element(s): ['Al', 'Co'] AFLOW prototype label: A5B2_hP28_194_ahk_ch Parameter names: ['a', 'c/a', 'x3', 'x4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6036', '0.98991267', '0.53345102', '0.87261969', '0.19531503', '0.059205439'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Co', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.53345102 0.06690204 0.25 ] [0.19531503 0.39063006 0.44079456] [0.33333333 0.66666667 0.25 ] [0.87261969 0.74523938 0.25 ]] spacegroup = 194 cell = [[7.6036, 0, 0], [-3.8018, 6.5849107602154, 0], [0, 0, 7.5269]] ========================================= Step Time Energy fmax BFGS: 0 15:54:17 -97.326960 2.452825 BFGS: 1 15:54:17 -98.148840 2.228850 BFGS: 2 15:54:17 -99.080766 2.000246 BFGS: 3 15:54:17 -99.783623 1.929873 BFGS: 4 15:54:17 -100.287447 1.887422 BFGS: 5 15:54:17 -100.631911 1.849421 BFGS: 6 15:54:17 -100.879594 1.807174 BFGS: 7 15:54:17 -101.079841 1.757921 BFGS: 8 15:54:18 -101.259858 1.702105 BFGS: 9 15:54:18 -101.431793 1.641032 BFGS: 10 15:54:18 -101.600336 1.575529 BFGS: 11 15:54:18 -101.766927 1.506329 BFGS: 12 15:54:18 -101.931652 1.434563 BFGS: 13 15:54:18 -102.093967 1.360717 BFGS: 14 15:54:18 -102.253032 1.285129 BFGS: 15 15:54:18 -102.407901 1.208163 BFGS: 16 15:54:18 -102.557613 1.130145 BFGS: 17 15:54:18 -102.701268 1.051732 BFGS: 18 15:54:18 -102.838047 0.979516 BFGS: 19 15:54:18 -102.967226 0.930252 BFGS: 20 15:54:18 -103.088184 0.875590 BFGS: 21 15:54:18 -103.200425 0.816772 BFGS: 22 15:54:18 -103.303569 0.754929 BFGS: 23 15:54:18 -103.397346 0.690998 BFGS: 24 15:54:18 -103.481584 0.625857 BFGS: 25 15:54:18 -103.556208 0.560238 BFGS: 26 15:54:19 -103.621226 0.494774 BFGS: 27 15:54:19 -103.676679 0.429972 BFGS: 28 15:54:19 -103.722560 0.366086 BFGS: 29 15:54:19 -103.758899 0.302322 BFGS: 30 15:54:19 -103.785630 0.236123 BFGS: 31 15:54:19 -103.802651 0.165502 BFGS: 32 15:54:19 -103.809663 0.092700 BFGS: 33 15:54:19 -103.811154 0.066823 BFGS: 34 15:54:19 -103.813840 0.038280 BFGS: 35 15:54:19 -103.814392 0.030641 BFGS: 36 15:54:19 -103.814529 0.037981 BFGS: 37 15:54:19 -103.814613 0.040954 BFGS: 38 15:54:19 -103.814810 0.044191 BFGS: 39 15:54:19 -103.815153 0.045258 BFGS: 40 15:54:19 -103.815665 0.041592 BFGS: 41 15:54:19 -103.816169 0.033389 BFGS: 42 15:54:19 -103.816548 0.026373 BFGS: 43 15:54:19 -103.816893 0.026666 BFGS: 44 15:54:20 -103.817329 0.026057 BFGS: 45 15:54:20 -103.817819 0.026839 BFGS: 46 15:54:20 -103.818293 0.034698 BFGS: 47 15:54:20 -103.818755 0.033112 BFGS: 48 15:54:20 -103.819252 0.028495 BFGS: 49 15:54:20 -103.819670 0.018243 BFGS: 50 15:54:20 -103.819869 0.013701 BFGS: 51 15:54:20 -103.819928 0.011308 BFGS: 52 15:54:20 -103.819956 0.007821 BFGS: 53 15:54:20 -103.819980 0.003256 BFGS: 54 15:54:20 -103.819991 0.001134 BFGS: 55 15:54:20 -103.819993 0.000443 BFGS: 56 15:54:20 -103.819993 0.000072 BFGS: 57 15:54:20 -103.819993 0.000006 BFGS: 58 15:54:20 -103.819993 0.000001 BFGS: 59 15:54:20 -103.819993 0.000000 BFGS: 60 15:54:20 -103.819993 0.000000 BFGS: 61 15:54:21 -103.819993 0.000000 Minimization converged after 61 steps. Maximum force component: 1.8263724341508246e-09 eV/Angstrom Maximum stress component: 5.656835016304587e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.26237376e-53 1.45247475e-52 5.00000000e-01] [5.38029615e-01 7.60592293e-02 2.50000000e-01] [9.23940771e-01 4.61970385e-01 2.50000000e-01] [5.38029615e-01 4.61970385e-01 2.50000000e-01] [4.61970385e-01 9.23940771e-01 7.50000000e-01] [7.60592293e-02 5.38029615e-01 7.50000000e-01] [4.61970385e-01 5.38029615e-01 7.50000000e-01] [1.97152360e-01 3.94304720e-01 4.48154605e-01] [6.05695280e-01 8.02847640e-01 4.48154605e-01] [1.97152360e-01 8.02847640e-01 4.48154605e-01] [8.02847640e-01 6.05695280e-01 9.48154605e-01] [3.94304720e-01 1.97152360e-01 9.48154605e-01] [8.02847640e-01 1.97152360e-01 9.48154605e-01] [3.94304720e-01 1.97152360e-01 5.51845395e-01] [8.02847640e-01 6.05695280e-01 5.51845395e-01] [8.02847640e-01 1.97152360e-01 5.51845395e-01] [6.05695280e-01 8.02847640e-01 5.18453949e-02] [1.97152360e-01 3.94304720e-01 5.18453949e-02] [1.97152360e-01 8.02847640e-01 5.18453949e-02] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [8.87448385e-01 7.74896770e-01 2.50000000e-01] [2.25103230e-01 1.12551615e-01 2.50000000e-01] [8.87448385e-01 1.12551615e-01 2.50000000e-01] [1.12551615e-01 2.25103230e-01 7.50000000e-01] [7.74896770e-01 8.87448385e-01 7.50000000e-01] [1.12551615e-01 8.87448385e-01 7.50000000e-01]] cellpar = Cell([[7.968063245903686, 8.171304431190804e-18, -3.249727461340113e-37], [-3.984031622951843, 6.900545189913686, -2.2639115429479828e-36], [-8.912948103412365e-37, -3.588924884145302e-36, 7.990945738508525]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.61623837e-26 -1.82637243e-09 6.42196543e-46] [ 1.58168492e-09 9.13186217e-10 -3.85606356e-46] [-1.58168492e-09 9.13186217e-10 -2.56590188e-46] [-2.42957537e-25 1.82637243e-09 -6.42196543e-46] [-1.58168492e-09 -9.13186217e-10 3.85606356e-46] [ 1.58168492e-09 -9.13186217e-10 2.56590188e-46] [-1.25776699e-25 1.05162135e-09 -4.20956847e-10] [-9.10730801e-10 -5.25810673e-10 -4.20956847e-10] [ 9.10730801e-10 -5.25810673e-10 -4.20956847e-10] [ 1.25776699e-25 -1.05162135e-09 -4.20956847e-10] [ 9.10730801e-10 5.25810673e-10 -4.20956847e-10] [-9.10730801e-10 5.25810673e-10 -4.20956847e-10] [ 9.10730801e-10 5.25810673e-10 4.20956847e-10] [ 1.25776699e-25 -1.05162135e-09 4.20956847e-10] [-9.10730801e-10 5.25810673e-10 4.20956847e-10] [-9.10730801e-10 -5.25810673e-10 4.20956847e-10] [-2.27918955e-26 1.05162135e-09 4.20956847e-10] [ 9.10730801e-10 -5.25810673e-10 4.20956847e-10] [ 7.32403782e-69 2.94912764e-68 -6.56640072e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.09313309e-26 1.03143579e-09 -1.96992022e-31] [-8.93249597e-10 -5.15717895e-10 4.59648050e-31] [ 8.93249597e-10 -5.15717895e-10 3.93984043e-31] [ 3.09313309e-26 -1.03143579e-09 2.62656029e-31] [ 8.93249597e-10 5.15717895e-10 -5.25312057e-31] [-8.93249597e-10 5.15717895e-10 -1.44908179e-46]] stress = [ 5.65683502e-11 5.65683502e-11 3.81645375e-11 -1.49021048e-34 -7.38116733e-48 -2.93962660e-27] energy per atom = -3.7078569097050353 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0