element(s): ['C'] AFLOW prototype label: A_cP20_221_gj Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.215', '0.26228631', '0.15146094'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.26228631 0.26228631 0.26228631] [0.5 0.15146094 0.15146094]] spacegroup = 221 cell = [[5.215, 0, 0], [0, 5.215, 0], [0, 0, 5.215]] ========================================= Step Time Energy fmax BFGS: 0 17:32:48 -92.679908 4.820030 BFGS: 1 17:32:49 -96.586992 7.420171 BFGS: 2 17:32:49 -100.202919 4.607722 BFGS: 3 17:32:49 -100.564883 6.611720 BFGS: 4 17:32:50 -101.626772 3.822611 BFGS: 5 17:32:50 -102.120381 2.756209 BFGS: 6 17:32:51 -102.483356 2.433008 BFGS: 7 17:32:51 -102.843660 2.392191 BFGS: 8 17:32:51 -103.206083 2.671593 BFGS: 9 17:32:51 -103.567900 2.813105 BFGS: 10 17:32:52 -103.925737 2.861309 BFGS: 11 17:32:52 -104.276495 2.844621 BFGS: 12 17:32:52 -104.617604 2.782674 BFGS: 13 17:32:52 -104.947086 2.689517 BFGS: 14 17:32:52 -105.263522 2.575311 BFGS: 15 17:32:52 -105.565968 2.447406 BFGS: 16 17:32:53 -105.853859 2.311094 BFGS: 17 17:32:53 -106.126918 2.170174 BFGS: 18 17:32:53 -106.385080 2.027362 BFGS: 19 17:32:53 -106.628433 1.884596 BFGS: 20 17:32:54 -106.857174 1.743265 BFGS: 21 17:32:54 -107.071576 1.604363 BFGS: 22 17:32:54 -107.271968 1.468612 BFGS: 23 17:32:54 -107.458718 1.336543 BFGS: 24 17:32:54 -107.632225 1.269225 BFGS: 25 17:32:55 -107.792910 1.289525 BFGS: 26 17:32:55 -107.941214 1.308539 BFGS: 27 17:32:55 -108.077592 1.326183 BFGS: 28 17:32:55 -108.202517 1.342360 BFGS: 29 17:32:56 -108.316473 1.356960 BFGS: 30 17:32:56 -108.419960 1.369857 BFGS: 31 17:32:56 -108.513488 1.380912 BFGS: 32 17:32:56 -108.597583 1.389966 BFGS: 33 17:32:56 -108.672778 1.396845 BFGS: 34 17:32:56 -108.739615 1.401354 BFGS: 35 17:32:56 -108.798638 1.403283 BFGS: 36 17:32:57 -108.850386 1.402399 BFGS: 37 17:32:57 -108.895385 1.398456 BFGS: 38 17:32:57 -108.934134 1.391192 BFGS: 39 17:32:57 -108.967093 1.380328 BFGS: 40 17:32:58 -108.994667 1.365573 BFGS: 41 17:32:58 -109.017198 1.346605 BFGS: 42 17:32:58 -109.034966 1.323038 BFGS: 43 17:32:58 -109.048228 1.294292 BFGS: 44 17:32:58 -109.056822 1.262971 BFGS: 45 17:32:59 -109.061135 1.241137 BFGS: 46 17:32:59 -109.064692 1.218754 BFGS: 47 17:32:59 -109.067050 1.207638 BFGS: 48 17:33:00 -109.069047 1.202663 BFGS: 49 17:33:00 -109.070001 1.204319 BFGS: 50 17:33:00 -109.070499 1.208115 BFGS: 51 17:33:00 -109.070603 1.209067 BFGS: 52 17:33:00 -109.071331 1.214780 BFGS: 53 17:33:00 -109.072292 1.218766 BFGS: 54 17:33:00 -109.075765 1.248493 BFGS: 55 17:33:00 -109.083831 1.288482 BFGS: 56 17:33:01 -109.103890 1.335026 BFGS: 57 17:33:01 -109.138021 1.358949 BFGS: 58 17:33:01 -109.193567 1.351794 BFGS: 59 17:33:01 -109.279293 1.300662 BFGS: 60 17:33:01 -109.409877 1.176975 BFGS: 61 17:33:02 -109.618941 0.881221 BFGS: 62 17:33:02 -109.798352 0.427530 BFGS: 63 17:33:02 -109.851270 0.177017 BFGS: 64 17:33:03 -109.868038 0.082477 BFGS: 65 17:33:03 -109.874160 0.023372 BFGS: 66 17:33:03 -109.874545 0.006472 BFGS: 67 17:33:03 -109.874567 0.000850 BFGS: 68 17:33:03 -109.874567 0.000098 BFGS: 69 17:33:04 -109.874567 0.000012 BFGS: 70 17:33:04 -109.874567 0.000002 BFGS: 71 17:33:04 -109.874567 0.000001 BFGS: 72 17:33:04 -109.874567 0.000000 Minimization converged after 72 steps. Maximum force component: 3.7077276434279354e-11 eV/Angstrom Maximum stress component: 7.790137889705697e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.26826715 0.26826715 0.26826715] [0.73173285 0.73173285 0.26826715] [0.73173285 0.26826715 0.73173285] [0.26826715 0.73173285 0.73173285] [0.26826715 0.26826715 0.73173285] [0.73173285 0.73173285 0.73173285] [0.26826715 0.73173285 0.26826715] [0.73173285 0.26826715 0.26826715] [0.5 0.15358852 0.15358852] [0.5 0.84641148 0.15358852] [0.5 0.15358852 0.84641148] [0.5 0.84641148 0.84641148] [0.15358852 0.5 0.15358852] [0.15358852 0.5 0.84641148] [0.84641148 0.5 0.15358852] [0.84641148 0.5 0.84641148] [0.15358852 0.15358852 0.5 ] [0.84641148 0.15358852 0.5 ] [0.15358852 0.84641148 0.5 ] [0.84641148 0.84641148 0.5 ]] cellpar = Cell([[5.732669401572966, 1.6554762034967596e-32, -1.652200430198179e-33], [1.4338601940014078e-32, 5.732669401572966, -3.630555497467453e-18], [1.6790317025667546e-33, -3.6305554974674544e-18, 5.732669401572966]]) forces = [[-2.88901839e-11 -2.88901839e-11 -2.88901839e-11] [ 2.88901839e-11 2.88901839e-11 -2.88901839e-11] [ 2.88901839e-11 -2.88901839e-11 2.88901839e-11] [-2.88901839e-11 2.88901839e-11 2.88901839e-11] [-2.88901839e-11 -2.88901839e-11 2.88901839e-11] [ 2.88901839e-11 2.88901839e-11 2.88901839e-11] [-2.88901839e-11 2.88901839e-11 -2.88901839e-11] [ 2.88901839e-11 -2.88901839e-11 -2.88901839e-11] [-1.88428282e-31 -3.70772764e-11 -3.70772764e-11] [-9.42141411e-32 3.70772764e-11 -3.70772764e-11] [ 9.42141411e-32 -3.70772764e-11 3.70772764e-11] [ 1.03597502e-43 3.70772764e-11 3.70772764e-11] [-3.70772764e-11 2.33945475e-29 -3.70772764e-11] [-3.70772764e-11 -2.36389154e-29 3.70772764e-11] [ 3.70772764e-11 2.36462759e-29 -3.70772764e-11] [ 3.70772764e-11 -2.35285082e-29 3.70772764e-11] [-3.70772764e-11 -3.70772764e-11 2.33069578e-29] [ 3.70772764e-11 -3.70772764e-11 2.34342941e-29] [-3.70772764e-11 3.70772764e-11 -2.33871870e-29] [ 3.70772764e-11 3.70772764e-11 -2.34931779e-29]] stress = [ 7.79013789e-13 7.79013789e-13 7.79013789e-13 3.48636509e-31 -5.00086812e-34 1.65246217e-52] energy per atom = -5.493728374944634 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0