element(s): ['C', 'Fe'] AFLOW prototype label: A3B7_hP20_186_c_b2c Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.381', '0.60928059', '0.88950387', '0.18622834', '0.68382584', '0.54203935', '0.8963373', '0.12643743', '0.10491075'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.18622834 0.81377166 0.68382584] [0.33333333 0.66666667 0.88950387] [0.54203935 0.45796065 0.8963373 ] [0.12643743 0.87356257 0.10491075]] spacegroup = 186 cell = [[7.381, 0, 0], [-3.6905, 6.3921335053329, 0], [0, 0, 4.4971]] ========================================= Step Time Energy fmax BFGS: 0 16:07:07 -127.383705 10.9007 BFGS: 1 16:07:07 -129.233013 10.4125 BFGS: 2 16:07:07 -130.863922 10.0196 BFGS: 3 16:07:07 -132.349807 9.6899 BFGS: 4 16:07:07 -133.720316 9.4099 BFGS: 5 16:07:07 -134.992193 9.1677 BFGS: 6 16:07:07 -136.177763 8.9480 BFGS: 7 16:07:07 -137.287510 8.7325 BFGS: 8 16:07:07 -138.330368 8.5060 BFGS: 9 16:07:07 -139.313818 8.2636 BFGS: 10 16:07:07 -140.244105 8.0094 BFGS: 11 16:07:07 -141.126184 7.7509 BFGS: 12 16:07:07 -141.963959 7.4935 BFGS: 13 16:07:07 -142.760737 7.2403 BFGS: 14 16:07:07 -143.519447 6.9924 BFGS: 15 16:07:07 -144.242663 6.7502 BFGS: 16 16:07:07 -144.932602 6.5135 BFGS: 17 16:07:07 -145.591189 6.2820 BFGS: 18 16:07:07 -146.220089 6.0553 BFGS: 19 16:07:07 -146.820755 5.8331 BFGS: 20 16:07:07 -147.394470 5.6152 BFGS: 21 16:07:07 -147.942372 5.4013 BFGS: 22 16:07:07 -148.465482 5.1914 BFGS: 23 16:07:07 -148.964716 4.9853 BFGS: 24 16:07:07 -149.440909 4.7830 BFGS: 25 16:07:07 -149.894820 4.5843 BFGS: 26 16:07:07 -150.327146 4.3893 BFGS: 27 16:07:07 -150.738537 4.1979 BFGS: 28 16:07:07 -151.129596 4.0101 BFGS: 29 16:07:07 -151.500896 3.8258 BFGS: 30 16:07:07 -151.852952 3.6449 BFGS: 31 16:07:07 -152.186256 3.4673 BFGS: 32 16:07:07 -152.501285 3.2931 BFGS: 33 16:07:07 -152.798496 3.1223 BFGS: 34 16:07:07 -153.078329 2.9547 BFGS: 35 16:07:07 -153.341211 2.7905 BFGS: 36 16:07:07 -153.587555 2.6294 BFGS: 37 16:07:07 -153.817765 2.4716 BFGS: 38 16:07:07 -154.032236 2.3170 BFGS: 39 16:07:07 -154.231356 2.1656 BFGS: 40 16:07:07 -154.415508 2.0173 BFGS: 41 16:07:07 -154.585071 1.8722 BFGS: 42 16:07:07 -154.740421 1.7303 BFGS: 43 16:07:07 -154.881933 1.5915 BFGS: 44 16:07:07 -155.009982 1.4559 BFGS: 45 16:07:07 -155.124946 1.3236 BFGS: 46 16:07:07 -155.227207 1.1945 BFGS: 47 16:07:07 -155.317155 1.0687 BFGS: 48 16:07:07 -155.395191 0.9463 BFGS: 49 16:07:07 -155.461731 0.8274 BFGS: 50 16:07:07 -155.517213 0.7122 BFGS: 51 16:07:07 -155.562109 0.6007 BFGS: 52 16:07:07 -155.596939 0.4932 BFGS: 53 16:07:07 -155.622301 0.3901 BFGS: 54 16:07:07 -155.638928 0.2920 BFGS: 55 16:07:08 -155.647863 0.2001 BFGS: 56 16:07:08 -155.650938 0.1880 BFGS: 57 16:07:08 -155.652893 0.2056 BFGS: 58 16:07:08 -155.659607 0.2351 BFGS: 59 16:07:08 -155.667602 0.2479 BFGS: 60 16:07:08 -155.676867 0.2449 BFGS: 61 16:07:08 -155.687119 0.2252 BFGS: 62 16:07:08 -155.697865 0.1856 BFGS: 63 16:07:08 -155.708140 0.1176 BFGS: 64 16:07:08 -155.714244 0.0837 BFGS: 65 16:07:08 -155.715652 0.0570 BFGS: 66 16:07:08 -155.716609 0.0287 BFGS: 67 16:07:08 -155.716796 0.0181 BFGS: 68 16:07:08 -155.716928 0.0126 BFGS: 69 16:07:08 -155.716955 0.0108 BFGS: 70 16:07:08 -155.716963 0.0074 BFGS: 71 16:07:08 -155.716966 0.0041 BFGS: 72 16:07:08 -155.716968 0.0012 BFGS: 73 16:07:08 -155.716968 0.0007 BFGS: 74 16:07:08 -155.716968 0.0004 BFGS: 75 16:07:08 -155.716968 0.0002 BFGS: 76 16:07:08 -155.716968 0.0001 BFGS: 77 16:07:08 -155.716968 0.0001 BFGS: 78 16:07:08 -155.716968 0.0000 BFGS: 79 16:07:08 -155.716968 0.0000 BFGS: 80 16:07:08 -155.716968 0.0000 BFGS: 81 16:07:08 -155.716968 0.0000 BFGS: 82 16:07:08 -155.716968 0.0000 BFGS: 83 16:07:08 -155.716968 0.0000 BFGS: 84 16:07:08 -155.716968 0.0000 BFGS: 85 16:07:08 -155.716968 0.0000 BFGS: 86 16:07:08 -155.716968 0.0000 BFGS: 87 16:07:08 -155.716968 0.0000 BFGS: 88 16:07:08 -155.716968 0.0000 BFGS: 89 16:07:08 -155.716968 0.0000 BFGS: 90 16:07:08 -155.716968 0.0000 BFGS: 91 16:07:08 -155.716968 0.0000 BFGS: 92 16:07:08 -155.716968 0.0000 Minimization converged after 92 steps. Maximum force component: 5.432843287009829e-09 eV/Angstrom Maximum stress component: 1.1338749198216691e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.18999158 0.81000842 0.68660449] [0.18999158 0.37998316 0.68660449] [0.62001684 0.81000842 0.68660449] [0.81000842 0.18999158 0.18660449] [0.81000842 0.62001684 0.18660449] [0.37998316 0.18999158 0.18660449] [0.33333333 0.66666667 0.92427127] [0.66666667 0.33333333 0.42427127] [0.54339833 0.45660167 0.89193788] [0.54339833 0.08679665 0.89193788] [0.91320335 0.45660167 0.89193788] [0.45660167 0.54339833 0.39193788] [0.45660167 0.91320335 0.39193788] [0.08679665 0.54339833 0.39193788] [0.12236842 0.87763158 0.09494239] [0.12236842 0.24473683 0.09494239] [0.75526317 0.87763158 0.09494239] [0.87763158 0.12236842 0.59494239] [0.87763158 0.75526317 0.59494239] [0.24473683 0.12236842 0.59494239]] cellpar = Cell([[7.94435400401059, -2.2386126945650028e-17, -3.568789822617686e-37], [-3.972177002005295, 6.8800123841297935, 9.283006253736657e-38], [-4.527106222237332e-37, 3.959797494609951e-37, 5.199736393473354]]) forces = [[ 1.26817575e-09 -7.32181611e-10 -5.34043285e-09] [-4.93080933e-26 1.46436322e-09 -5.34043285e-09] [-1.26817575e-09 -7.32181611e-10 -5.34043285e-09] [-1.26817575e-09 7.32181611e-10 -5.34043285e-09] [-1.56767852e-25 -1.46436322e-09 -5.34043285e-09] [ 1.26817575e-09 7.32181611e-10 -5.34043285e-09] [-1.30562298e-30 4.52281066e-31 -4.91523177e-09] [ 7.99694074e-31 -4.80548633e-31 -4.91523177e-09] [ 2.81967213e-09 -1.62793846e-09 3.55364425e-09] [ 4.68315534e-25 3.25587693e-09 3.55364425e-09] [-2.81967213e-09 -1.62793846e-09 3.55364425e-09] [-2.81967213e-09 1.62793846e-09 3.55364425e-09] [-8.79029009e-25 -3.25587693e-09 3.55364425e-09] [ 2.81967213e-09 1.62793846e-09 3.55364425e-09] [-4.70498030e-09 2.71642164e-09 3.42519909e-09] [ 8.79448789e-26 -5.43284329e-09 3.42519909e-09] [ 4.70498030e-09 2.71642164e-09 3.42519909e-09] [ 4.70498030e-09 -2.71642164e-09 3.42519909e-09] [-8.79448789e-26 5.43284329e-09 3.42519909e-09] [-4.70498030e-09 -2.71642164e-09 3.42519909e-09]] stress = [-5.35793928e-11 -5.35793928e-11 -1.13387492e-10 -1.14849381e-34 1.98924963e-34 3.29096819e-27] energy per atom = -7.785848411141126 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0