-01 5.77113965e-01 9.42153477e-01] [6.66714349e-01 8.96003949e-02 9.42153477e-01] [4.22886035e-01 3.33285651e-01 9.42153477e-01] [4.22886035e-01 8.96003949e-02 9.42153477e-01] [9.10399605e-01 3.33285651e-01 9.42153477e-01] [6.66714349e-01 5.77113965e-01 9.42153477e-01] [8.96003882e-02 4.22886042e-01 5.78465227e-02] [3.33285644e-01 9.10399612e-01 5.78465227e-02] [5.77113958e-01 6.66714356e-01 5.78465227e-02]] cellpar = Cell([[10.202023442792921, -1.1036943204596793e-17, -1.0515820075428183e-38], [-5.1010117213964605, 8.835211471463047, -1.366247807225458e-38], [1.016665658399505e-36, 4.358246539563736e-36, 16.121592825520374]]) forces = [[-8.38330984e-32 -1.55286851e-45 -5.74455249e-09] [ 1.67666197e-31 -2.90406372e-31 5.74455249e-09] [-1.67666197e-31 -2.27810825e-45 -8.42762278e-09] [ 5.26812093e-46 -1.45203186e-31 8.42762278e-09] [ 4.85972567e-10 -2.80576392e-10 -9.32978363e-09] [-1.84667992e-26 5.61152785e-10 -9.32978363e-09] [-4.85972567e-10 -2.80576392e-10 -9.32978363e-09] [-4.85972567e-10 2.80576392e-10 9.32978363e-09] [ 4.85972567e-10 2.80576392e-10 9.32978363e-09] [ 1.84667992e-26 -5.61152785e-10 9.32978363e-09] [-2.70230427e-09 1.56017610e-09 5.71733959e-09] [-5.03619112e-25 -3.12035219e-09 5.71733959e-09] [ 2.70230427e-09 1.56017610e-09 5.71733959e-09] [ 2.70230427e-09 -1.56017610e-09 -5.71733959e-09] [-2.70230427e-09 -1.56017610e-09 -5.71733959e-09] [ 5.03619112e-25 3.12035219e-09 -5.71733959e-09] [ 1.77490325e-09 -1.02474087e-09 7.70589436e-09] [-7.27662341e-26 2.04948174e-09 7.70589436e-09] [-1.77490325e-09 -1.02474087e-09 7.70589436e-09] [-1.77490325e-09 1.02474087e-09 -7.70589436e-09] [ 1.77490325e-09 1.02474087e-09 -7.70589436e-09] [ 7.27662341e-26 -2.04948174e-09 -7.70589436e-09] [-2.75537914e-10 -4.93411515e-10 -1.45812931e-09] [ 5.65075863e-10 8.08292388e-12 -1.45812931e-09] [-2.89537949e-10 4.85328591e-10 -1.45812931e-09] [-2.89537949e-10 -4.85328591e-10 1.45812931e-09] [-2.75537914e-10 4.93411515e-10 1.45812931e-09] [ 5.65075863e-10 -8.08292388e-12 1.45812931e-09] [ 2.75537914e-10 4.93411515e-10 1.45812931e-09] [-5.65075863e-10 -8.08292388e-12 1.45812931e-09] [ 2.89537949e-10 -4.85328591e-10 1.45812931e-09] [ 2.89537949e-10 4.85328591e-10 -1.45812931e-09] [ 2.75537914e-10 -4.93411515e-10 -1.45812931e-09] [-5.65075863e-10 8.08292388e-12 -1.45812931e-09] [ 4.36108361e-09 -4.04365855e-09 6.19876661e-10] [ 1.32136922e-09 5.79863847e-09 6.19876661e-10] [-5.68245283e-09 -1.75497992e-09 6.19876661e-10] [-5.68245283e-09 1.75497992e-09 -6.19876661e-10] [ 4.36108361e-09 4.04365855e-09 -6.19876661e-10] [ 1.32136922e-09 -5.79863847e-09 -6.19876661e-10] [-4.36108361e-09 4.04365855e-09 -6.19876661e-10] [-1.32136922e-09 -5.79863847e-09 -6.19876661e-10] [ 5.68245283e-09 1.75497992e-09 -6.19876661e-10] [ 5.68245283e-09 -1.75497992e-09 6.19876661e-10] [-4.36108361e-09 -4.04365855e-09 6.19876661e-10] [-1.32136922e-09 5.79863847e-09 6.19876661e-10] [-9.09330019e-10 2.53405646e-09 -1.46514868e-09] [-1.73989226e-09 -2.05453113e-09 -1.46514868e-09] [ 2.64922228e-09 -4.79525332e-10 -1.46514868e-09] [ 2.64922228e-09 4.79525332e-10 1.46514868e-09] [-9.09330019e-10 -2.53405646e-09 1.46514868e-09] [-1.73989226e-09 2.05453113e-09 1.46514868e-09] [ 9.09330019e-10 -2.53405646e-09 1.46514868e-09] [ 1.73989226e-09 2.05453113e-09 1.46514868e-09] [-2.64922228e-09 4.79525332e-10 1.46514868e-09] [-2.64922228e-09 -4.79525332e-10 -1.46514868e-09] [ 9.09330019e-10 2.53405646e-09 -1.46514868e-09] [ 1.73989226e-09 -2.05453113e-09 -1.46514868e-09]] stress = [-2.74669705e-11 -2.74669705e-11 1.27645086e-11 3.69219200e-33 6.39506414e-33 2.93505898e-27] energy per atom = -2.0645578476167588 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0