element(s): ['C', 'Fe'] AFLOW prototype label: AB3_oP16_62_c_cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.5819', '1.2548953', '0.8153317', '0.87935833', '0.56538952', '0.033374357', '0.1447984', '0.82176834', '0.9394567', '0.34163619'] Parameter values for parameter set 1: ['5.3664', '1.2922443', '0.93984794', '0.35738638', '0.54444402', '0.046892097', '0.3121214', '0.81680202', '0.93061887', '0.16103236'] model name: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.87935833 0.25 0.56538952] [0.03337436 0.25 0.1447984 ] [0.82176834 0.9394567 0.34163619]] spacegroup = 62 cell = [[5.5819, 0, 0], [0, 7.0047, 0], [0, 0, 4.5511]] ========================================= Step Time Energy fmax BFGS: 0 20:54:26 -77.052501 2.591637 BFGS: 1 20:54:26 -77.395536 2.511086 BFGS: 2 20:54:26 -77.822499 2.394583 BFGS: 3 20:54:26 -78.208413 2.270392 BFGS: 4 20:54:26 -78.553185 2.140766 BFGS: 5 20:54:26 -78.857657 2.008241 BFGS: 6 20:54:26 -79.123621 1.875351 BFGS: 7 20:54:26 -79.353742 1.744390 BFGS: 8 20:54:26 -79.551408 1.617232 BFGS: 9 20:54:26 -79.707518 1.413614 BFGS: 10 20:54:26 -79.850810 1.283241 BFGS: 11 20:54:26 -79.979851 1.168714 BFGS: 12 20:54:26 -80.094307 1.075628 BFGS: 13 20:54:26 -80.255501 1.268251 BFGS: 14 20:54:26 -80.461148 0.846554 BFGS: 15 20:54:26 -80.553762 0.538804 BFGS: 16 20:54:26 -80.613193 0.496657 BFGS: 17 20:54:26 -80.651516 0.575329 BFGS: 18 20:54:26 -80.683587 0.530313 BFGS: 19 20:54:26 -80.731841 0.533764 BFGS: 20 20:54:26 -80.749627 0.331947 BFGS: 21 20:54:26 -80.783604 0.306231 BFGS: 22 20:54:26 -80.810534 0.597102 BFGS: 23 20:54:26 -80.870093 0.510220 BFGS: 24 20:54:26 -80.884483 0.477596 BFGS: 25 20:54:26 -80.910916 0.331455 BFGS: 26 20:54:26 -80.912001 0.773093 BFGS: 27 20:54:26 -80.924875 0.542082 BFGS: 28 20:54:26 -80.933611 0.303362 BFGS: 29 20:54:26 -80.950788 0.422539 BFGS: 30 20:54:26 -80.968883 0.398596 BFGS: 31 20:54:26 -80.984707 0.340721 BFGS: 32 20:54:27 -80.997287 0.258648 BFGS: 33 20:54:27 -81.008434 0.233534 BFGS: 34 20:54:27 -81.024654 0.226788 BFGS: 35 20:54:27 -81.038006 0.182586 BFGS: 36 20:54:27 -81.047651 0.204850 BFGS: 37 20:54:27 -81.053576 0.193149 BFGS: 38 20:54:27 -81.057567 0.138764 BFGS: 39 20:54:27 -81.058489 0.073691 BFGS: 40 20:54:27 -81.058624 0.049887 BFGS: 41 20:54:27 -81.058832 0.046701 BFGS: 42 20:54:27 -81.059179 0.071517 BFGS: 43 20:54:27 -81.059799 0.097798 BFGS: 44 20:54:27 -81.060347 0.080560 BFGS: 45 20:54:27 -81.060588 0.028053 BFGS: 46 20:54:27 -81.060644 0.007625 BFGS: 47 20:54:27 -81.060654 0.008005 BFGS: 48 20:54:27 -81.060660 0.006910 BFGS: 49 20:54:27 -81.060662 0.003111 BFGS: 50 20:54:27 -81.060663 0.000660 BFGS: 51 20:54:27 -81.060663 0.000493 BFGS: 52 20:54:27 -81.060663 0.000444 BFGS: 53 20:54:27 -81.060663 0.000243 BFGS: 54 20:54:27 -81.060663 0.000058 BFGS: 55 20:54:27 -81.060663 0.000007 BFGS: 56 20:54:27 -81.060663 0.000002 BFGS: 57 20:54:27 -81.060663 0.000000 BFGS: 58 20:54:27 -81.060663 0.000000 BFGS: 59 20:54:27 -81.060663 0.000000 Minimization converged after 59 steps. Maximum force component: 6.9527833221685875e-09 eV/Angstrom Maximum stress component: 4.4599331253215975e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.86781066 0.25 0.52915102] [0.63218934 0.75 0.02915102] [0.13218934 0.75 0.47084898] [0.36781066 0.25 0.97084898] [0.03280834 0.25 0.14159553] [0.46719166 0.75 0.64159553] [0.96719166 0.75 0.85840447] [0.53280834 0.25 0.35840447] [0.83851092 0.93489617 0.32637377] [0.66148908 0.06510383 0.82637377] [0.16148908 0.43489617 0.67362623] [0.33851092 0.56510383 0.17362623] [0.16148908 0.06510383 0.67362623] [0.33851092 0.93489617 0.17362623] [0.83851092 0.56510383 0.32637377] [0.66148908 0.43489617 0.82637377]] cellpar = Cell([[5.278641858756275, 3.191977233532603e-36, 0.0], [-5.558585376495529e-35, 6.436914950076297, 0.0], [0.0, 0.0, 4.577913951039934]]) forces = [[-3.61705277e-09 -7.61674583e-30 -6.95278332e-09] [ 3.61705277e-09 2.18721982e-45 -6.95278332e-09] [ 3.61705277e-09 7.61674583e-30 6.95278332e-09] [-3.61705277e-09 -5.07783055e-30 6.95278332e-09] [-3.02756562e-09 -1.26945764e-30 -4.02916979e-09] [ 3.02756562e-09 -2.53891528e-30 -4.02916979e-09] [ 3.02756562e-09 1.26945764e-30 4.02916979e-09] [-3.02756562e-09 -2.53891528e-30 4.02916979e-09] [-3.21628922e-09 -5.12577143e-09 5.77212267e-09] [ 3.21628922e-09 5.12577143e-09 5.77212267e-09] [ 3.21628922e-09 -5.12577143e-09 -5.77212267e-09] [-3.21628922e-09 5.12577143e-09 -5.77212267e-09] [ 3.21628922e-09 5.12577143e-09 -5.77212267e-09] [-3.21628922e-09 -5.12577143e-09 -5.77212267e-09] [-3.21628922e-09 5.12577143e-09 5.77212267e-09] [ 3.21628922e-09 -5.12577143e-09 5.77212267e-09]] stress = [-8.74840124e-11 -1.38570847e-10 4.45993313e-10 0.00000000e+00 0.00000000e+00 1.02391689e-45] energy per atom = -5.0662914265440735 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.35738638 0.25 0.54444402] [0.0468921 0.25 0.3121214 ] [0.81680202 0.93061887 0.16103236]] spacegroup = 62 cell = [[5.3664, 0, 0], [0, 6.9347, 0], [0, 0, 5.0436]] ========================================= Step Time Energy fmax BFGS: 0 20:54:28 -76.631116 2.668516 BFGS: 1 20:54:28 -76.956658 2.613407 BFGS: 2 20:54:28 -77.351986 2.534180 BFGS: 3 20:54:28 -77.714723 2.446881 BFGS: 4 20:54:28 -78.046799 2.351622 BFGS: 5 20:54:28 -78.350305 2.248767 BFGS: 6 20:54:28 -78.627522 2.138888 BFGS: 7 20:54:28 -78.880841 2.022679 BFGS: 8 20:54:28 -79.112638 1.900874 BFGS: 9 20:54:28 -79.325114 1.774166 BFGS: 10 20:54:28 -79.520187 1.643165 BFGS: 11 20:54:28 -79.699420 1.508370 BFGS: 12 20:54:28 -79.854247 1.365071 BFGS: 13 20:54:28 -79.974957 1.234821 BFGS: 14 20:54:28 -80.085411 1.106933 BFGS: 15 20:54:28 -80.186738 0.978452 BFGS: 16 20:54:28 -80.279713 0.849301 BFGS: 17 20:54:29 -80.365188 0.719494 BFGS: 18 20:54:29 -80.443821 0.588879 BFGS: 19 20:54:29 -80.515999 0.578106 BFGS: 20 20:54:29 -80.581908 0.569590 BFGS: 21 20:54:29 -80.641688 0.560571 BFGS: 22 20:54:29 -80.688133 0.552234 BFGS: 23 20:54:29 -80.725334 0.499660 BFGS: 24 20:54:29 -80.749751 0.290337 BFGS: 25 20:54:29 -80.782152 0.350591 BFGS: 26 20:54:29 -80.795412 0.322963 BFGS: 27 20:54:29 -80.819035 0.189149 BFGS: 28 20:54:29 -80.827380 0.156615 BFGS: 29 20:54:29 -80.831731 0.149008 BFGS: 30 20:54:29 -80.837963 0.130890 BFGS: 31 20:54:29 -80.839192 0.134744 BFGS: 32 20:54:29 -80.841853 0.122699 BFGS: 33 20:54:29 -80.850557 0.234146 BFGS: 34 20:54:29 -80.853432 0.284346 BFGS: 35 20:54:29 -80.861792 0.227643 BFGS: 36 20:54:29 -80.872296 0.198392 BFGS: 37 20:54:29 -80.883043 0.261994 BFGS: 38 20:54:29 -80.887352 0.164734 BFGS: 39 20:54:29 -80.894607 0.095931 BFGS: 40 20:54:29 -80.897641 0.090149 BFGS: 41 20:54:29 -80.899906 0.081334 BFGS: 42 20:54:29 -80.901029 0.068747 BFGS: 43 20:54:29 -80.901789 0.059688 BFGS: 44 20:54:29 -80.902135 0.026958 BFGS: 45 20:54:29 -80.902246 0.021504 BFGS: 46 20:54:29 -80.902290 0.021127 BFGS: 47 20:54:29 -80.902349 0.021934 BFGS: 48 20:54:29 -80.902412 0.020268 BFGS: 49 20:54:29 -80.902480 0.015877 BFGS: 50 20:54:29 -80.902523 0.011180 BFGS: 51 20:54:29 -80.902545 0.008250 BFGS: 52 20:54:29 -80.902558 0.009449 BFGS: 53 20:54:29 -80.902572 0.010557 BFGS: 54 20:54:29 -80.902586 0.008202 BFGS: 55 20:54:29 -80.902594 0.004140 BFGS: 56 20:54:29 -80.902598 0.003372 BFGS: 57 20:54:29 -80.902601 0.003041 BFGS: 58 20:54:29 -80.902606 0.003864 BFGS: 59 20:54:29 -80.902609 0.004038 BFGS: 60 20:54:29 -80.902611 0.003632 BFGS: 61 20:54:29 -80.902613 0.003003 BFGS: 62 20:54:29 -80.902617 0.004877 BFGS: 63 20:54:29 -80.902625 0.006707 BFGS: 64 20:54:29 -80.902636 0.006666 BFGS: 65 20:54:29 -80.902643 0.003712 BFGS: 66 20:54:29 -80.902645 0.000877 BFGS: 67 20:54:29 -80.902645 0.000110 BFGS: 68 20:54:29 -80.902645 0.000013 BFGS: 69 20:54:29 -80.902645 0.000002 BFGS: 70 20:54:29 -80.902645 0.000000 BFGS: 71 20:54:29 -80.902645 0.000000 BFGS: 72 20:54:29 -80.902645 0.000000 Minimization converged after 72 steps. Maximum force component: 1.0011252954864116e-08 eV/Angstrom Maximum stress component: 3.504817070387198e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.35830683 0.25 0.54032622] [0.14169317 0.75 0.04032622] [0.64169317 0.75 0.45967378] [0.85830683 0.25 0.95967378] [0.02434952 0.25 0.33538254] [0.47565048 0.75 0.83538254] [0.97565048 0.75 0.66461746] [0.52434952 0.25 0.16461746] [0.82048747 0.93171218 0.15714478] [0.67951253 0.06828782 0.65714478] [0.17951253 0.43171218 0.84285522] [0.32048747 0.56828782 0.34285522] [0.17951253 0.06828782 0.84285522] [0.32048747 0.93171218 0.34285522] [0.82048747 0.56828782 0.15714478] [0.67951253 0.43171218 0.65714478]] cellpar = Cell([[5.025321667799155, 1.566388962200837e-35, 0.0], [-1.6117138135631003e-36, 6.5247165590793, 0.0], [0.0, 0.0, 4.720822601666675]]) forces = [[ 3.35840227e-09 2.57354691e-30 -7.65117120e-09] [-3.35840227e-09 3.86032036e-30 -7.65117120e-09] [-3.35840227e-09 -2.57354691e-30 7.65117120e-09] [ 3.35840227e-09 1.28677345e-30 7.65117120e-09] [ 2.60748849e-09 8.12752191e-45 -1.80108676e-09] [-2.60748849e-09 2.57354691e-30 -1.80108676e-09] [-2.60748849e-09 -8.12752191e-45 1.80108676e-09] [ 2.60748849e-09 -2.57354691e-30 1.80108676e-09] [ 6.30303624e-10 1.00112530e-08 3.18463443e-10] [-6.30303624e-10 -1.00112530e-08 3.18463443e-10] [-6.30303624e-10 1.00112530e-08 -3.18463443e-10] [ 6.30303624e-10 -1.00112530e-08 -3.18463443e-10] [-6.30303624e-10 -1.00112530e-08 -3.18463443e-10] [ 6.30303624e-10 1.00112530e-08 -3.18463443e-10] [ 6.30303624e-10 -1.00112530e-08 3.18463443e-10] [-6.30303624e-10 1.00112530e-08 3.18463443e-10]] stress = [ 2.54701398e-10 -3.50481707e-10 -2.77257933e-10 0.00000000e+00 0.00000000e+00 4.81177059e-32] energy per atom = -5.056415340644617 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1