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 22:01:15 -112.223696 4.778254 BFGS: 1 22:01:15 -113.351324 3.112720 BFGS: 2 22:01:15 -114.243428 1.427165 BFGS: 3 22:01:15 -114.703870 1.086032 BFGS: 4 22:01:16 -114.915048 1.026749 BFGS: 5 22:01:16 -115.056005 1.078510 BFGS: 6 22:01:16 -115.183621 1.174798 BFGS: 7 22:01:16 -115.307925 1.219855 BFGS: 8 22:01:16 -115.476659 1.301650 BFGS: 9 22:01:16 -115.622900 1.500823 BFGS: 10 22:01:16 -115.771702 1.570631 BFGS: 11 22:01:16 -115.916294 1.558440 BFGS: 12 22:01:17 -116.052836 1.490822 BFGS: 13 22:01:17 -116.178808 1.384862 BFGS: 14 22:01:17 -116.292576 1.250545 BFGS: 15 22:01:17 -116.392925 1.124746 BFGS: 16 22:01:17 -116.479244 1.090908 BFGS: 17 22:01:17 -116.551827 1.055824 BFGS: 18 22:01:17 -116.612291 1.020297 BFGS: 19 22:01:17 -116.663675 0.985564 BFGS: 20 22:01:18 -116.709734 0.952940 BFGS: 21 22:01:18 -116.753587 0.923226 BFGS: 22 22:01:18 -116.796864 0.896470 BFGS: 23 22:01:18 -116.839946 0.872217 BFGS: 24 22:01:18 -116.882600 0.849864 BFGS: 25 22:01:18 -116.924453 0.828866 BFGS: 26 22:01:18 -116.965225 0.808817 BFGS: 27 22:01:18 -117.004793 0.789440 BFGS: 28 22:01:19 -117.043167 0.770567 BFGS: 29 22:01:19 -117.080439 0.752098 BFGS: 30 22:01:19 -117.116738 0.741463 BFGS: 31 22:01:19 -117.152199 0.775323 BFGS: 32 22:01:19 -117.186943 0.803177 BFGS: 33 22:01:19 -117.221072 0.825766 BFGS: 34 22:01:19 -117.254667 0.843710 BFGS: 35 22:01:20 -117.287788 0.857526 BFGS: 36 22:01:20 -117.320479 0.867651 BFGS: 37 22:01:20 -117.352767 0.874456 BFGS: 38 22:01:20 -117.384670 0.878262 BFGS: 39 22:01:20 -117.416193 0.879349 BFGS: 40 22:01:20 -117.447334 0.877962 BFGS: 41 22:01:20 -117.478088 0.874322 BFGS: 42 22:01:20 -117.508440 0.868626 BFGS: 43 22:01:21 -117.538374 0.861057 BFGS: 44 22:01:21 -117.567873 0.851781 BFGS: 45 22:01:21 -117.596915 0.840954 BFGS: 46 22:01:21 -117.625479 0.828719 BFGS: 47 22:01:21 -117.653544 0.815212 BFGS: 48 22:01:21 -117.681087 0.800562 BFGS: 49 22:01:21 -117.708088 0.784888 BFGS: 50 22:01:21 -117.734528 0.768304 BFGS: 51 22:01:22 -117.760388 0.750919 BFGS: 52 22:01:22 -117.785652 0.732834 BFGS: 53 22:01:22 -117.810305 0.714145 BFGS: 54 22:01:22 -117.834335 0.694942 BFGS: 55 22:01:22 -117.857731 0.675309 BFGS: 56 22:01:22 -117.880483 0.655325 BFGS: 57 22:01:22 -117.902587 0.635066 BFGS: 58 22:01:23 -117.924037 0.614601 BFGS: 59 22:01:23 -117.944831 0.593995 BFGS: 60 22:01:23 -117.964968 0.573308 BFGS: 61 22:01:23 -117.984449 0.552596 BFGS: 62 22:01:23 -118.003277 0.531910 BFGS: 63 22:01:23 -118.021456 0.511296 BFGS: 64 22:01:23 -118.038991 0.490799 BFGS: 65 22:01:24 -118.055888 0.470458 BFGS: 66 22:01:24 -118.072156 0.450309 BFGS: 67 22:01:24 -118.087803 0.430386 BFGS: 68 22:01:24 -118.102838 0.410719 BFGS: 69 22:01:24 -118.117272 0.391334 BFGS: 70 22:01:24 -118.131114 0.372257 BFGS: 71 22:01:24 -118.144377 0.353509 BFGS: 72 22:01:24 -118.157071 0.335109 BFGS: 73 22:01:25 -118.169209 0.317075 BFGS: 74 22:01:25 -118.180803 0.299422 BFGS: 75 22:01:25 -118.191865 0.282164 BFGS: 76 22:01:25 -118.202407 0.265314 BFGS: 77 22:01:25 -118.212441 0.256609 BFGS: 78 22:01:25 -118.221981 0.249377 BFGS: 79 22:01:25 -118.231038 0.241955 BFGS: 80 22:01:25 -118.239625 0.234354 BFGS: 81 22:01:25 -118.247754 0.226588 BFGS: 82 22:01:26 -118.255437 0.218665 BFGS: 83 22:01:26 -118.262685 0.210599 BFGS: 84 22:01:26 -118.269512 0.202397 BFGS: 85 22:01:26 -118.275927 0.194072 BFGS: 86 22:01:26 -118.281934 0.185630 BFGS: 87 22:01:26 -118.287436 0.177078 BFGS: 88 22:01:26 -118.292355 0.167957 BFGS: 89 22:01:26 -118.293390 0.150216 BFGS: 90 22:01:27 -118.294542 0.138584 BFGS: 91 22:01:27 -118.295211 0.134534 BFGS: 92 22:01:27 -118.296332 0.115779 BFGS: 93 22:01:27 -118.297505 0.069547 BFGS: 94 22:01:27 -118.297846 0.049022 BFGS: 95 22:01:27 -118.298046 0.038090 BFGS: 96 22:01:27 -118.298144 0.034402 BFGS: 97 22:01:27 -118.298258 0.022532 BFGS: 98 22:01:27 -118.298338 0.020409 BFGS: 99 22:01:28 -118.298377 0.009515 BFGS: 100 22:01:28 -118.298383 0.002140 BFGS: 101 22:01:28 -118.298384 0.000215 BFGS: 102 22:01:28 -118.298384 0.000039 BFGS: 103 22:01:28 -118.298384 0.000007 BFGS: 104 22:01:28 -118.298384 0.000001 BFGS: 105 22:01:28 -118.298384 0.000000 BFGS: 106 22:01:28 -118.298384 0.000000 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 22:02:06 -100.918184 12.769109 BFGS: 1 22:02:06 -104.219626 2.033794 BFGS: 2 22:02:07 -104.791130 1.432971 BFGS: 3 22:02:07 -105.141144 1.296724 BFGS: 4 22:02:07 -105.249431 1.296889 BFGS: 5 22:02:07 -105.336979 1.257620 BFGS: 6 22:02:07 -105.417889 1.201342 BFGS: 7 22:02:07 -105.498477 1.136905 BFGS: 8 22:02:07 -105.578172 1.067767 BFGS: 9 22:02:07 -105.655457 0.995556 BFGS: 10 22:02:07 -105.728817 0.923502 BFGS: 11 22:02:08 -105.796925 0.875918 BFGS: 12 22:02:08 -105.858664 0.805366 BFGS: 13 22:02:08 -105.913118 0.715740 BFGS: 14 22:02:08 -105.959557 0.609833 BFGS: 15 22:02:08 -105.997444 0.522941 BFGS: 16 22:02:08 -106.026464 0.437154 BFGS: 17 22:02:08 -106.046614 0.348388 BFGS: 18 22:02:08 -106.058448 0.318305 BFGS: 19 22:02:08 -106.063673 0.341716 BFGS: 20 22:02:08 -106.067758 0.318767 BFGS: 21 22:02:09 -106.077369 0.192446 BFGS: 22 22:02:09 -106.082806 0.155096 BFGS: 23 22:02:09 -106.084998 0.065385 BFGS: 24 22:02:09 -106.085292 0.022360 BFGS: 25 22:02:09 -106.085363 0.006707 BFGS: 26 22:02:09 -106.085378 0.001911 BFGS: 27 22:02:09 -106.085379 0.000579 BFGS: 28 22:02:09 -106.085379 0.000116 BFGS: 29 22:02:09 -106.085379 0.000032 BFGS: 30 22:02:10 -106.085379 0.000004 BFGS: 31 22:02:10 -106.085379 0.000001 BFGS: 32 22:02:10 -106.085379 0.000000 BFGS: 33 22:02:10 -106.085379 0.000000 BFGS: 34 22:02:10 -106.085379 0.000000 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