element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 16:47:51 -51.315812 8.343783 BFGS: 1 16:47:51 -52.136000 8.131710 BFGS: 2 16:47:51 -52.917307 3.907590 BFGS: 3 16:47:51 -52.615299 3.570893 BFGS: 4 16:47:51 -52.817496 5.383547 BFGS: 5 16:47:51 -52.537583 8.446517 BFGS: 6 16:47:51 -52.943193 1.178387 BFGS: 7 16:47:51 -52.940872 1.693481 BFGS: 8 16:47:51 -52.946229 0.184364 BFGS: 9 16:47:51 -52.946795 0.184608 BFGS: 10 16:47:51 -52.953980 1.133292 BFGS: 11 16:47:51 -52.960721 1.714452 BFGS: 12 16:47:51 -52.967898 2.102211 BFGS: 13 16:47:51 -52.975437 2.399758 BFGS: 14 16:47:51 -52.983233 2.647681 BFGS: 15 16:47:51 -52.991210 2.864611 BFGS: 16 16:47:51 -52.999318 3.059736 BFGS: 17 16:47:51 -53.007521 3.237758 BFGS: 18 16:47:51 -53.015791 3.401220 BFGS: 19 16:47:51 -53.024103 3.551565 BFGS: 20 16:47:51 -53.032429 3.689617 BFGS: 21 16:47:51 -53.040742 3.815794 BFGS: 22 16:47:52 -53.049012 3.930201 BFGS: 23 16:47:52 -53.057208 4.032672 BFGS: 24 16:47:52 -53.065297 4.122759 BFGS: 25 16:47:52 -53.073243 4.199716 BFGS: 26 16:47:52 -53.081011 4.262431 BFGS: 27 16:47:52 -53.088565 4.309332 BFGS: 28 16:47:52 -53.095871 4.338236 BFGS: 29 16:47:52 -53.102898 4.346106 BFGS: 30 16:47:52 -53.109621 4.328655 BFGS: 31 16:47:52 -53.116027 4.279691 BFGS: 32 16:47:52 -53.122122 4.189940 BFGS: 33 16:47:52 -53.127938 4.044794 BFGS: 34 16:47:52 -53.133565 3.819536 BFGS: 35 16:47:52 -53.139178 3.467424 BFGS: 36 16:47:52 -53.145132 2.880802 BFGS: 37 16:47:52 -53.152148 1.662852 BFGS: 38 16:47:52 -53.156523 0.712537 BFGS: 39 16:47:52 -53.159502 0.038916 BFGS: 40 16:47:52 -53.159934 0.074696 BFGS: 41 16:47:52 -53.159967 0.013935 BFGS: 42 16:47:53 -53.159968 0.000867 BFGS: 43 16:47:53 -53.159968 0.000265 BFGS: 44 16:47:53 -53.159968 0.000498 BFGS: 45 16:47:53 -53.159968 0.000177 BFGS: 46 16:47:53 -53.159968 0.000017 BFGS: 47 16:47:53 -53.159968 0.000000 BFGS: 48 16:47:53 -53.159968 0.000000 BFGS: 49 16:47:53 -53.159968 0.000000 Minimization converged after 49 steps. Maximum force component: 2.539129012620618e-10 eV/Angstrom Maximum stress component: 1.2558803783166784e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 3.33312927e-01] [0.00000000e+00 1.00000000e+00 6.66687073e-01] [6.66666667e-01 3.33333333e-01 6.66646261e-01] [6.66666667e-01 3.33333333e-01 2.04061221e-05] [3.33333333e-01 6.66666667e-01 9.99979594e-01] [3.33333333e-01 6.66666667e-01 3.33353739e-01]] cellpar = Cell([[2.5114666095420017, -1.9129739491810945e-17, -2.7336248830802363e-16], [-1.2557333047710009, 2.1749938846197487, -2.714661803241515e-15], [-1.7932270904364735e-15, -1.6589462827394108e-14, 9.711712200435404]]) forces = [[ 4.68841010e-26 4.33731632e-25 -2.53912901e-10] [-4.68839566e-26 -4.33731823e-25 2.53912901e-10] [ 4.68839566e-26 4.33731823e-25 -2.53912901e-10] [-4.68841767e-26 -4.33731823e-25 2.53912901e-10] [ 4.68835163e-26 4.33731823e-25 -2.53912901e-10] [-4.68836952e-26 -4.33732204e-25 2.53912901e-10]] stress = [ 1.25588038e-10 1.25588038e-10 -5.00108005e-14 2.14434044e-25 2.32337359e-26 3.88002970e-26] energy per atom = -8.757103171501516 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0