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 15:10:52 -92.679908 4.820030 BFGS: 1 15:10:52 -96.586992 7.420171 BFGS: 2 15:10:52 -100.202919 4.607722 BFGS: 3 15:10:52 -100.564883 6.611720 BFGS: 4 15:10:52 -101.626772 3.822611 BFGS: 5 15:10:52 -102.120381 2.756209 BFGS: 6 15:10:52 -102.483356 2.433008 BFGS: 7 15:10:52 -102.843660 2.392191 BFGS: 8 15:10:52 -103.206083 2.671593 BFGS: 9 15:10:52 -103.567900 2.813105 BFGS: 10 15:10:52 -103.925737 2.861309 BFGS: 11 15:10:52 -104.276495 2.844621 BFGS: 12 15:10:52 -104.617604 2.782674 BFGS: 13 15:10:52 -104.947086 2.689517 BFGS: 14 15:10:52 -105.263522 2.575311 BFGS: 15 15:10:52 -105.565968 2.447406 BFGS: 16 15:10:52 -105.853859 2.311094 BFGS: 17 15:10:52 -106.126918 2.170174 BFGS: 18 15:10:52 -106.385080 2.027362 BFGS: 19 15:10:52 -106.628433 1.884596 BFGS: 20 15:10:52 -106.857174 1.743265 BFGS: 21 15:10:52 -107.071576 1.604363 BFGS: 22 15:10:52 -107.271968 1.468612 BFGS: 23 15:10:52 -107.458718 1.336543 BFGS: 24 15:10:52 -107.632225 1.269225 BFGS: 25 15:10:52 -107.792910 1.289525 BFGS: 26 15:10:52 -107.941214 1.308539 BFGS: 27 15:10:52 -108.077592 1.326183 BFGS: 28 15:10:52 -108.202517 1.342360 BFGS: 29 15:10:52 -108.316473 1.356960 BFGS: 30 15:10:52 -108.419960 1.369857 BFGS: 31 15:10:52 -108.513488 1.380912 BFGS: 32 15:10:52 -108.597583 1.389966 BFGS: 33 15:10:52 -108.672778 1.396845 BFGS: 34 15:10:52 -108.739615 1.401354 BFGS: 35 15:10:52 -108.798638 1.403283 BFGS: 36 15:10:53 -108.850386 1.402399 BFGS: 37 15:10:53 -108.895385 1.398456 BFGS: 38 15:10:53 -108.934134 1.391192 BFGS: 39 15:10:53 -108.967093 1.380328 BFGS: 40 15:10:53 -108.994667 1.365573 BFGS: 41 15:10:53 -109.017198 1.346605 BFGS: 42 15:10:53 -109.034966 1.323038 BFGS: 43 15:10:53 -109.048228 1.294292 BFGS: 44 15:10:53 -109.056822 1.262971 BFGS: 45 15:10:53 -109.061135 1.241137 BFGS: 46 15:10:53 -109.064692 1.218754 BFGS: 47 15:10:53 -109.067050 1.207638 BFGS: 48 15:10:53 -109.069047 1.202663 BFGS: 49 15:10:53 -109.070001 1.204319 BFGS: 50 15:10:53 -109.070499 1.208115 BFGS: 51 15:10:53 -109.070603 1.209067 BFGS: 52 15:10:53 -109.071331 1.214780 BFGS: 53 15:10:53 -109.072292 1.218766 BFGS: 54 15:10:53 -109.075765 1.248493 BFGS: 55 15:10:53 -109.083831 1.288482 BFGS: 56 15:10:53 -109.103890 1.335026 BFGS: 57 15:10:53 -109.138021 1.358949 BFGS: 58 15:10:53 -109.193567 1.351794 BFGS: 59 15:10:53 -109.279293 1.300662 BFGS: 60 15:10:53 -109.409877 1.176975 BFGS: 61 15:10:53 -109.618941 0.881221 BFGS: 62 15:10:53 -109.798352 0.427530 BFGS: 63 15:10:53 -109.851270 0.177017 BFGS: 64 15:10:53 -109.868038 0.082477 BFGS: 65 15:10:53 -109.874160 0.023372 BFGS: 66 15:10:53 -109.874545 0.006472 BFGS: 67 15:10:53 -109.874567 0.000850 BFGS: 68 15:10:53 -109.874567 0.000098 BFGS: 69 15:10:53 -109.874567 0.000012 BFGS: 70 15:10:53 -109.874567 0.000002 BFGS: 71 15:10:53 -109.874567 0.000001 BFGS: 72 15:10:53 -109.874567 0.000000 Minimization converged after 72 steps. Maximum force component: 3.7174173461718154e-11 eV/Angstrom Maximum stress component: 7.827372592875225e-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([[5.7326694015729664, -1.0763742591966205e-32, -3.20029120667357e-33], [-9.721049070194369e-33, 5.7326694015729664, 1.5072494227741675e-18], [3.261496530207837e-33, 1.5072494227741632e-18, 5.7326694015729664]]) forces = [[-2.88955688e-11 -2.88955688e-11 -2.88955688e-11] [ 2.88955688e-11 2.88955688e-11 -2.88955688e-11] [ 2.88955688e-11 -2.88955688e-11 2.88955688e-11] [-2.88955688e-11 2.88955688e-11 2.88955688e-11] [-2.88955688e-11 -2.88955688e-11 2.88955688e-11] [ 2.88955688e-11 2.88955688e-11 2.88955688e-11] [-2.88955688e-11 2.88955688e-11 -2.88955688e-11] [ 2.88955688e-11 -2.88955688e-11 -2.88955688e-11] [-6.47722220e-32 -3.71741735e-11 -3.71741735e-11] [ 3.53303029e-32 3.71741735e-11 -3.71741735e-11] [ 1.11879293e-31 -3.71741735e-11 3.71741735e-11] [ 1.17767676e-31 3.71741735e-11 3.71741735e-11] [-3.71741735e-11 -9.75038380e-30 -3.71741735e-11] [-3.71741735e-11 9.77393733e-30 3.71741735e-11] [ 3.71741735e-11 -9.70198865e-30 -3.71741735e-11] [ 3.71741735e-11 9.84459794e-30 3.71741735e-11] [-3.71741735e-11 -3.71741735e-11 -9.75038380e-30] [ 3.71741735e-11 -3.71741735e-11 -9.77393733e-30] [-3.71741735e-11 3.71741735e-11 9.84459794e-30] [ 3.71741735e-11 3.71741735e-11 9.84459794e-30]] stress = [ 7.82737259e-13 7.82737259e-13 7.82737259e-13 5.00799062e-31 -3.00052087e-33 -2.87039497e-51] energy per atom = -5.493728374944638 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0