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: MEAM_LAMMPS_AsadiZaeemNouranian_2015_Fe__MO_492310898779_002 ==== 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 17:39:51 -113.337637 1.5718 BFGS: 1 17:39:51 -113.450072 1.5547 BFGS: 2 17:39:51 -113.686596 1.5153 BFGS: 3 17:39:51 -113.907653 1.4743 BFGS: 4 17:39:51 -114.115341 1.4319 BFGS: 5 17:39:51 -114.311439 1.3885 BFGS: 6 17:39:51 -114.497457 1.3443 BFGS: 7 17:39:51 -114.674658 1.2994 BFGS: 8 17:39:51 -114.844089 1.2539 BFGS: 9 17:39:51 -115.006599 1.2080 BFGS: 10 17:39:51 -115.162863 1.1616 BFGS: 11 17:39:51 -115.313402 1.1149 BFGS: 12 17:39:51 -115.458602 1.0679 BFGS: 13 17:39:51 -115.598733 1.0205 BFGS: 14 17:39:51 -115.733965 0.9729 BFGS: 15 17:39:51 -115.864382 0.9250 BFGS: 16 17:39:51 -115.989956 0.8758 BFGS: 17 17:39:51 -116.110509 0.8259 BFGS: 18 17:39:51 -116.225989 0.7761 BFGS: 19 17:39:51 -116.336282 0.7262 BFGS: 20 17:39:51 -116.441223 0.6761 BFGS: 21 17:39:51 -116.540604 0.6258 BFGS: 22 17:39:51 -116.634181 0.5751 BFGS: 23 17:39:51 -116.721677 0.5241 BFGS: 24 17:39:51 -116.802784 0.4725 BFGS: 25 17:39:51 -116.877171 0.4204 BFGS: 26 17:39:51 -116.944478 0.3677 BFGS: 27 17:39:51 -117.004320 0.3341 BFGS: 28 17:39:51 -117.056286 0.3004 BFGS: 29 17:39:51 -117.099933 0.2622 BFGS: 30 17:39:51 -117.134844 0.2190 BFGS: 31 17:39:51 -117.162214 0.1707 BFGS: 32 17:39:51 -117.182088 0.1283 BFGS: 33 17:39:51 -117.193917 0.1399 BFGS: 34 17:39:51 -117.197649 0.1586 BFGS: 35 17:39:51 -117.200750 0.1557 BFGS: 36 17:39:51 -117.206387 0.1234 BFGS: 37 17:39:51 -117.208082 0.0971 BFGS: 38 17:39:51 -117.208929 0.0809 BFGS: 39 17:39:51 -117.210053 0.0781 BFGS: 40 17:39:51 -117.212849 0.0888 BFGS: 41 17:39:51 -117.217299 0.0863 BFGS: 42 17:39:51 -117.222285 0.0614 BFGS: 43 17:39:51 -117.225143 0.0600 BFGS: 44 17:39:51 -117.226490 0.0471 BFGS: 45 17:39:51 -117.227488 0.0331 BFGS: 46 17:39:51 -117.228378 0.0308 BFGS: 47 17:39:51 -117.228875 0.0204 BFGS: 48 17:39:51 -117.229003 0.0119 BFGS: 49 17:39:51 -117.229034 0.0089 BFGS: 50 17:39:51 -117.229063 0.0071 BFGS: 51 17:39:51 -117.229094 0.0064 BFGS: 52 17:39:51 -117.229115 0.0071 BFGS: 53 17:39:51 -117.229127 0.0080 BFGS: 54 17:39:51 -117.229139 0.0085 BFGS: 55 17:39:51 -117.229157 0.0081 BFGS: 56 17:39:51 -117.229178 0.0064 BFGS: 57 17:39:51 -117.229193 0.0058 BFGS: 58 17:39:51 -117.229203 0.0049 BFGS: 59 17:39:51 -117.229213 0.0048 BFGS: 60 17:39:51 -117.229225 0.0032 BFGS: 61 17:39:51 -117.229235 0.0019 BFGS: 62 17:39:51 -117.229238 0.0013 BFGS: 63 17:39:51 -117.229239 0.0007 BFGS: 64 17:39:51 -117.229239 0.0004 BFGS: 65 17:39:51 -117.229239 0.0002 BFGS: 66 17:39:51 -117.229239 0.0001 BFGS: 67 17:39:51 -117.229239 0.0001 BFGS: 68 17:39:51 -117.229239 0.0000 BFGS: 69 17:39:51 -117.229239 0.0000 BFGS: 70 17:39:51 -117.229239 0.0000 BFGS: 71 17:39:51 -117.229239 0.0000 BFGS: 72 17:39:51 -117.229239 0.0000 BFGS: 73 17:39:51 -117.229239 0.0000 Minimization converged after 73 steps. Maximum force component: 3.043698040133824e-09 eV/Angstrom Maximum stress component: 1.0157911760987641e-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 = [[4.03775794e-01 4.03775794e-01 5.98974323e-33] [5.96224206e-01 5.96224206e-01 0.00000000e+00] [9.62242056e-02 9.03775794e-01 5.00000000e-01] [9.03775794e-01 9.62242056e-02 5.00000000e-01] [4.70574165e-01 1.32844727e-01 0.00000000e+00] [5.29425835e-01 8.67155273e-01 0.00000000e+00] [3.67155273e-01 9.70574165e-01 5.00000000e-01] [6.32844727e-01 2.94258347e-02 5.00000000e-01] [2.94258347e-02 6.32844727e-01 5.00000000e-01] [9.70574165e-01 3.67155273e-01 5.00000000e-01] [1.32844727e-01 4.70574165e-01 0.00000000e+00] [8.67155273e-01 5.29425835e-01 3.35090530e-34] [7.56080701e-01 5.26417640e-02 0.00000000e+00] [2.43919299e-01 9.47358236e-01 0.00000000e+00] [4.47358236e-01 2.56080701e-01 5.00000000e-01] [5.52641764e-01 7.43919299e-01 5.00000000e-01] [7.43919299e-01 5.52641764e-01 5.00000000e-01] [2.56080701e-01 4.47358236e-01 5.00000000e-01] [5.26417640e-02 7.56080701e-01 0.00000000e+00] [9.47358236e-01 2.43919299e-01 4.06297268e-33] [1.91792955e-01 1.91792955e-01 2.54047200e-01] [8.08207045e-01 8.08207045e-01 2.54047200e-01] [3.08207045e-01 6.91792955e-01 7.54047200e-01] [6.91792955e-01 3.08207045e-01 7.54047200e-01] [3.08207045e-01 6.91792955e-01 2.45952800e-01] [6.91792955e-01 3.08207045e-01 2.45952800e-01] [1.91792955e-01 1.91792955e-01 7.45952800e-01] [8.08207045e-01 8.08207045e-01 7.45952800e-01]] cellpar = Cell([[8.569352000074657, 1.7120724007885146e-36, 1.6975312780961326e-31], [-3.47200609708225e-36, 8.569352000074657, 3.4537068389936403e-18], [2.215265268631625e-32, 1.5220555137798646e-18, 4.5979931256076805]]) forces = [[-1.15315125e-09 -1.15315125e-09 -4.64754670e-28] [ 1.15315125e-09 1.15315125e-09 4.64754670e-28] [ 1.15315125e-09 -1.15315125e-09 -4.64754670e-28] [-1.15315125e-09 1.15315125e-09 4.64754670e-28] [-3.64558559e-10 -4.21501307e-10 -1.69877716e-28] [ 3.64558559e-10 4.21501307e-10 1.69891885e-28] [ 4.21501307e-10 -3.64558559e-10 -1.46928074e-28] [-4.21501307e-10 3.64558559e-10 1.46928074e-28] [ 3.64558559e-10 -4.21501307e-10 -1.69877716e-28] [-3.64558559e-10 4.21501307e-10 1.69877716e-28] [-4.21501307e-10 -3.64558559e-10 -1.46928074e-28] [ 4.21501307e-10 3.64558559e-10 1.46928074e-28] [ 2.79618561e-10 -1.14933439e-09 -4.63216361e-28] [-2.79618561e-10 1.14933439e-09 4.63230530e-28] [ 1.14933439e-09 2.79618561e-10 1.12730120e-28] [-1.14933439e-09 -2.79618561e-10 -1.12715951e-28] [-2.79618561e-10 -1.14933439e-09 -4.63230530e-28] [ 2.79618561e-10 1.14933439e-09 4.63230530e-28] [-1.14933439e-09 2.79618561e-10 1.12723035e-28] [ 1.14933439e-09 -2.79618561e-10 -1.12723035e-28] [-4.63345424e-10 -4.63345424e-10 -3.04369804e-09] [ 4.63345424e-10 4.63345424e-10 -3.04369804e-09] [ 4.63345424e-10 -4.63345424e-10 -3.04369804e-09] [-4.63345424e-10 4.63345424e-10 -3.04369804e-09] [ 4.63345424e-10 -4.63345424e-10 3.04369804e-09] [-4.63345424e-10 4.63345424e-10 3.04369804e-09] [-4.63345424e-10 -4.63345424e-10 3.04369804e-09] [ 4.63345424e-10 4.63345424e-10 3.04369804e-09]] stress = [-4.64531498e-11 -4.64531498e-11 -1.01579118e-10 8.78713627e-27 -9.77584208e-36 -7.93652802e-53] energy per atom = -4.186758538075499 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0