element(s): ['Ni'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.582', '1.5943455'] model name: Sim_LAMMPS_Buckingham_FisherMatsubara_2005_NiO__SM_337243826931_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.582, 0, 0], [-1.291, 2.2360775925714, 0], [0, 0, 4.1166]] ========================================= Step Time Energy fmax BFGS: 0 15:05:57 -72.891741 9.3662 BFGS: 1 15:05:57 -71.160871 8.0806 BFGS: 2 15:05:58 -69.515157 6.9601 BFGS: 3 15:05:58 -67.947968 5.9810 BFGS: 4 15:05:58 -66.453500 5.3718 BFGS: 5 15:05:58 -65.022602 4.3694 BFGS: 6 15:05:58 -63.659071 3.7075 BFGS: 7 15:05:58 -62.354376 3.1243 BFGS: 8 15:05:58 -61.104766 2.5331 BFGS: 9 15:05:58 -59.908364 1.7500 BFGS: 10 15:05:58 -58.768855 1.3600 BFGS: 11 15:05:58 -57.675407 1.0160 BFGS: 12 15:05:58 -56.625918 0.7118 BFGS: 13 15:05:58 -55.618670 0.4428 BFGS: 14 15:05:58 -54.652974 0.2048 BFGS: 15 15:05:58 -53.974371 0.0479 BFGS: 16 15:05:58 -53.901675 0.0301 BFGS: 17 15:05:58 -53.890970 0.0260 BFGS: 18 15:05:58 -53.861254 0.2965 BFGS: 19 15:05:58 -53.830928 0.0322 BFGS: 20 15:05:58 -53.833568 0.0176 BFGS: 21 15:05:58 -53.835627 0.0150 BFGS: 22 15:05:58 -53.838503 0.0152 BFGS: 23 15:05:58 -53.852291 0.0142 BFGS: 24 15:05:58 -53.873755 0.0104 BFGS: 25 15:05:58 -53.898424 0.0042 BFGS: 26 15:05:58 -53.905688 0.0024 BFGS: 27 15:05:58 -53.903257 0.3001 BFGS: 28 15:05:58 -53.900911 0.0100 BFGS: 29 15:05:58 -53.898940 0.0185 BFGS: 30 15:05:58 -53.900233 0.0005 BFGS: 31 15:05:58 -53.900236 0.0004 BFGS: 32 15:05:58 -53.900248 0.0004 BFGS: 33 15:05:58 -53.900297 0.0005 BFGS: 34 15:05:58 -53.900432 0.0005 BFGS: 35 15:05:58 -53.900645 0.2994 BFGS: 36 15:05:58 -53.900432 0.0004 BFGS: 37 15:05:58 -53.900433 0.0004 BFGS: 38 15:05:58 -53.900434 0.0004 BFGS: 39 15:05:58 -53.900434 0.0004 BFGS: 40 15:05:58 -53.900484 0.0004 BFGS: 41 15:05:58 -53.900578 0.0005 BFGS: 42 15:05:58 -53.900873 0.0005 BFGS: 43 15:05:58 -53.901401 0.0004 BFGS: 44 15:05:58 -53.902061 0.0002 BFGS: 45 15:05:58 -53.902380 0.0001 BFGS: 46 15:05:58 -53.902361 0.0000 BFGS: 47 15:05:58 -53.902320 0.0000 BFGS: 48 15:05:58 -53.902313 0.0000 BFGS: 49 15:05:58 -53.902312 0.0000 BFGS: 50 15:05:58 -53.902312 0.0000 BFGS: 51 15:05:58 -53.902313 0.0000 BFGS: 52 15:05:58 -53.902313 0.0000 BFGS: 53 15:05:58 -53.902313 0.0000 BFGS: 54 15:05:58 -53.902188 0.2999 BFGS: 55 15:05:58 -52.936936 0.1980 BFGS: 56 15:05:58 -53.316454 0.1224 BFGS: 57 15:05:58 -53.943197 0.0089 BFGS: 58 15:05:58 -53.900698 0.2996 BFGS: 59 15:05:58 -53.857316 0.2888 BFGS: 60 15:05:58 -52.928974 0.1984 BFGS: 61 15:05:58 -53.303918 0.1245 BFGS: 62 15:05:58 -53.944452 0.0101 BFGS: 63 15:05:58 -53.900654 0.2995 BFGS: 64 15:05:58 -53.855938 0.0108 BFGS: 65 15:05:58 -53.857430 0.0101 BFGS: 66 15:05:58 -53.875394 0.2963 BFGS: 67 15:05:58 -53.858024 0.0099 BFGS: 68 15:05:58 -53.858589 0.0097 BFGS: 69 15:05:58 -53.900663 0.0027 BFGS: 70 15:05:58 -53.901323 0.0014 BFGS: 71 15:05:58 -53.902310 0.0000 BFGS: 72 15:05:58 -53.902313 0.0000 BFGS: 73 15:05:58 -53.902313 0.0000 BFGS: 74 15:05:58 -53.902313 0.0000 BFGS: 75 15:05:58 -53.902313 0.0000 BFGS: 76 15:05:58 -53.902313 0.0000 Minimization converged after 76 steps. Maximum force component: 1.0582408844981879e-22 eV/Angstrom Maximum stress component: 4.45603726301918e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[3.462301171710525, -1.4703999018071398e-17, 3.8840703611581705e-35], [-1.7311505858552625, 2.9984407702539424, 6.574342862865438e-35], [-2.413547575377869e-35, -4.7984394722831155e-35, 5.663053710828042]]) forces = [[-1.52743915e-23 7.93680663e-23 2.08291569e-57] [-3.05487830e-23 -1.05824088e-22 -3.34839029e-57]] stress = [ 4.45603726e-10 4.45603726e-10 3.76234500e-10 6.34297459e-29 5.49317713e-29 -5.24230280e-24] energy per atom = -26.951156465505633 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0