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 17:50:53 -110.937799 1.051526 BFGS: 1 17:50:53 -111.008769 1.051420 BFGS: 2 17:50:53 -111.210154 1.044691 BFGS: 3 17:50:53 -111.374447 1.028886 BFGS: 4 17:50:53 -111.508595 1.003885 BFGS: 5 17:50:54 -111.617941 0.970376 BFGS: 6 17:50:54 -111.709260 0.930687 BFGS: 7 17:50:54 -111.790812 0.888437 BFGS: 8 17:50:55 -111.869394 0.846831 BFGS: 9 17:50:55 -111.948355 0.807496 BFGS: 10 17:50:57 -112.028386 0.846294 BFGS: 11 17:50:58 -112.108941 0.850791 BFGS: 12 17:50:58 -112.189097 0.830549 BFGS: 13 17:50:59 -112.267952 0.793634 BFGS: 14 17:51:00 -112.344771 0.745690 BFGS: 15 17:51:00 -112.419024 0.690399 BFGS: 16 17:51:01 -112.490378 0.630098 BFGS: 17 17:51:01 -112.558679 0.566285 BFGS: 18 17:51:01 -112.623917 0.514585 BFGS: 19 17:51:02 -112.686181 0.482180 BFGS: 20 17:51:02 -112.745596 0.449340 BFGS: 21 17:51:03 -112.802275 0.416063 BFGS: 22 17:51:03 -112.856274 0.382317 BFGS: 23 17:51:04 -112.907574 0.389837 BFGS: 24 17:51:04 -112.956077 0.393818 BFGS: 25 17:51:04 -113.001624 0.391415 BFGS: 26 17:51:05 -113.044009 0.382111 BFGS: 27 17:51:05 -113.083002 0.365422 BFGS: 28 17:51:06 -113.118364 0.340722 BFGS: 29 17:51:06 -113.149862 0.307029 BFGS: 30 17:51:07 -113.177273 0.262591 BFGS: 31 17:51:07 -113.200396 0.251243 BFGS: 32 17:51:07 -113.219058 0.228671 BFGS: 33 17:51:07 -113.229407 0.219551 BFGS: 34 17:51:07 -113.239517 0.191869 BFGS: 35 17:51:07 -113.246437 0.159439 BFGS: 36 17:51:08 -113.251949 0.143306 BFGS: 37 17:51:08 -113.261315 0.186342 BFGS: 38 17:51:08 -113.277616 0.210884 BFGS: 39 17:51:08 -113.297321 0.209862 BFGS: 40 17:51:08 -113.319603 0.187673 BFGS: 41 17:51:08 -113.341391 0.136695 BFGS: 42 17:51:08 -113.352553 0.110498 BFGS: 43 17:51:08 -113.357111 0.069718 BFGS: 44 17:51:08 -113.359145 0.055233 BFGS: 45 17:51:08 -113.359763 0.053935 BFGS: 46 17:51:08 -113.360155 0.057074 BFGS: 47 17:51:08 -113.360444 0.061199 BFGS: 48 17:51:08 -113.360809 0.064901 BFGS: 49 17:51:08 -113.361419 0.066663 BFGS: 50 17:51:08 -113.362258 0.062323 BFGS: 51 17:51:08 -113.363026 0.050371 BFGS: 52 17:51:09 -113.363498 0.037407 BFGS: 53 17:51:09 -113.363823 0.031407 BFGS: 54 17:51:09 -113.364224 0.025450 BFGS: 55 17:51:09 -113.364784 0.028501 BFGS: 56 17:51:09 -113.365395 0.040282 BFGS: 57 17:51:10 -113.365827 0.033493 BFGS: 58 17:51:10 -113.366014 0.015858 BFGS: 59 17:51:11 -113.366066 0.004534 BFGS: 60 17:51:11 -113.366075 0.001479 BFGS: 61 17:51:11 -113.366076 0.001456 BFGS: 62 17:51:12 -113.366077 0.000837 BFGS: 63 17:51:12 -113.366077 0.000254 BFGS: 64 17:51:12 -113.366077 0.000056 BFGS: 65 17:51:12 -113.366077 0.000019 BFGS: 66 17:51:13 -113.366077 0.000003 BFGS: 67 17:51:13 -113.366077 0.000001 BFGS: 68 17:51:13 -113.366077 0.000000 BFGS: 69 17:51:13 -113.366077 0.000000 BFGS: 70 17:51:13 -113.366077 0.000000 BFGS: 71 17:51:13 -113.366077 0.000000 BFGS: 72 17:51:14 -113.366077 0.000000 Minimization converged after 72 steps. Maximum force component: 4.483750982477163e-09 eV/Angstrom Maximum stress component: 3.362158101878116e-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 9.52965672e-33] [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 5.50419828e-33] [5.31032531e-01 8.65316042e-01 0.00000000e+00] [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 5.58635049e-33] [7.50978591e-01 5.36280240e-02 9.94041778e-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 4.43621951e-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([[8.606467281601528, 3.7359115936909e-36, 1.75996052465195e-31], [-3.1639882797601874e-36, 8.606467281601528, -2.2123403779339728e-17], [-9.22973491968193e-33, -1.1880863575025085e-17, 4.6886867010324975]]) forces = [[ 1.06151430e-09 1.06151430e-09 -2.72865278e-27] [-1.06151430e-09 -1.06151430e-09 2.72868168e-27] [-1.06151430e-09 1.06151430e-09 -2.72868168e-27] [ 1.06151430e-09 -1.06151430e-09 2.72865278e-27] [ 2.57767793e-10 1.53193840e-10 -3.93793303e-28] [-2.57767793e-10 -1.53193840e-10 3.93793303e-28] [-1.53193840e-10 2.57767793e-10 -6.62606478e-28] [ 1.53193840e-10 -2.57767793e-10 6.62606478e-28] [-2.57767793e-10 1.53193840e-10 -3.93793303e-28] [ 2.57767793e-10 -1.53193840e-10 3.93793303e-28] [ 1.53193840e-10 2.57767793e-10 -6.62606478e-28] [-1.53193840e-10 -2.57767793e-10 6.62606478e-28] [ 1.39746422e-10 -4.80221858e-10 1.23449484e-27] [-1.39746422e-10 4.80221858e-10 -1.23437926e-27] [ 4.80221858e-10 1.39746422e-10 -3.59168172e-28] [-4.80221858e-10 -1.39746422e-10 3.59225965e-28] [-1.39746422e-10 -4.80221858e-10 1.23437926e-27] [ 1.39746422e-10 4.80221858e-10 -1.23449484e-27] [-4.80221858e-10 1.39746422e-10 -3.59225965e-28] [ 4.80221858e-10 -1.39746422e-10 3.59168172e-28] [-2.58056097e-10 -2.58056097e-10 -4.48375098e-09] [ 2.58056097e-10 2.58056097e-10 -4.48375098e-09] [ 2.58056097e-10 -2.58056097e-10 -4.48375098e-09] [-2.58056097e-10 2.58056097e-10 -4.48375098e-09] [ 2.58056097e-10 -2.58056097e-10 4.48375098e-09] [-2.58056097e-10 2.58056097e-10 4.48375098e-09] [-2.58056097e-10 -2.58056097e-10 4.48375098e-09] [ 2.58056097e-10 2.58056097e-10 4.48375098e-09]] stress = [ 3.36215810e-11 3.36215810e-11 9.91704945e-12 -8.04487044e-27 4.77270240e-36 3.36132044e-52] energy per atom = -4.048788456322732 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0