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 14:18:56 -92.679908 4.8200 BFGS: 1 14:18:56 -96.586992 7.4202 BFGS: 2 14:18:56 -100.202919 4.6077 BFGS: 3 14:18:56 -100.564883 6.6117 BFGS: 4 14:18:56 -101.626772 3.8226 BFGS: 5 14:18:56 -102.120381 2.7562 BFGS: 6 14:18:56 -102.483356 2.4330 BFGS: 7 14:18:56 -102.843660 2.3922 BFGS: 8 14:18:56 -103.206083 2.6716 BFGS: 9 14:18:56 -103.567900 2.8131 BFGS: 10 14:18:56 -103.925737 2.8613 BFGS: 11 14:18:56 -104.276495 2.8446 BFGS: 12 14:18:56 -104.617604 2.7827 BFGS: 13 14:18:56 -104.947086 2.6895 BFGS: 14 14:18:56 -105.263522 2.5753 BFGS: 15 14:18:56 -105.565968 2.4474 BFGS: 16 14:18:56 -105.853859 2.3111 BFGS: 17 14:18:56 -106.126918 2.1702 BFGS: 18 14:18:56 -106.385080 2.0274 BFGS: 19 14:18:57 -106.628433 1.8846 BFGS: 20 14:18:57 -106.857174 1.7433 BFGS: 21 14:18:57 -107.071576 1.6044 BFGS: 22 14:18:57 -107.271968 1.4686 BFGS: 23 14:18:57 -107.458718 1.3365 BFGS: 24 14:18:57 -107.632225 1.2692 BFGS: 25 14:18:57 -107.792910 1.2895 BFGS: 26 14:18:57 -107.941214 1.3085 BFGS: 27 14:18:57 -108.077592 1.3262 BFGS: 28 14:18:57 -108.202517 1.3424 BFGS: 29 14:18:57 -108.316473 1.3570 BFGS: 30 14:18:57 -108.419960 1.3699 BFGS: 31 14:18:57 -108.513488 1.3809 BFGS: 32 14:18:57 -108.597583 1.3900 BFGS: 33 14:18:57 -108.672778 1.3968 BFGS: 34 14:18:57 -108.739615 1.4014 BFGS: 35 14:18:57 -108.798638 1.4033 BFGS: 36 14:18:57 -108.850386 1.4024 BFGS: 37 14:18:57 -108.895385 1.3985 BFGS: 38 14:18:57 -108.934134 1.3912 BFGS: 39 14:18:57 -108.967093 1.3803 BFGS: 40 14:18:57 -108.994667 1.3656 BFGS: 41 14:18:57 -109.017198 1.3466 BFGS: 42 14:18:57 -109.034966 1.3230 BFGS: 43 14:18:57 -109.048228 1.2943 BFGS: 44 14:18:57 -109.056822 1.2630 BFGS: 45 14:18:57 -109.061135 1.2411 BFGS: 46 14:18:57 -109.064692 1.2188 BFGS: 47 14:18:57 -109.067050 1.2076 BFGS: 48 14:18:57 -109.069047 1.2027 BFGS: 49 14:18:57 -109.070001 1.2043 BFGS: 50 14:18:57 -109.070499 1.2081 BFGS: 51 14:18:57 -109.070603 1.2091 BFGS: 52 14:18:57 -109.071331 1.2148 BFGS: 53 14:18:57 -109.072292 1.2188 BFGS: 54 14:18:57 -109.075765 1.2485 BFGS: 55 14:18:57 -109.083831 1.2885 BFGS: 56 14:18:57 -109.103890 1.3350 BFGS: 57 14:18:57 -109.138021 1.3589 BFGS: 58 14:18:57 -109.193567 1.3518 BFGS: 59 14:18:57 -109.279293 1.3007 BFGS: 60 14:18:57 -109.409877 1.1770 BFGS: 61 14:18:57 -109.618941 0.8812 BFGS: 62 14:18:57 -109.798352 0.4275 BFGS: 63 14:18:57 -109.851270 0.1770 BFGS: 64 14:18:57 -109.868038 0.0825 BFGS: 65 14:18:57 -109.874160 0.0234 BFGS: 66 14:18:57 -109.874545 0.0065 BFGS: 67 14:18:57 -109.874567 0.0008 BFGS: 68 14:18:57 -109.874567 0.0001 BFGS: 69 14:18:57 -109.874567 0.0000 BFGS: 70 14:18:57 -109.874567 0.0000 BFGS: 71 14:18:57 -109.874567 0.0000 BFGS: 72 14:18:57 -109.874567 0.0000 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