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_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_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 09:53:38 -110.937799 1.051526 BFGS: 1 09:53:38 -111.008769 1.051420 BFGS: 2 09:53:38 -111.210154 1.044691 BFGS: 3 09:53:38 -111.374447 1.028886 BFGS: 4 09:53:38 -111.508595 1.003885 BFGS: 5 09:53:38 -111.617941 0.970376 BFGS: 6 09:53:38 -111.709260 0.930687 BFGS: 7 09:53:38 -111.790812 0.888437 BFGS: 8 09:53:38 -111.869394 0.846831 BFGS: 9 09:53:38 -111.948355 0.807496 BFGS: 10 09:53:38 -112.028386 0.846294 BFGS: 11 09:53:38 -112.108941 0.850791 BFGS: 12 09:53:38 -112.189097 0.830549 BFGS: 13 09:53:38 -112.267952 0.793634 BFGS: 14 09:53:38 -112.344771 0.745690 BFGS: 15 09:53:38 -112.419024 0.690399 BFGS: 16 09:53:38 -112.490378 0.630098 BFGS: 17 09:53:38 -112.558679 0.566285 BFGS: 18 09:53:38 -112.623917 0.514585 BFGS: 19 09:53:38 -112.686181 0.482180 BFGS: 20 09:53:38 -112.745596 0.449340 BFGS: 21 09:53:38 -112.802275 0.416063 BFGS: 22 09:53:39 -112.856274 0.382317 BFGS: 23 09:53:39 -112.907574 0.389837 BFGS: 24 09:53:39 -112.956077 0.393818 BFGS: 25 09:53:39 -113.001624 0.391415 BFGS: 26 09:53:39 -113.044009 0.382111 BFGS: 27 09:53:39 -113.083002 0.365422 BFGS: 28 09:53:39 -113.118364 0.340722 BFGS: 29 09:53:39 -113.149862 0.307029 BFGS: 30 09:53:39 -113.177273 0.262591 BFGS: 31 09:53:40 -113.200396 0.251243 BFGS: 32 09:53:40 -113.219058 0.228671 BFGS: 33 09:53:40 -113.229407 0.219551 BFGS: 34 09:53:40 -113.239517 0.191869 BFGS: 35 09:53:40 -113.246437 0.159439 BFGS: 36 09:53:40 -113.251949 0.143306 BFGS: 37 09:53:40 -113.261315 0.186342 BFGS: 38 09:53:40 -113.277616 0.210884 BFGS: 39 09:53:40 -113.297321 0.209862 BFGS: 40 09:53:41 -113.319603 0.187673 BFGS: 41 09:53:41 -113.341391 0.136695 BFGS: 42 09:53:41 -113.352553 0.110498 BFGS: 43 09:53:41 -113.357111 0.069718 BFGS: 44 09:53:41 -113.359145 0.055233 BFGS: 45 09:53:41 -113.359763 0.053935 BFGS: 46 09:53:41 -113.360155 0.057074 BFGS: 47 09:53:42 -113.360444 0.061199 BFGS: 48 09:53:42 -113.360809 0.064901 BFGS: 49 09:53:42 -113.361419 0.066663 BFGS: 50 09:53:42 -113.362258 0.062323 BFGS: 51 09:53:42 -113.363026 0.050371 BFGS: 52 09:53:42 -113.363498 0.037407 BFGS: 53 09:53:42 -113.363823 0.031407 BFGS: 54 09:53:42 -113.364224 0.025450 BFGS: 55 09:53:43 -113.364784 0.028501 BFGS: 56 09:53:43 -113.365395 0.040282 BFGS: 57 09:53:43 -113.365827 0.033493 BFGS: 58 09:53:43 -113.366014 0.015858 BFGS: 59 09:53:43 -113.366066 0.004534 BFGS: 60 09:53:43 -113.366075 0.001479 BFGS: 61 09:53:43 -113.366076 0.001456 BFGS: 62 09:53:43 -113.366077 0.000837 BFGS: 63 09:53:43 -113.366077 0.000254 BFGS: 64 09:53:43 -113.366077 0.000056 BFGS: 65 09:53:43 -113.366077 0.000019 BFGS: 66 09:53:43 -113.366077 0.000003 BFGS: 67 09:53:43 -113.366077 0.000001 BFGS: 68 09:53:43 -113.366077 0.000000 BFGS: 69 09:53:44 -113.366077 0.000000 BFGS: 70 09:53:44 -113.366077 0.000000 BFGS: 71 09:53:44 -113.366077 0.000000 BFGS: 72 09:53:44 -113.366077 0.000000 Minimization converged after 72 steps. Maximum force component: 4.483748502689957e-09 eV/Angstrom Maximum stress component: 3.362066127279268e-11 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 = [[4.03516716e-01 4.03516716e-01 1.04333311e-32] [5.96483284e-01 5.96483284e-01 0.00000000e+00] [9.64832842e-02 9.03516716e-01 5.00000000e-01] [9.03516716e-01 9.64832842e-02 5.00000000e-01] [4.68967469e-01 1.34683958e-01 1.29389736e-33] [5.31032531e-01 8.65316042e-01 1.64304426e-33] [3.65316042e-01 9.68967469e-01 5.00000000e-01] [6.34683958e-01 3.10325307e-02 5.00000000e-01] [3.10325307e-02 6.34683958e-01 5.00000000e-01] [9.68967469e-01 3.65316042e-01 5.00000000e-01] [1.34683958e-01 4.68967469e-01 0.00000000e+00] [8.65316042e-01 5.31032531e-01 1.09262443e-32] [7.50978591e-01 5.36280240e-02 9.15997176e-33] [2.49021409e-01 9.46371976e-01 0.00000000e+00] [4.46371976e-01 2.50978591e-01 5.00000000e-01] [5.53628024e-01 7.49021409e-01 5.00000000e-01] [7.49021409e-01 5.53628024e-01 5.00000000e-01] [2.50978591e-01 4.46371976e-01 5.00000000e-01] [5.36280240e-02 7.50978591e-01 0.00000000e+00] [9.46371976e-01 2.49021409e-01 2.99855578e-33] [1.86438039e-01 1.86438039e-01 2.51356598e-01] [8.13561961e-01 8.13561961e-01 2.51356598e-01] [3.13561961e-01 6.86438039e-01 7.51356598e-01] [6.86438039e-01 3.13561961e-01 7.51356598e-01] [3.13561961e-01 6.86438039e-01 2.48643402e-01] [6.86438039e-01 3.13561961e-01 2.48643402e-01] [1.86438039e-01 1.86438039e-01 7.48643402e-01] [8.13561961e-01 8.13561961e-01 7.48643402e-01]] cellpar = Cell([[8.606467281601521, -4.755641245608061e-36, -4.4090881951547536e-32], [-1.745193684657239e-35, 8.606467281601528, -3.481198113788309e-18], [-9.030446622279221e-32, -1.85424281225974e-18, 4.688686701032498]]) forces = [[ 1.06150094e-09 1.06150094e-09 -4.29362590e-28] [-1.06150094e-09 -1.06150094e-09 4.29362590e-28] [-1.06150094e-09 1.06150094e-09 -4.29362590e-28] [ 1.06150094e-09 -1.06150094e-09 4.29362590e-28] [ 2.57766441e-10 1.53199228e-10 -6.20247813e-29] [-2.57766441e-10 -1.53199228e-10 6.19669888e-29] [-1.53199228e-10 2.57766441e-10 -1.04234098e-28] [ 1.53199228e-10 -2.57766441e-10 1.04205201e-28] [-2.57766441e-10 1.53199228e-10 -6.19669888e-29] [ 2.57766441e-10 -1.53199228e-10 6.19958851e-29] [ 1.53199228e-10 2.57766441e-10 -1.04262994e-28] [-1.53199228e-10 -2.57766441e-10 1.04262994e-28] [ 1.39750177e-10 -4.80214493e-10 1.94240184e-28] [-1.39750177e-10 4.80214493e-10 -1.94182391e-28] [ 4.80214493e-10 1.39750177e-10 -5.65270322e-29] [-4.80214493e-10 -1.39750177e-10 5.64981359e-29] [-1.39750177e-10 -4.80214493e-10 1.94182391e-28] [ 1.39750177e-10 4.80214493e-10 -1.94240184e-28] [-4.80214493e-10 1.39750177e-10 -5.64692397e-29] [ 4.80214493e-10 -1.39750177e-10 5.65270322e-29] [-2.58053122e-10 -2.58053122e-10 -4.48374850e-09] [ 2.58053122e-10 2.58053122e-10 -4.48374850e-09] [ 2.58053122e-10 -2.58053122e-10 -4.48374850e-09] [-2.58053122e-10 2.58053122e-10 -4.48374850e-09] [ 2.58053122e-10 -2.58053122e-10 4.48374850e-09] [-2.58053122e-10 2.58053122e-10 4.48374850e-09] [-2.58053122e-10 -2.58053122e-10 4.48374850e-09] [ 2.58053122e-10 2.58053122e-10 4.48374850e-09]] stress = [ 3.36206613e-11 3.36206613e-11 9.91719746e-12 2.99913135e-27 -7.63632369e-35 -2.30935583e-50] energy per atom = -4.048788456322727 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0