element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 16:41:47 -114.484641 1.930261 BFGS: 1 16:41:47 -114.735498 1.832290 BFGS: 2 16:41:47 -115.036565 1.718292 BFGS: 3 16:41:47 -115.252334 1.695289 BFGS: 4 16:41:47 -115.440153 1.653313 BFGS: 5 16:41:47 -115.619817 1.600128 BFGS: 6 16:41:47 -115.796581 1.539235 BFGS: 7 16:41:47 -115.971255 1.472221 BFGS: 8 16:41:47 -116.142731 1.400056 BFGS: 9 16:41:47 -116.310040 1.323104 BFGS: 10 16:41:47 -116.472169 1.241459 BFGS: 11 16:41:47 -116.627991 1.155109 BFGS: 12 16:41:47 -116.776321 1.063981 BFGS: 13 16:41:47 -116.915951 0.967967 BFGS: 14 16:41:47 -117.045677 0.866933 BFGS: 15 16:41:47 -117.164312 0.760716 BFGS: 16 16:41:47 -117.270686 0.661588 BFGS: 17 16:41:47 -117.363637 0.571080 BFGS: 18 16:41:47 -117.441896 0.473660 BFGS: 19 16:41:47 -117.503921 0.369494 BFGS: 20 16:41:47 -117.548633 0.257966 BFGS: 21 16:41:47 -117.574939 0.137651 BFGS: 22 16:41:47 -117.582038 0.108648 BFGS: 23 16:41:47 -117.582387 0.106081 BFGS: 24 16:41:47 -117.584312 0.097377 BFGS: 25 16:41:47 -117.585040 0.104868 BFGS: 26 16:41:47 -117.589178 0.123563 BFGS: 27 16:41:47 -117.593437 0.123836 BFGS: 28 16:41:47 -117.597894 0.116414 BFGS: 29 16:41:47 -117.602112 0.091497 BFGS: 30 16:41:47 -117.605296 0.052096 BFGS: 31 16:41:48 -117.606117 0.021300 BFGS: 32 16:41:48 -117.606221 0.009851 BFGS: 33 16:41:48 -117.606252 0.004036 BFGS: 34 16:41:48 -117.606254 0.003757 BFGS: 35 16:41:48 -117.606255 0.003322 BFGS: 36 16:41:48 -117.606256 0.003165 BFGS: 37 16:41:48 -117.606257 0.002756 BFGS: 38 16:41:48 -117.606261 0.002771 BFGS: 39 16:41:48 -117.606268 0.003830 BFGS: 40 16:41:48 -117.606278 0.004116 BFGS: 41 16:41:48 -117.606287 0.002833 BFGS: 42 16:41:48 -117.606290 0.001083 BFGS: 43 16:41:48 -117.606291 0.000326 BFGS: 44 16:41:48 -117.606291 0.000129 BFGS: 45 16:41:48 -117.606291 0.000050 BFGS: 46 16:41:48 -117.606291 0.000007 BFGS: 47 16:41:49 -117.606291 0.000002 BFGS: 48 16:41:49 -117.606291 0.000001 BFGS: 49 16:41:49 -117.606291 0.000000 BFGS: 50 16:41:49 -117.606291 0.000000 BFGS: 51 16:41:49 -117.606291 0.000000 Minimization converged after 51 steps. Maximum force component: 2.674965991766865e-09 eV/Angstrom Maximum stress component: 1.8725098809139103e-10 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'] basis = [[1.82706324e-01 1.67210253e-01 0.00000000e+00] [8.17293676e-01 8.32789747e-01 0.00000000e+00] [8.17293676e-01 1.67210253e-01 9.95085083e-35] [1.82706324e-01 8.32789747e-01 1.46507233e-35] [6.82706324e-01 6.67210253e-01 0.00000000e+00] [3.17293676e-01 3.32789747e-01 0.00000000e+00] [3.17293676e-01 6.67210253e-01 1.01091040e-34] [6.82706324e-01 3.32789747e-01 1.84550317e-35] [1.87011465e-01 4.09307509e-01 5.00000000e-01] [8.12988535e-01 5.90692491e-01 5.00000000e-01] [8.12988535e-01 4.09307509e-01 5.00000000e-01] [1.87011465e-01 5.90692491e-01 5.00000000e-01] [6.87011465e-01 9.09307509e-01 5.00000000e-01] [3.12988535e-01 9.06924914e-02 5.00000000e-01] [3.12988535e-01 9.09307509e-01 5.00000000e-01] [6.87011465e-01 9.06924914e-02 5.00000000e-01]] cellpar = Cell([[3.9449148595916896, -2.8516108444609493e-37, 0.0], [3.087412698326025e-36, 8.124841933091497, 0.0], [0.0, 0.0, 2.395515338502505]]) forces = [[-2.67496599e-09 -3.32343986e-10 0.00000000e+00] [ 2.67496599e-09 3.32343986e-10 0.00000000e+00] [ 2.67496599e-09 -3.32343986e-10 0.00000000e+00] [-2.67496599e-09 3.32343986e-10 0.00000000e+00] [-2.67496599e-09 -3.32343986e-10 0.00000000e+00] [ 2.67496599e-09 3.32343986e-10 2.21452547e-32] [ 2.67496599e-09 -3.32343986e-10 0.00000000e+00] [-2.67496599e-09 3.32343986e-10 0.00000000e+00] [ 3.19267647e-10 8.17046375e-10 -1.47635031e-32] [-3.19267647e-10 -8.17046375e-10 0.00000000e+00] [-3.19267647e-10 8.17046375e-10 0.00000000e+00] [ 3.19267647e-10 -8.17046375e-10 0.00000000e+00] [ 3.19267647e-10 8.17046375e-10 0.00000000e+00] [-3.19267647e-10 -8.17046375e-10 0.00000000e+00] [-3.19267647e-10 8.17046375e-10 0.00000000e+00] [ 3.19267647e-10 -8.17046375e-10 0.00000000e+00]] stress = [ 1.87250988e-10 -1.26251384e-10 -7.67902852e-11 0.00000000e+00 0.00000000e+00 -2.74657592e-46] energy per atom = -7.350393167951158 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0