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 16:52:28 -113.337637 1.571840 BFGS: 1 16:52:28 -113.450072 1.554734 BFGS: 2 16:52:28 -113.686596 1.515304 BFGS: 3 16:52:28 -113.907653 1.474260 BFGS: 4 16:52:28 -114.115341 1.431919 BFGS: 5 16:52:28 -114.311439 1.388533 BFGS: 6 16:52:28 -114.497457 1.344303 BFGS: 7 16:52:28 -114.674658 1.299389 BFGS: 8 16:52:28 -114.844089 1.253910 BFGS: 9 16:52:28 -115.006599 1.207962 BFGS: 10 16:52:28 -115.162863 1.161612 BFGS: 11 16:52:28 -115.313402 1.114908 BFGS: 12 16:52:28 -115.458602 1.067881 BFGS: 13 16:52:28 -115.598733 1.020549 BFGS: 14 16:52:28 -115.733965 0.972918 BFGS: 15 16:52:28 -115.864382 0.924985 BFGS: 16 16:52:28 -115.989956 0.875802 BFGS: 17 16:52:28 -116.110509 0.825924 BFGS: 18 16:52:28 -116.225989 0.776081 BFGS: 19 16:52:28 -116.336282 0.726171 BFGS: 20 16:52:28 -116.441223 0.676099 BFGS: 21 16:52:28 -116.540604 0.625778 BFGS: 22 16:52:28 -116.634181 0.575126 BFGS: 23 16:52:28 -116.721677 0.524065 BFGS: 24 16:52:28 -116.802784 0.472522 BFGS: 25 16:52:28 -116.877171 0.420429 BFGS: 26 16:52:28 -116.944478 0.367722 BFGS: 27 16:52:28 -117.004320 0.334138 BFGS: 28 16:52:28 -117.056286 0.300412 BFGS: 29 16:52:29 -117.099933 0.262222 BFGS: 30 16:52:29 -117.134844 0.218967 BFGS: 31 16:52:29 -117.162214 0.170694 BFGS: 32 16:52:29 -117.182088 0.128307 BFGS: 33 16:52:29 -117.193917 0.139930 BFGS: 34 16:52:29 -117.197649 0.158618 BFGS: 35 16:52:29 -117.200750 0.155737 BFGS: 36 16:52:29 -117.206387 0.123395 BFGS: 37 16:52:29 -117.208082 0.097078 BFGS: 38 16:52:29 -117.208929 0.080851 BFGS: 39 16:52:29 -117.210053 0.078147 BFGS: 40 16:52:29 -117.212849 0.088781 BFGS: 41 16:52:29 -117.217299 0.086342 BFGS: 42 16:52:29 -117.222285 0.061438 BFGS: 43 16:52:29 -117.225143 0.060001 BFGS: 44 16:52:29 -117.226490 0.047095 BFGS: 45 16:52:29 -117.227488 0.033050 BFGS: 46 16:52:29 -117.228378 0.030789 BFGS: 47 16:52:29 -117.228875 0.020355 BFGS: 48 16:52:29 -117.229003 0.011893 BFGS: 49 16:52:29 -117.229034 0.008859 BFGS: 50 16:52:29 -117.229063 0.007089 BFGS: 51 16:52:29 -117.229094 0.006403 BFGS: 52 16:52:29 -117.229115 0.007095 BFGS: 53 16:52:29 -117.229127 0.007982 BFGS: 54 16:52:29 -117.229139 0.008479 BFGS: 55 16:52:29 -117.229157 0.008150 BFGS: 56 16:52:29 -117.229178 0.006399 BFGS: 57 16:52:30 -117.229193 0.005760 BFGS: 58 16:52:30 -117.229203 0.004873 BFGS: 59 16:52:30 -117.229213 0.004755 BFGS: 60 16:52:30 -117.229225 0.003248 BFGS: 61 16:52:30 -117.229235 0.001947 BFGS: 62 16:52:30 -117.229238 0.001329 BFGS: 63 16:52:30 -117.229239 0.000712 BFGS: 64 16:52:30 -117.229239 0.000444 BFGS: 65 16:52:30 -117.229239 0.000250 BFGS: 66 16:52:30 -117.229239 0.000101 BFGS: 67 16:52:30 -117.229239 0.000065 BFGS: 68 16:52:30 -117.229239 0.000030 BFGS: 69 16:52:30 -117.229239 0.000011 BFGS: 70 16:52:30 -117.229239 0.000002 BFGS: 71 16:52:30 -117.229239 0.000000 BFGS: 72 16:52:30 -117.229239 0.000000 BFGS: 73 16:52:30 -117.229239 0.000000 Minimization converged after 73 steps. Maximum force component: 3.043702193061825e-09 eV/Angstrom Maximum stress component: 1.0157823146502884e-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 0.00000000e+00] [5.96224206e-01 5.96224206e-01 3.35090530e-33] [9.62242056e-02 9.03775794e-01 5.00000000e-01] [9.03775794e-01 9.62242056e-02 5.00000000e-01] [4.70574165e-01 1.32844727e-01 3.35090530e-33] [5.29425835e-01 8.67155273e-01 1.34036212e-33] [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 0.00000000e+00] [7.56080701e-01 5.26417640e-02 2.95298530e-33] [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 8.37726326e-33] [9.47358236e-01 2.43919299e-01 0.00000000e+00] [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([[8.569352000074666, 3.918359459038501e-36, -1.0389211509805893e-31], [4.1548634818730574e-36, 8.569352000074653, 1.6152487012020317e-17], [-1.667701808403025e-32, 8.295668325719934e-18, 4.597993125607681]]) forces = [[-1.15313719e-09 -1.15313719e-09 -2.17356382e-27] [ 1.15313719e-09 1.15313719e-09 2.17356382e-27] [ 1.15313719e-09 -1.15313719e-09 -2.17356382e-27] [-1.15313719e-09 1.15313719e-09 2.17356382e-27] [-3.64551070e-10 -4.21522993e-10 -7.94647716e-28] [ 3.64551070e-10 4.21522993e-10 7.94647716e-28] [ 4.21522993e-10 -3.64551070e-10 -6.87090547e-28] [-4.21522993e-10 3.64551070e-10 6.87033872e-28] [ 3.64551070e-10 -4.21522993e-10 -7.94647716e-28] [-3.64551070e-10 4.21522993e-10 7.94647716e-28] [-4.21522993e-10 -3.64551070e-10 -6.87033872e-28] [ 4.21522993e-10 3.64551070e-10 6.87147222e-28] [ 2.79610271e-10 -1.14935178e-09 -2.16642865e-27] [-2.79610271e-10 1.14935178e-09 2.16642865e-27] [ 1.14935178e-09 2.79610271e-10 5.27041166e-28] [-1.14935178e-09 -2.79610271e-10 -5.27041166e-28] [-2.79610271e-10 -1.14935178e-09 -2.16642865e-27] [ 2.79610271e-10 1.14935178e-09 2.16642865e-27] [-1.14935178e-09 2.79610271e-10 5.27041166e-28] [ 1.14935178e-09 -2.79610271e-10 -5.27041166e-28] [-4.63351837e-10 -4.63351837e-10 -3.04370219e-09] [ 4.63351837e-10 4.63351837e-10 -3.04370219e-09] [ 4.63351837e-10 -4.63351837e-10 -3.04370219e-09] [-4.63351837e-10 4.63351837e-10 -3.04370219e-09] [ 4.63351837e-10 -4.63351837e-10 3.04370219e-09] [-4.63351837e-10 4.63351837e-10 3.04370219e-09] [-4.63351837e-10 -4.63351837e-10 3.04370219e-09] [ 4.63351837e-10 4.63351837e-10 3.04370219e-09]] stress = [-4.64518727e-11 -4.64518727e-11 -1.01578231e-10 -1.93614839e-26 3.91033686e-35 4.02388489e-51] energy per atom = -4.1867585380755 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0