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 09:10:39 -77.052501 2.5916 BFGS: 1 09:10:39 -77.395536 2.5111 BFGS: 2 09:10:39 -77.822499 2.3946 BFGS: 3 09:10:39 -78.208413 2.2704 BFGS: 4 09:10:39 -78.553185 2.1408 BFGS: 5 09:10:39 -78.857657 2.0082 BFGS: 6 09:10:39 -79.123621 1.8754 BFGS: 7 09:10:39 -79.353742 1.7444 BFGS: 8 09:10:39 -79.551408 1.6172 BFGS: 9 09:10:39 -79.707518 1.4136 BFGS: 10 09:10:39 -79.850810 1.2832 BFGS: 11 09:10:39 -79.979851 1.1687 BFGS: 12 09:10:39 -80.094307 1.0756 BFGS: 13 09:10:39 -80.255501 1.2683 BFGS: 14 09:10:39 -80.461148 0.8466 BFGS: 15 09:10:39 -80.553762 0.5388 BFGS: 16 09:10:39 -80.613193 0.4967 BFGS: 17 09:10:39 -80.651516 0.5753 BFGS: 18 09:10:39 -80.683587 0.5303 BFGS: 19 09:10:39 -80.731841 0.5338 BFGS: 20 09:10:39 -80.749627 0.3319 BFGS: 21 09:10:39 -80.783604 0.3062 BFGS: 22 09:10:39 -80.810534 0.5971 BFGS: 23 09:10:39 -80.870093 0.5102 BFGS: 24 09:10:39 -80.884483 0.4776 BFGS: 25 09:10:39 -80.910916 0.3315 BFGS: 26 09:10:39 -80.912001 0.7731 BFGS: 27 09:10:39 -80.924875 0.5421 BFGS: 28 09:10:39 -80.933611 0.3034 BFGS: 29 09:10:39 -80.950788 0.4225 BFGS: 30 09:10:39 -80.968883 0.3986 BFGS: 31 09:10:39 -80.984707 0.3407 BFGS: 32 09:10:39 -80.997287 0.2586 BFGS: 33 09:10:39 -81.008434 0.2335 BFGS: 34 09:10:39 -81.024654 0.2268 BFGS: 35 09:10:39 -81.038006 0.1826 BFGS: 36 09:10:39 -81.047651 0.2048 BFGS: 37 09:10:39 -81.053576 0.1931 BFGS: 38 09:10:39 -81.057567 0.1388 BFGS: 39 09:10:39 -81.058489 0.0737 BFGS: 40 09:10:39 -81.058624 0.0499 BFGS: 41 09:10:39 -81.058832 0.0467 BFGS: 42 09:10:39 -81.059179 0.0715 BFGS: 43 09:10:39 -81.059799 0.0978 BFGS: 44 09:10:39 -81.060347 0.0806 BFGS: 45 09:10:39 -81.060588 0.0281 BFGS: 46 09:10:39 -81.060644 0.0076 BFGS: 47 09:10:39 -81.060654 0.0080 BFGS: 48 09:10:39 -81.060660 0.0069 BFGS: 49 09:10:39 -81.060662 0.0031 BFGS: 50 09:10:39 -81.060663 0.0007 BFGS: 51 09:10:39 -81.060663 0.0005 BFGS: 52 09:10:39 -81.060663 0.0004 BFGS: 53 09:10:39 -81.060663 0.0002 BFGS: 54 09:10:39 -81.060663 0.0001 BFGS: 55 09:10:39 -81.060663 0.0000 BFGS: 56 09:10:39 -81.060663 0.0000 BFGS: 57 09:10:39 -81.060663 0.0000 BFGS: 58 09:10:39 -81.060663 0.0000 BFGS: 59 09:10:39 -81.060663 0.0000 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 09:10:41 -76.631116 2.6685 BFGS: 1 09:10:41 -76.956658 2.6134 BFGS: 2 09:10:41 -77.351986 2.5342 BFGS: 3 09:10:41 -77.714723 2.4469 BFGS: 4 09:10:41 -78.046799 2.3516 BFGS: 5 09:10:41 -78.350305 2.2488 BFGS: 6 09:10:41 -78.627522 2.1389 BFGS: 7 09:10:41 -78.880841 2.0227 BFGS: 8 09:10:41 -79.112638 1.9009 BFGS: 9 09:10:41 -79.325114 1.7742 BFGS: 10 09:10:41 -79.520187 1.6432 BFGS: 11 09:10:41 -79.699420 1.5084 BFGS: 12 09:10:41 -79.854247 1.3651 BFGS: 13 09:10:41 -79.974957 1.2348 BFGS: 14 09:10:41 -80.085411 1.1069 BFGS: 15 09:10:41 -80.186738 0.9785 BFGS: 16 09:10:41 -80.279713 0.8493 BFGS: 17 09:10:41 -80.365188 0.7195 BFGS: 18 09:10:41 -80.443821 0.5889 BFGS: 19 09:10:41 -80.515999 0.5781 BFGS: 20 09:10:41 -80.581908 0.5696 BFGS: 21 09:10:41 -80.641688 0.5606 BFGS: 22 09:10:41 -80.688133 0.5522 BFGS: 23 09:10:41 -80.725334 0.4997 BFGS: 24 09:10:41 -80.749751 0.2903 BFGS: 25 09:10:41 -80.782152 0.3506 BFGS: 26 09:10:41 -80.795412 0.3230 BFGS: 27 09:10:41 -80.819035 0.1891 BFGS: 28 09:10:41 -80.827380 0.1566 BFGS: 29 09:10:41 -80.831731 0.1490 BFGS: 30 09:10:41 -80.837963 0.1309 BFGS: 31 09:10:41 -80.839192 0.1347 BFGS: 32 09:10:41 -80.841853 0.1227 BFGS: 33 09:10:41 -80.850557 0.2341 BFGS: 34 09:10:41 -80.853432 0.2843 BFGS: 35 09:10:41 -80.861792 0.2276 BFGS: 36 09:10:41 -80.872296 0.1984 BFGS: 37 09:10:41 -80.883043 0.2620 BFGS: 38 09:10:41 -80.887352 0.1647 BFGS: 39 09:10:41 -80.894607 0.0959 BFGS: 40 09:10:41 -80.897641 0.0901 BFGS: 41 09:10:41 -80.899906 0.0813 BFGS: 42 09:10:41 -80.901029 0.0687 BFGS: 43 09:10:41 -80.901789 0.0597 BFGS: 44 09:10:41 -80.902135 0.0270 BFGS: 45 09:10:41 -80.902246 0.0215 BFGS: 46 09:10:41 -80.902290 0.0211 BFGS: 47 09:10:41 -80.902349 0.0219 BFGS: 48 09:10:41 -80.902412 0.0203 BFGS: 49 09:10:41 -80.902480 0.0159 BFGS: 50 09:10:41 -80.902523 0.0112 BFGS: 51 09:10:41 -80.902545 0.0083 BFGS: 52 09:10:41 -80.902558 0.0094 BFGS: 53 09:10:41 -80.902572 0.0106 BFGS: 54 09:10:41 -80.902586 0.0082 BFGS: 55 09:10:41 -80.902594 0.0041 BFGS: 56 09:10:41 -80.902598 0.0034 BFGS: 57 09:10:41 -80.902601 0.0030 BFGS: 58 09:10:41 -80.902606 0.0039 BFGS: 59 09:10:41 -80.902609 0.0040 BFGS: 60 09:10:41 -80.902611 0.0036 BFGS: 61 09:10:41 -80.902613 0.0030 BFGS: 62 09:10:41 -80.902617 0.0049 BFGS: 63 09:10:41 -80.902625 0.0067 BFGS: 64 09:10:41 -80.902636 0.0067 BFGS: 65 09:10:41 -80.902643 0.0037 BFGS: 66 09:10:41 -80.902645 0.0009 BFGS: 67 09:10:41 -80.902645 0.0001 BFGS: 68 09:10:41 -80.902645 0.0000 BFGS: 69 09:10:41 -80.902645 0.0000 BFGS: 70 09:10:41 -80.902645 0.0000 BFGS: 71 09:10:41 -80.902645 0.0000 BFGS: 72 09:10:41 -80.902645 0.0000 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