element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 17:39:01 -110.886946 2.0849 BFGS: 1 17:39:01 -111.097597 2.0450 BFGS: 2 17:39:01 -111.427447 1.9797 BFGS: 3 17:39:01 -111.731403 1.9154 BFGS: 4 17:39:01 -112.011689 1.8520 BFGS: 5 17:39:01 -112.270443 1.7891 BFGS: 6 17:39:01 -112.509721 1.7260 BFGS: 7 17:39:01 -112.731395 1.6627 BFGS: 8 17:39:01 -112.937243 1.5992 BFGS: 9 17:39:01 -113.128956 1.5356 BFGS: 10 17:39:01 -113.308110 1.4720 BFGS: 11 17:39:01 -113.476160 1.4085 BFGS: 12 17:39:01 -113.634434 1.3453 BFGS: 13 17:39:01 -113.784118 1.2823 BFGS: 14 17:39:01 -113.926257 1.2196 BFGS: 15 17:39:01 -114.061767 1.1574 BFGS: 16 17:39:01 -114.191452 1.0957 BFGS: 17 17:39:01 -114.316017 1.0347 BFGS: 18 17:39:01 -114.436069 0.9746 BFGS: 19 17:39:01 -114.552111 0.9155 BFGS: 20 17:39:01 -114.664557 0.8573 BFGS: 21 17:39:01 -114.773735 0.8001 BFGS: 22 17:39:01 -114.879886 0.7436 BFGS: 23 17:39:01 -114.983184 0.7216 BFGS: 24 17:39:01 -115.083731 0.7265 BFGS: 25 17:39:01 -115.181546 0.7251 BFGS: 26 17:39:02 -115.276565 0.7171 BFGS: 27 17:39:02 -115.368651 0.7024 BFGS: 28 17:39:02 -115.457607 0.6806 BFGS: 29 17:39:02 -115.543106 0.6436 BFGS: 30 17:39:02 -115.623894 0.5744 BFGS: 31 17:39:02 -115.698196 0.5117 BFGS: 32 17:39:02 -115.764610 0.5270 BFGS: 33 17:39:02 -115.822453 0.5785 BFGS: 34 17:39:02 -115.871758 0.6260 BFGS: 35 17:39:02 -115.912830 0.6656 BFGS: 36 17:39:02 -115.947998 0.6828 BFGS: 37 17:39:02 -115.974198 0.6423 BFGS: 38 17:39:02 -116.010418 0.5487 BFGS: 39 17:39:02 -116.035849 0.4513 BFGS: 40 17:39:02 -116.054708 0.3554 BFGS: 41 17:39:02 -116.070839 0.2647 BFGS: 42 17:39:02 -116.087087 0.1990 BFGS: 43 17:39:02 -116.104742 0.2199 BFGS: 44 17:39:02 -116.123924 0.2217 BFGS: 45 17:39:02 -116.143858 0.2006 BFGS: 46 17:39:02 -116.162781 0.2221 BFGS: 47 17:39:02 -116.175128 0.2442 BFGS: 48 17:39:02 -116.180584 0.1758 BFGS: 49 17:39:02 -116.184141 0.0602 BFGS: 50 17:39:02 -116.185140 0.0426 BFGS: 51 17:39:02 -116.185618 0.0310 BFGS: 52 17:39:02 -116.185958 0.0347 BFGS: 53 17:39:02 -116.186308 0.0346 BFGS: 54 17:39:02 -116.186570 0.0377 BFGS: 55 17:39:02 -116.186748 0.0342 BFGS: 56 17:39:02 -116.186887 0.0276 BFGS: 57 17:39:02 -116.187079 0.0211 BFGS: 58 17:39:02 -116.187429 0.0304 BFGS: 59 17:39:02 -116.188082 0.0372 BFGS: 60 17:39:02 -116.189091 0.0409 BFGS: 61 17:39:02 -116.190186 0.0418 BFGS: 62 17:39:02 -116.191037 0.0296 BFGS: 63 17:39:02 -116.191546 0.0160 BFGS: 64 17:39:02 -116.191746 0.0133 BFGS: 65 17:39:02 -116.191830 0.0057 BFGS: 66 17:39:02 -116.191841 0.0015 BFGS: 67 17:39:02 -116.191843 0.0004 BFGS: 68 17:39:02 -116.191843 0.0001 BFGS: 69 17:39:02 -116.191843 0.0000 BFGS: 70 17:39:02 -116.191843 0.0000 BFGS: 71 17:39:02 -116.191843 0.0000 BFGS: 72 17:39:02 -116.191843 0.0000 BFGS: 73 17:39:02 -116.191843 0.0000 BFGS: 74 17:39:02 -116.191843 0.0000 BFGS: 75 17:39:02 -116.191843 0.0000 Minimization converged after 75 steps. Maximum force component: 8.410856483048691e-09 eV/Angstrom Maximum stress component: 2.2677883290917e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.03828712e-01 4.03828712e-01 4.61144334e-33] [5.96171288e-01 5.96171288e-01 1.31755524e-33] [9.61712883e-02 9.03828712e-01 5.00000000e-01] [9.03828712e-01 9.61712883e-02 5.00000000e-01] [4.87227444e-01 1.37705810e-01 1.10345251e-32] [5.12772556e-01 8.62294190e-01 0.00000000e+00] [3.62294190e-01 9.87227444e-01 5.00000000e-01] [6.37705810e-01 1.27725558e-02 5.00000000e-01] [1.27725558e-02 6.37705810e-01 5.00000000e-01] [9.87227444e-01 3.62294190e-01 5.00000000e-01] [1.37705810e-01 4.87227444e-01 5.27022096e-33] [8.62294190e-01 5.12772556e-01 0.00000000e+00] [7.71768591e-01 2.67645162e-02 0.00000000e+00] [2.28231409e-01 9.73235484e-01 2.04221062e-32] [4.73235484e-01 2.71768591e-01 5.00000000e-01] [5.26764516e-01 7.28231409e-01 5.00000000e-01] [7.28231409e-01 5.26764516e-01 5.00000000e-01] [2.71768591e-01 4.73235484e-01 5.00000000e-01] [2.67645162e-02 7.71768591e-01 6.58777620e-33] [9.73235484e-01 2.28231409e-01 0.00000000e+00] [2.20950448e-01 2.20950448e-01 2.52862413e-01] [7.79049552e-01 7.79049552e-01 2.52862413e-01] [2.79049552e-01 7.20950448e-01 7.52862413e-01] [7.20950448e-01 2.79049552e-01 7.52862413e-01] [2.79049552e-01 7.20950448e-01 2.47137587e-01] [7.20950448e-01 2.79049552e-01 2.47137587e-01] [2.20950448e-01 2.20950448e-01 7.47137587e-01] [7.79049552e-01 7.79049552e-01 7.47137587e-01]] cellpar = Cell([[8.522187064379613, 1.2972367237889098e-35, -3.2482876148551205e-32], [1.6815103708596473e-35, 8.522187064379615, 2.6277629822618756e-17], [7.452849789709991e-33, 1.3357327079543798e-17, 4.677584390513787]]) forces = [[-2.09329215e-09 -2.09329215e-09 -6.45452796e-27] [ 2.09329215e-09 2.09329215e-09 6.45453517e-27] [ 2.09329215e-09 -2.09329215e-09 -6.45453517e-27] [-2.09329215e-09 2.09329215e-09 6.45453517e-27] [ 2.94632443e-09 -8.41085648e-09 -2.59343634e-26] [-2.94632443e-09 8.41085648e-09 2.59343309e-26] [ 8.41085648e-09 2.94632443e-09 9.08480678e-27] [-8.41085648e-09 -2.94632443e-09 -9.08480678e-27] [-2.94632443e-09 -8.41085648e-09 -2.59343201e-26] [ 2.94632443e-09 8.41085648e-09 2.59343490e-26] [-8.41085648e-09 2.94632443e-09 9.08479597e-27] [ 8.41085648e-09 -2.94632443e-09 -9.08479957e-27] [ 3.05517375e-09 1.47818756e-09 4.55786988e-27] [-3.05517375e-09 -1.47818756e-09 -4.55786988e-27] [-1.47818756e-09 3.05517375e-09 9.42043682e-27] [ 1.47818756e-09 -3.05517375e-09 -9.42043682e-27] [-3.05517375e-09 1.47818756e-09 4.55789870e-27] [ 3.05517375e-09 -1.47818756e-09 -4.55789870e-27] [ 1.47818756e-09 3.05517375e-09 9.42044403e-27] [-1.47818756e-09 -3.05517375e-09 -9.42046565e-27] [-9.04288883e-10 -9.04288883e-10 -8.48736837e-10] [ 9.04288883e-10 9.04288883e-10 -8.48736837e-10] [ 9.04288883e-10 -9.04288883e-10 -8.48736837e-10] [-9.04288883e-10 9.04288883e-10 -8.48736837e-10] [ 9.04288883e-10 -9.04288883e-10 8.48736837e-10] [-9.04288883e-10 9.04288883e-10 8.48736837e-10] [-9.04288883e-10 -9.04288883e-10 8.48736837e-10] [ 9.04288883e-10 9.04288883e-10 8.48736837e-10]] stress = [-2.26778833e-10 -2.26778833e-10 -3.40849946e-11 3.40874356e-26 -6.18411790e-34 -5.11056770e-50] energy per atom = -4.149708663358476 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0