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_BelandTammMu_2017_FeNiCr__MO_715003088863_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 09:53:39 -106.865157 0.731700 BFGS: 1 09:53:40 -106.891666 0.726529 BFGS: 2 09:53:40 -106.998180 0.696532 BFGS: 3 09:53:40 -107.078827 0.661656 BFGS: 4 09:53:40 -107.140589 0.626269 BFGS: 5 09:53:40 -107.190738 0.593204 BFGS: 6 09:53:40 -107.235140 0.563181 BFGS: 7 09:53:40 -107.277494 0.535864 BFGS: 8 09:53:40 -107.319724 0.510708 BFGS: 9 09:53:40 -107.362658 0.487189 BFGS: 10 09:53:41 -107.406523 0.464762 BFGS: 11 09:53:41 -107.451274 0.442986 BFGS: 12 09:53:41 -107.496775 0.421716 BFGS: 13 09:53:41 -107.542810 0.400857 BFGS: 14 09:53:41 -107.589124 0.382281 BFGS: 15 09:53:41 -107.635440 0.372903 BFGS: 16 09:53:41 -107.681474 0.360274 BFGS: 17 09:53:41 -107.726922 0.344446 BFGS: 18 09:53:41 -107.771471 0.332030 BFGS: 19 09:53:42 -107.814840 0.333194 BFGS: 20 09:53:42 -107.856786 0.332744 BFGS: 21 09:53:42 -107.897123 0.330839 BFGS: 22 09:53:42 -107.935714 0.327106 BFGS: 23 09:53:42 -107.972385 0.320371 BFGS: 24 09:53:42 -108.006951 0.310468 BFGS: 25 09:53:42 -108.039224 0.296550 BFGS: 26 09:53:42 -108.068978 0.278042 BFGS: 27 09:53:43 -108.095984 0.254562 BFGS: 28 09:53:43 -108.120036 0.225605 BFGS: 29 09:53:43 -108.140872 0.190527 BFGS: 30 09:53:43 -108.158471 0.159656 BFGS: 31 09:53:43 -108.173620 0.156654 BFGS: 32 09:53:43 -108.186915 0.175860 BFGS: 33 09:53:44 -108.202545 0.165202 BFGS: 34 09:53:44 -108.217068 0.139072 BFGS: 35 09:53:44 -108.223022 0.114009 BFGS: 36 09:53:44 -108.226678 0.094949 BFGS: 37 09:53:44 -108.231632 0.080553 BFGS: 38 09:53:44 -108.240196 0.098036 BFGS: 39 09:53:45 -108.251284 0.126370 BFGS: 40 09:53:45 -108.269090 0.150183 BFGS: 41 09:53:45 -108.312146 0.185454 BFGS: 42 09:53:45 -108.402911 0.233214 BFGS: 43 09:53:45 -108.518041 0.276712 BFGS: 44 09:53:45 -108.592697 0.292904 BFGS: 45 09:53:45 -108.643644 0.332657 BFGS: 46 09:53:45 -108.689561 0.404144 BFGS: 47 09:53:45 -108.730475 0.446448 BFGS: 48 09:53:45 -108.763561 0.406188 BFGS: 49 09:53:45 -108.791036 0.224248 BFGS: 50 09:53:46 -108.815417 0.188855 BFGS: 51 09:53:46 -108.843554 0.213616 BFGS: 52 09:53:46 -108.857654 0.247915 BFGS: 53 09:53:46 -108.864739 0.168757 BFGS: 54 09:53:46 -108.869445 0.083727 BFGS: 55 09:53:46 -108.873055 0.083663 BFGS: 56 09:53:46 -108.874700 0.079373 BFGS: 57 09:53:46 -108.875140 0.075726 BFGS: 58 09:53:46 -108.875334 0.072527 BFGS: 59 09:53:47 -108.875690 0.065795 BFGS: 60 09:53:47 -108.876254 0.053880 BFGS: 61 09:53:47 -108.877000 0.037497 BFGS: 62 09:53:47 -108.877721 0.034921 BFGS: 63 09:53:47 -108.878365 0.037780 BFGS: 64 09:53:47 -108.879011 0.042732 BFGS: 65 09:53:47 -108.879627 0.041098 BFGS: 66 09:53:47 -108.880005 0.021544 BFGS: 67 09:53:47 -108.880122 0.008018 BFGS: 68 09:53:47 -108.880143 0.003529 BFGS: 69 09:53:47 -108.880147 0.001406 BFGS: 70 09:53:47 -108.880148 0.000895 BFGS: 71 09:53:48 -108.880148 0.000374 BFGS: 72 09:53:48 -108.880148 0.000109 BFGS: 73 09:53:48 -108.880148 0.000028 BFGS: 74 09:53:48 -108.880148 0.000003 BFGS: 75 09:53:48 -108.880148 0.000001 BFGS: 76 09:53:48 -108.880148 0.000000 BFGS: 77 09:53:49 -108.880148 0.000000 Minimization converged after 77 steps. Maximum force component: 7.698080648627093e-09 eV/Angstrom Maximum stress component: 4.352485750142498e-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 = [[4.06646118e-01 4.06646118e-01 0.00000000e+00] [5.93353882e-01 5.93353882e-01 0.00000000e+00] [9.33538817e-02 9.06646118e-01 5.00000000e-01] [9.06646118e-01 9.33538817e-02 5.00000000e-01] [4.87688186e-01 1.38295707e-01 0.00000000e+00] [5.12311814e-01 8.61704293e-01 0.00000000e+00] [3.61704293e-01 9.87688186e-01 5.00000000e-01] [6.38295707e-01 1.23118141e-02 5.00000000e-01] [1.23118141e-02 6.38295707e-01 5.00000000e-01] [9.87688186e-01 3.61704293e-01 5.00000000e-01] [1.38295707e-01 4.87688186e-01 0.00000000e+00] [8.61704293e-01 5.12311814e-01 0.00000000e+00] [7.83007760e-01 2.06890799e-02 0.00000000e+00] [2.16992240e-01 9.79310920e-01 0.00000000e+00] [4.79310920e-01 2.83007760e-01 5.00000000e-01] [5.20689080e-01 7.16992240e-01 5.00000000e-01] [7.16992240e-01 5.20689080e-01 5.00000000e-01] [2.83007760e-01 4.79310920e-01 5.00000000e-01] [2.06890799e-02 7.83007760e-01 0.00000000e+00] [9.79310920e-01 2.16992240e-01 2.98506930e-33] [2.23019996e-01 2.23019996e-01 2.53814271e-01] [7.76980004e-01 7.76980004e-01 2.53814271e-01] [2.76980004e-01 7.23019996e-01 7.53814271e-01] [7.23019996e-01 2.76980004e-01 7.53814271e-01] [2.76980004e-01 7.23019996e-01 2.46185729e-01] [7.23019996e-01 2.76980004e-01 2.46185729e-01] [2.23019996e-01 2.23019996e-01 7.46185729e-01] [7.76980004e-01 7.76980004e-01 7.46185729e-01]] cellpar = Cell([[8.493572396570135, 2.15063671859075e-35, 3.375085419368673e-32], [1.3119712362404962e-35, 8.493572396570135, -3.144368355584674e-17], [-5.287333291348134e-32, -1.6058819778232676e-17, 4.645351323243794]]) forces = [[-2.34610651e-10 -2.34610651e-10 8.68570476e-28] [ 2.34610651e-10 2.34610651e-10 -8.68570476e-28] [ 2.34610651e-10 -2.34610651e-10 8.68541847e-28] [-2.34610651e-10 2.34610651e-10 -8.68541847e-28] [ 3.29052161e-09 -2.55836045e-10 9.47133767e-28] [-3.29052161e-09 2.55836045e-10 -9.47135556e-28] [ 2.55836045e-10 3.29052161e-09 -1.21816964e-26] [-2.55836045e-10 -3.29052161e-09 1.21816964e-26] [-3.29052161e-09 -2.55836045e-10 9.47119452e-28] [ 3.29052161e-09 2.55836045e-10 -9.47119452e-28] [-2.55836045e-10 3.29052161e-09 -1.21816964e-26] [ 2.55836045e-10 -3.29052161e-09 1.21816964e-26] [ 6.61724680e-09 2.77860535e-09 -1.02865392e-26] [-6.61724680e-09 -2.77860535e-09 1.02865321e-26] [-2.77860535e-09 6.61724680e-09 -2.44974205e-26] [ 2.77860535e-09 -6.61724680e-09 2.44975350e-26] [-6.61724680e-09 2.77860535e-09 -1.02865536e-26] [ 6.61724680e-09 -2.77860535e-09 1.02865536e-26] [ 2.77860535e-09 6.61724680e-09 -2.44974491e-26] [-2.77860535e-09 -6.61724680e-09 2.44974384e-26] [-2.63959617e-09 -2.63959617e-09 7.69808065e-09] [ 2.63959617e-09 2.63959617e-09 7.69808065e-09] [ 2.63959617e-09 -2.63959617e-09 7.69808065e-09] [-2.63959617e-09 2.63959617e-09 7.69808065e-09] [ 2.63959617e-09 -2.63959617e-09 -7.69808065e-09] [-2.63959617e-09 2.63959617e-09 -7.69808065e-09] [-2.63959617e-09 -2.63959617e-09 -7.69808065e-09] [ 2.63959617e-09 2.63959617e-09 -7.69808065e-09]] stress = [-9.51481603e-12 -9.51481603e-12 4.35248575e-10 2.73037865e-26 3.12400341e-34 1.89692387e-50] energy per atom = -3.8885767173719636 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0