element(s): ['O'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: Sim_LAMMPS_Buckingham_FisherMatsubara_2005_NiO__SM_337243826931_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 14:36:19 -117.987138 40.993394 BFGS: 1 14:36:19 -124.701470 31.493659 BFGS: 2 14:36:19 -129.181123 24.921112 BFGS: 3 14:36:19 -131.097433 21.151925 BFGS: 4 14:36:19 -132.276643 18.186428 BFGS: 5 14:36:19 -132.760663 15.837136 BFGS: 6 14:36:19 -132.763413 13.847972 BFGS: 7 14:36:19 -132.458128 12.213528 BFGS: 8 14:36:19 -131.962657 10.865434 BFGS: 9 14:36:19 -131.341853 9.708744 BFGS: 10 14:36:19 -130.631260 8.690688 BFGS: 11 14:36:19 -129.845511 7.780714 BFGS: 12 14:36:19 -129.032280 6.931872 BFGS: 13 14:36:19 -128.170307 6.160640 BFGS: 14 14:36:19 -127.268940 5.456134 BFGS: 15 14:36:19 -126.335597 4.810396 BFGS: 16 14:36:19 -125.369565 4.217402 BFGS: 17 14:36:19 -124.390700 3.673409 BFGS: 18 14:36:19 -123.395317 3.173278 BFGS: 19 14:36:19 -122.451461 2.620094 BFGS: 20 14:36:19 -121.481216 2.149038 BFGS: 21 14:36:19 -120.501932 1.929871 BFGS: 22 14:36:19 -119.511713 1.720606 BFGS: 23 14:36:19 -118.514207 1.521436 BFGS: 24 14:36:19 -117.505857 1.334075 BFGS: 25 14:36:19 -116.503123 1.155277 BFGS: 26 14:36:19 -115.501829 0.986707 BFGS: 27 14:36:19 -114.504190 0.828295 BFGS: 28 14:36:19 -113.512117 0.679931 BFGS: 29 14:36:19 -112.527166 0.569424 BFGS: 30 14:36:19 -111.543784 0.675915 BFGS: 31 14:36:19 -110.578021 0.743130 BFGS: 32 14:36:19 -109.621677 0.766756 BFGS: 33 14:36:19 -108.674113 0.739374 BFGS: 34 14:36:19 -107.732575 0.643300 BFGS: 35 14:36:19 -106.998352 0.465896 BFGS: 36 14:36:19 -106.820541 0.300955 BFGS: 37 14:36:19 -106.921741 0.061777 BFGS: 38 14:36:19 -107.144506 0.016749 BFGS: 39 14:36:19 -107.242372 0.011064 BFGS: 40 14:36:20 -107.252387 0.011226 BFGS: 41 14:36:20 -107.259405 0.010523 BFGS: 42 14:36:20 -107.266313 0.010633 BFGS: 43 14:36:20 -107.265576 0.010908 BFGS: 44 14:36:20 -107.255992 0.005548 BFGS: 45 14:36:20 -107.248566 0.001048 BFGS: 46 14:36:20 -107.246936 0.000098 BFGS: 47 14:36:20 -107.246960 0.000019 BFGS: 48 14:36:20 -107.246992 0.000001 BFGS: 49 14:36:20 -107.246994 0.000000 BFGS: 50 14:36:20 -107.246996 0.000000 BFGS: 51 14:36:20 -107.246995 0.000000 BFGS: 52 14:36:20 -107.246995 0.000000 BFGS: 53 14:36:20 -107.246995 0.000000 BFGS: 54 14:36:20 -107.246995 0.000000 BFGS: 55 14:36:20 -107.246995 0.000000 BFGS: 56 14:36:20 -107.246995 0.000000 BFGS: 57 14:36:20 -107.246995 0.000000 BFGS: 58 14:36:20 -107.246995 0.000000 BFGS: 59 14:36:20 -107.246995 0.000000 BFGS: 60 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-107.246995 0.000000 BFGS: 9893 14:37:23 -107.246995 0.000000 BFGS: 9894 14:37:23 -107.246995 0.000000 BFGS: 9895 14:37:23 -107.246995 0.000000 BFGS: 9896 14:37:23 -107.246995 0.000000 BFGS: 9897 14:37:23 -107.246995 0.000000 BFGS: 9898 14:37:23 -107.246995 0.000000 BFGS: 9899 14:37:23 -107.246995 0.000000 BFGS: 9900 14:37:23 -107.246995 0.000000 BFGS: 9901 14:37:23 -107.246995 0.000000 BFGS: 9902 14:37:23 -107.246995 0.000000 BFGS: 9903 14:37:23 -107.246995 0.000000 BFGS: 9904 14:37:23 -107.246995 0.000000 BFGS: 9905 14:37:23 -107.246995 0.000000 BFGS: 9906 14:37:23 -107.246995 0.000000 BFGS: 9907 14:37:23 -107.246995 0.000000 BFGS: 9908 14:37:23 -107.246995 0.000000 BFGS: 9909 14:37:23 -107.246995 0.000000 BFGS: 9910 14:37:23 -107.246995 0.000000 BFGS: 9911 14:37:23 -107.246995 0.000000 BFGS: 9912 14:37:23 -107.246995 0.000000 BFGS: 9913 14:37:23 -107.246995 0.000000 BFGS: 9914 14:37:23 -107.246995 0.000000 BFGS: 9915 14:37:23 -107.246995 0.000000 BFGS: 9916 14:37:23 -107.246995 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-107.246995 0.000000 BFGS: 9966 14:37:23 -107.246995 0.000000 BFGS: 9967 14:37:23 -107.246995 0.000000 BFGS: 9968 14:37:23 -107.246995 0.000000 BFGS: 9969 14:37:23 -107.246995 0.000000 BFGS: 9970 14:37:23 -107.246995 0.000000 BFGS: 9971 14:37:23 -107.246995 0.000000 BFGS: 9972 14:37:23 -107.246995 0.000000 BFGS: 9973 14:37:23 -107.246995 0.000000 BFGS: 9974 14:37:23 -107.246995 0.000000 BFGS: 9975 14:37:23 -107.246995 0.000000 BFGS: 9976 14:37:23 -107.246995 0.000000 BFGS: 9977 14:37:23 -107.246995 0.000000 BFGS: 9978 14:37:23 -107.246995 0.000000 BFGS: 9979 14:37:23 -107.246995 0.000000 BFGS: 9980 14:37:23 -107.246995 0.000000 BFGS: 9981 14:37:23 -107.246995 0.000000 BFGS: 9982 14:37:23 -107.246995 0.000000 BFGS: 9983 14:37:23 -107.246995 0.000000 BFGS: 9984 14:37:23 -107.246995 0.000000 BFGS: 9985 14:37:23 -107.246995 0.000000 BFGS: 9986 14:37:23 -107.246995 0.000000 BFGS: 9987 14:37:23 -107.246995 0.000000 BFGS: 9988 14:37:23 -107.246995 0.000000 BFGS: 9989 14:37:23 -107.246995 0.000000 BFGS: 9990 14:37:23 -107.246995 0.000000 BFGS: 9991 14:37:23 -107.246995 0.000000 BFGS: 9992 14:37:23 -107.246995 0.000000 BFGS: 9993 14:37:23 -107.246995 0.000000 BFGS: 9994 14:37:23 -107.246995 0.000000 BFGS: 9995 14:37:23 -107.246995 0.000000 BFGS: 9996 14:37:23 -107.246995 0.000000 BFGS: 9997 14:37:23 -107.246995 0.000000 BFGS: 9998 14:37:23 -107.246995 0.000000 BFGS: 9999 14:37:23 -107.246995 0.000000 BFGS: 10000 14:37:23 -107.246995 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.9672116377038724e-08 eV/Angstrom Maximum stress component: 7.3503493023221674e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.62328718] [0.66666666 0.33333334 0.12328718] [0.66666666 0.33333334 0.37671282] [0.33333333 0.66666667 0.87671282]] cellpar = Cell([[3.3856362303216625, 2.4334954199739806e-17, 1.6830537565142053e-35], [-1.6928181151608312, 2.9320469834315426, 4.735414495409927e-35], [-2.5423698683520106e-35, -4.85477111433446e-34, 11.985311840577612]]) forces = [[ 5.60106530e-24 -3.55715422e-23 -4.96721164e-08] [ 2.98723483e-23 2.58702125e-23 -4.96721164e-08] [ 3.17393700e-23 2.26364359e-23 4.96721164e-08] [ 7.46808707e-24 -3.88053187e-23 4.96721164e-08]] stress = [ 7.35034930e-09 7.35034930e-09 -4.52125902e-09 3.83635018e-35 -3.48058536e-35 -2.10863489e-24] energy per atom = -26.811748673552263 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0