element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:29:43 -112.223696 4.7783 BFGS: 1 16:29:43 -113.351324 3.1127 BFGS: 2 16:29:43 -114.243428 1.4272 BFGS: 3 16:29:43 -114.703870 1.0860 BFGS: 4 16:29:43 -114.915048 1.0267 BFGS: 5 16:29:43 -115.056005 1.0785 BFGS: 6 16:29:43 -115.183621 1.1748 BFGS: 7 16:29:43 -115.307925 1.2199 BFGS: 8 16:29:43 -115.476659 1.3017 BFGS: 9 16:29:43 -115.622900 1.5008 BFGS: 10 16:29:43 -115.771702 1.5706 BFGS: 11 16:29:43 -115.916294 1.5584 BFGS: 12 16:29:43 -116.052836 1.4908 BFGS: 13 16:29:43 -116.178808 1.3849 BFGS: 14 16:29:43 -116.292576 1.2505 BFGS: 15 16:29:43 -116.392925 1.1247 BFGS: 16 16:29:43 -116.479244 1.0909 BFGS: 17 16:29:43 -116.551827 1.0558 BFGS: 18 16:29:43 -116.612291 1.0203 BFGS: 19 16:29:43 -116.663675 0.9856 BFGS: 20 16:29:43 -116.709734 0.9529 BFGS: 21 16:29:43 -116.753587 0.9232 BFGS: 22 16:29:43 -116.796864 0.8965 BFGS: 23 16:29:43 -116.839946 0.8722 BFGS: 24 16:29:43 -116.882600 0.8499 BFGS: 25 16:29:43 -116.924453 0.8289 BFGS: 26 16:29:43 -116.965225 0.8088 BFGS: 27 16:29:43 -117.004793 0.7894 BFGS: 28 16:29:43 -117.043167 0.7706 BFGS: 29 16:29:43 -117.080439 0.7521 BFGS: 30 16:29:43 -117.116738 0.7415 BFGS: 31 16:29:43 -117.152199 0.7753 BFGS: 32 16:29:43 -117.186943 0.8032 BFGS: 33 16:29:43 -117.221072 0.8258 BFGS: 34 16:29:43 -117.254667 0.8437 BFGS: 35 16:29:43 -117.287788 0.8575 BFGS: 36 16:29:43 -117.320479 0.8677 BFGS: 37 16:29:43 -117.352767 0.8745 BFGS: 38 16:29:43 -117.384670 0.8783 BFGS: 39 16:29:43 -117.416193 0.8793 BFGS: 40 16:29:43 -117.447334 0.8780 BFGS: 41 16:29:43 -117.478088 0.8743 BFGS: 42 16:29:43 -117.508440 0.8686 BFGS: 43 16:29:43 -117.538374 0.8611 BFGS: 44 16:29:43 -117.567873 0.8518 BFGS: 45 16:29:43 -117.596915 0.8410 BFGS: 46 16:29:43 -117.625479 0.8287 BFGS: 47 16:29:43 -117.653544 0.8152 BFGS: 48 16:29:43 -117.681087 0.8006 BFGS: 49 16:29:43 -117.708088 0.7849 BFGS: 50 16:29:43 -117.734528 0.7683 BFGS: 51 16:29:43 -117.760388 0.7509 BFGS: 52 16:29:43 -117.785652 0.7328 BFGS: 53 16:29:43 -117.810305 0.7141 BFGS: 54 16:29:43 -117.834335 0.6949 BFGS: 55 16:29:43 -117.857731 0.6753 BFGS: 56 16:29:43 -117.880483 0.6553 BFGS: 57 16:29:43 -117.902587 0.6351 BFGS: 58 16:29:43 -117.924037 0.6146 BFGS: 59 16:29:43 -117.944831 0.5940 BFGS: 60 16:29:43 -117.964968 0.5733 BFGS: 61 16:29:43 -117.984449 0.5526 BFGS: 62 16:29:43 -118.003277 0.5319 BFGS: 63 16:29:43 -118.021456 0.5113 BFGS: 64 16:29:43 -118.038991 0.4908 BFGS: 65 16:29:43 -118.055888 0.4705 BFGS: 66 16:29:43 -118.072156 0.4503 BFGS: 67 16:29:43 -118.087803 0.4304 BFGS: 68 16:29:44 -118.102838 0.4107 BFGS: 69 16:29:44 -118.117272 0.3913 BFGS: 70 16:29:44 -118.131114 0.3723 BFGS: 71 16:29:44 -118.144377 0.3535 BFGS: 72 16:29:44 -118.157071 0.3351 BFGS: 73 16:29:44 -118.169209 0.3171 BFGS: 74 16:29:44 -118.180803 0.2994 BFGS: 75 16:29:44 -118.191865 0.2822 BFGS: 76 16:29:44 -118.202407 0.2653 BFGS: 77 16:29:44 -118.212441 0.2566 BFGS: 78 16:29:44 -118.221981 0.2494 BFGS: 79 16:29:44 -118.231038 0.2420 BFGS: 80 16:29:44 -118.239625 0.2344 BFGS: 81 16:29:44 -118.247754 0.2266 BFGS: 82 16:29:44 -118.255437 0.2187 BFGS: 83 16:29:44 -118.262685 0.2106 BFGS: 84 16:29:44 -118.269512 0.2024 BFGS: 85 16:29:44 -118.275927 0.1941 BFGS: 86 16:29:44 -118.281934 0.1856 BFGS: 87 16:29:44 -118.287436 0.1771 BFGS: 88 16:29:44 -118.292355 0.1680 BFGS: 89 16:29:44 -118.293390 0.1502 BFGS: 90 16:29:44 -118.294542 0.1386 BFGS: 91 16:29:44 -118.295211 0.1345 BFGS: 92 16:29:44 -118.296332 0.1158 BFGS: 93 16:29:44 -118.297505 0.0695 BFGS: 94 16:29:44 -118.297846 0.0490 BFGS: 95 16:29:44 -118.298046 0.0381 BFGS: 96 16:29:44 -118.298144 0.0344 BFGS: 97 16:29:44 -118.298258 0.0225 BFGS: 98 16:29:44 -118.298338 0.0204 BFGS: 99 16:29:44 -118.298377 0.0095 BFGS: 100 16:29:44 -118.298383 0.0021 BFGS: 101 16:29:44 -118.298384 0.0002 BFGS: 102 16:29:44 -118.298384 0.0000 BFGS: 103 16:29:44 -118.298384 0.0000 BFGS: 104 16:29:44 -118.298384 0.0000 BFGS: 105 16:29:44 -118.298384 0.0000 BFGS: 106 16:29:44 -118.298384 0.0000 Minimization converged after 106 steps. Maximum force component: 2.0476653705969734e-09 eV/Angstrom Maximum stress component: 1.0275514143827279e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.25 0.25 0.16666667] [0.75 0.75 0.16666667] [0.75 0.25 0.83333333] [0.25 0.75 0.83333333] [0.75 0.75 0.83333333] [0.25 0.25 0.83333333] [0.25 0.75 0.16666667] [0.75 0.25 0.16666667] [1. 0.75 0.66666667] [1. 0.25 0.66666667] [1. 0.75 0.33333333] [1. 0.25 0.33333333] [0.5 0.25 0.66666667] [0.5 0.75 0.66666667] [0.5 0.25 0.33333333] [0.5 0.75 0.33333333]] cellpar = Cell([[4.913398849196205, 1.1030335387923302e-36, 0.0], [3.700555240680384e-36, 7.038888141238027, 0.0], [0.0, 0.0, 4.255128222447167]]) forces = [[-3.87598826e-30 1.04113194e-30 2.04766537e-09] [-4.60273606e-30 -1.03329129e-66 2.04766537e-09] [ 5.32948386e-30 8.67609949e-32 -2.04766537e-09] [ 7.29805839e-67 1.38817592e-30 -2.04766537e-09] [ 8.23647506e-30 -1.04113194e-30 -2.04766537e-09] [ 3.87598826e-30 5.20565969e-31 -2.04766537e-09] [ 0.00000000e+00 0.00000000e+00 2.04766537e-09] [-1.51405792e-30 -1.30141492e-30 2.04766537e-09] [-4.84498533e-31 2.16639464e-10 -1.04601550e-09] [ 4.84498533e-31 -2.16639464e-10 -1.04601550e-09] [ 1.13893883e-46 2.16639464e-10 1.04601550e-09] [-1.13893883e-46 -2.16639464e-10 1.04601550e-09] [-9.68997066e-31 2.16639464e-10 -1.04601550e-09] [ 9.68997066e-31 -2.16639464e-10 -1.04601550e-09] [ 1.13893883e-46 2.16639464e-10 1.04601550e-09] [-1.13893883e-46 -2.16639464e-10 1.04601550e-09]] stress = [-8.04845550e-11 -7.48048287e-11 1.02755141e-10 0.00000000e+00 0.00000000e+00 -8.30186058e-44] energy per atom = -7.393648992979499 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:29:50 -100.918184 12.7691 BFGS: 1 16:29:50 -104.219626 2.0338 BFGS: 2 16:29:50 -104.791130 1.4330 BFGS: 3 16:29:50 -105.141144 1.2967 BFGS: 4 16:29:50 -105.249431 1.2969 BFGS: 5 16:29:50 -105.336979 1.2576 BFGS: 6 16:29:50 -105.417889 1.2013 BFGS: 7 16:29:50 -105.498477 1.1369 BFGS: 8 16:29:50 -105.578172 1.0678 BFGS: 9 16:29:50 -105.655457 0.9956 BFGS: 10 16:29:50 -105.728817 0.9235 BFGS: 11 16:29:50 -105.796925 0.8759 BFGS: 12 16:29:50 -105.858664 0.8054 BFGS: 13 16:29:50 -105.913118 0.7157 BFGS: 14 16:29:50 -105.959557 0.6098 BFGS: 15 16:29:50 -105.997444 0.5229 BFGS: 16 16:29:50 -106.026464 0.4372 BFGS: 17 16:29:50 -106.046614 0.3484 BFGS: 18 16:29:50 -106.058448 0.3183 BFGS: 19 16:29:50 -106.063673 0.3417 BFGS: 20 16:29:50 -106.067758 0.3188 BFGS: 21 16:29:50 -106.077369 0.1924 BFGS: 22 16:29:50 -106.082806 0.1551 BFGS: 23 16:29:50 -106.084998 0.0654 BFGS: 24 16:29:50 -106.085292 0.0224 BFGS: 25 16:29:50 -106.085363 0.0067 BFGS: 26 16:29:50 -106.085378 0.0019 BFGS: 27 16:29:50 -106.085379 0.0006 BFGS: 28 16:29:50 -106.085379 0.0001 BFGS: 29 16:29:50 -106.085379 0.0000 BFGS: 30 16:29:50 -106.085379 0.0000 BFGS: 31 16:29:50 -106.085379 0.0000 BFGS: 32 16:29:50 -106.085379 0.0000 BFGS: 33 16:29:50 -106.085379 0.0000 BFGS: 34 16:29:50 -106.085379 0.0000 Minimization converged after 34 steps. Maximum force component: 8.258557266001278e-09 eV/Angstrom Maximum stress component: 1.7533212333988295e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.50000000e-01 2.50000000e-01 1.04708022e-01] [7.50000000e-01 7.50000000e-01 1.04708022e-01] [7.50000000e-01 2.50000000e-01 8.95291978e-01] [2.50000000e-01 7.50000000e-01 8.95291978e-01] [7.50000000e-01 7.50000000e-01 8.95291978e-01] [2.50000000e-01 2.50000000e-01 8.95291978e-01] [2.50000000e-01 7.50000000e-01 1.04708022e-01] [7.50000000e-01 2.50000000e-01 1.04708022e-01] [9.03851199e-17 1.35667906e-01 8.02088313e-01] [9.03851199e-17 8.64332094e-01 8.02088313e-01] [9.03851199e-17 1.35667906e-01 1.97911687e-01] [9.03851199e-17 8.64332094e-01 1.97911687e-01] [5.00000000e-01 6.35667906e-01 8.02088313e-01] [5.00000000e-01 3.64332094e-01 8.02088313e-01] [5.00000000e-01 6.35667906e-01 1.97911687e-01] [5.00000000e-01 3.64332094e-01 1.97911687e-01]] cellpar = Cell([[4.73887497336807, 5.6569177765614724e-36, 0.0], [-3.024872718664901e-35, 5.174065620626604, 0.0], [0.0, 0.0, 6.778427555624067]]) forces = [[ 6.33835393e-66 -1.08417980e-30 8.25855727e-09] [-9.34578300e-31 -3.06121357e-30 8.25855727e-09] [-4.67289150e-31 -2.55101131e-30 -8.25855727e-09] [ 2.80373490e-30 7.65303392e-31 -8.25855727e-09] [ 9.34578300e-31 1.02040452e-30 -8.25855727e-09] [ 9.34578300e-31 -1.02040452e-30 -8.25855727e-09] [-4.67289150e-31 2.55101131e-31 8.25855727e-09] [-4.67289150e-31 1.02040452e-30 8.25855727e-09] [-4.08878006e-31 2.40908707e-09 4.57454647e-09] [ 1.40840536e-44 -2.40908707e-09 4.57454647e-09] [-2.33644575e-31 2.40908707e-09 -4.57454647e-09] [-1.16822288e-31 -2.40908707e-09 -4.57454647e-09] [-4.67289150e-31 2.40908707e-09 4.57454647e-09] [ 2.33644575e-31 -2.40908707e-09 4.57454647e-09] [-5.84111438e-32 2.40908707e-09 -4.57454647e-09] [-1.16822288e-31 -2.40908707e-09 -4.57454647e-09]] stress = [-1.75332123e-10 1.04382047e-10 1.32529620e-11 0.00000000e+00 0.00000000e+00 2.51352541e-34] energy per atom = -6.630336180433309 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_hP2_191_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1