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 13:46:39 -302.314940 0.620164 BFGS: 1 13:46:40 -302.373493 0.602526 BFGS: 2 13:46:40 -302.536660 0.515709 BFGS: 3 13:46:41 -302.576661 0.479905 BFGS: 4 13:46:42 -302.641227 0.423404 BFGS: 5 13:46:42 -302.696107 0.376093 BFGS: 6 13:46:42 -302.741313 0.336333 BFGS: 7 13:46:43 -302.777070 0.302292 BFGS: 8 13:46:44 -302.806787 0.274965 BFGS: 9 13:46:45 -302.838783 0.245422 BFGS: 10 13:46:45 -302.864496 0.219497 BFGS: 11 13:46:45 -302.882796 0.205352 BFGS: 12 13:46:46 -302.901848 0.209510 BFGS: 13 13:46:46 -302.924156 0.181341 BFGS: 14 13:46:47 -302.945368 0.182393 BFGS: 15 13:46:48 -302.964868 0.146081 BFGS: 16 13:46:48 -302.981484 0.135071 BFGS: 17 13:46:48 -302.995358 0.134070 BFGS: 18 13:46:49 -303.008709 0.123960 BFGS: 19 13:46:49 -303.023961 0.113788 BFGS: 20 13:46:50 -303.040938 0.158912 BFGS: 21 13:46:50 -303.054202 0.137230 BFGS: 22 13:46:51 -303.061890 0.108406 BFGS: 23 13:46:51 -303.067054 0.079297 BFGS: 24 13:46:52 -303.069556 0.055035 BFGS: 25 13:46:53 -303.070618 0.053048 BFGS: 26 13:46:53 -303.071048 0.042139 BFGS: 27 13:46:54 -303.071340 0.040774 BFGS: 28 13:46:54 -303.071554 0.039625 BFGS: 29 13:46:55 -303.071684 0.039189 BFGS: 30 13:46:56 -303.071781 0.039183 BFGS: 31 13:46:56 -303.071922 0.039243 BFGS: 32 13:46:57 -303.072192 0.039078 BFGS: 33 13:46:57 -303.072693 0.039496 BFGS: 34 13:46:58 -303.073476 0.061970 BFGS: 35 13:46:58 -303.074358 0.066887 BFGS: 36 13:46:59 -303.074999 0.048676 BFGS: 37 13:46:59 -303.075347 0.027260 BFGS: 38 13:47:00 -303.075600 0.040730 BFGS: 39 13:47:00 -303.075932 0.051376 BFGS: 40 13:47:01 -303.076472 0.054367 BFGS: 41 13:47:02 -303.077310 0.044232 BFGS: 42 13:47:02 -303.078262 0.036184 BFGS: 43 13:47:03 -303.079118 0.027656 BFGS: 44 13:47:03 -303.079579 0.017677 BFGS: 45 13:47:04 -303.079742 0.011500 BFGS: 46 13:47:05 -303.079819 0.006277 BFGS: 47 13:47:05 -303.079849 0.005121 BFGS: 48 13:47:06 -303.079861 0.005147 BFGS: 49 13:47:07 -303.079865 0.002910 BFGS: 50 13:47:07 -303.079867 0.001176 BFGS: 51 13:47:08 -303.079868 0.000817 BFGS: 52 13:47:09 -303.079868 0.000648 BFGS: 53 13:47:09 -303.079868 0.000341 BFGS: 54 13:47:10 -303.079868 0.000237 BFGS: 55 13:47:11 -303.079868 0.000314 BFGS: 56 13:47:11 -303.079868 0.000299 BFGS: 57 13:47:12 -303.079868 0.000195 BFGS: 58 13:47:13 -303.079868 0.000090 BFGS: 59 13:47:13 -303.079868 0.000098 BFGS: 60 13:47:14 -303.079868 0.000066 BFGS: 61 13:47:14 -303.079868 0.000027 BFGS: 62 13:47:15 -303.079868 0.000011 BFGS: 63 13:47:15 -303.079868 0.000006 BFGS: 64 13:47:16 -303.079868 0.000003 BFGS: 65 13:47:17 -303.079868 0.000002 BFGS: 66 13:47:17 -303.079868 0.000001 BFGS: 67 13:47:18 -303.079868 0.000000 BFGS: 68 13:47:18 -303.079868 0.000000 BFGS: 69 13:47:19 -303.079868 0.000000 BFGS: 70 13:47:20 -303.079868 0.000000 BFGS: 71 13:47:20 -303.079868 0.000000 BFGS: 72 13:47:21 -303.079868 0.000000 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