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 16:39:01 -112.223696 4.778254 BFGS: 1 16:39:01 -113.351324 3.112720 BFGS: 2 16:39:01 -114.243428 1.427165 BFGS: 3 16:39:01 -114.703870 1.086032 BFGS: 4 16:39:01 -114.915048 1.026749 BFGS: 5 16:39:01 -115.056005 1.078510 BFGS: 6 16:39:01 -115.183621 1.174798 BFGS: 7 16:39:02 -115.307925 1.219855 BFGS: 8 16:39:02 -115.476659 1.301650 BFGS: 9 16:39:02 -115.622900 1.500823 BFGS: 10 16:39:02 -115.771702 1.570631 BFGS: 11 16:39:02 -115.916294 1.558440 BFGS: 12 16:39:02 -116.052836 1.490822 BFGS: 13 16:39:02 -116.178808 1.384862 BFGS: 14 16:39:02 -116.292576 1.250545 BFGS: 15 16:39:02 -116.392925 1.124746 BFGS: 16 16:39:03 -116.479244 1.090908 BFGS: 17 16:39:03 -116.551827 1.055824 BFGS: 18 16:39:03 -116.612291 1.020297 BFGS: 19 16:39:03 -116.663675 0.985564 BFGS: 20 16:39:04 -116.709734 0.952940 BFGS: 21 16:39:04 -116.753587 0.923226 BFGS: 22 16:39:04 -116.796864 0.896470 BFGS: 23 16:39:04 -116.839946 0.872217 BFGS: 24 16:39:04 -116.882600 0.849864 BFGS: 25 16:39:04 -116.924453 0.828866 BFGS: 26 16:39:05 -116.965225 0.808817 BFGS: 27 16:39:05 -117.004793 0.789440 BFGS: 28 16:39:05 -117.043167 0.770567 BFGS: 29 16:39:05 -117.080439 0.752098 BFGS: 30 16:39:06 -117.116738 0.741463 BFGS: 31 16:39:06 -117.152199 0.775323 BFGS: 32 16:39:06 -117.186943 0.803177 BFGS: 33 16:39:06 -117.221072 0.825766 BFGS: 34 16:39:06 -117.254667 0.843710 BFGS: 35 16:39:06 -117.287788 0.857526 BFGS: 36 16:39:06 -117.320479 0.867651 BFGS: 37 16:39:07 -117.352767 0.874456 BFGS: 38 16:39:07 -117.384670 0.878262 BFGS: 39 16:39:07 -117.416193 0.879349 BFGS: 40 16:39:08 -117.447334 0.877962 BFGS: 41 16:39:08 -117.478088 0.874322 BFGS: 42 16:39:08 -117.508440 0.868626 BFGS: 43 16:39:08 -117.538374 0.861057 BFGS: 44 16:39:09 -117.567873 0.851781 BFGS: 45 16:39:09 -117.596915 0.840954 BFGS: 46 16:39:09 -117.625479 0.828719 BFGS: 47 16:39:09 -117.653544 0.815212 BFGS: 48 16:39:10 -117.681087 0.800562 BFGS: 49 16:39:10 -117.708088 0.784888 BFGS: 50 16:39:10 -117.734528 0.768304 BFGS: 51 16:39:10 -117.760388 0.750919 BFGS: 52 16:39:11 -117.785652 0.732834 BFGS: 53 16:39:11 -117.810305 0.714145 BFGS: 54 16:39:11 -117.834335 0.694942 BFGS: 55 16:39:11 -117.857731 0.675309 BFGS: 56 16:39:11 -117.880483 0.655325 BFGS: 57 16:39:12 -117.902587 0.635066 BFGS: 58 16:39:12 -117.924037 0.614601 BFGS: 59 16:39:12 -117.944831 0.593995 BFGS: 60 16:39:12 -117.964968 0.573308 BFGS: 61 16:39:13 -117.984449 0.552596 BFGS: 62 16:39:13 -118.003277 0.531910 BFGS: 63 16:39:13 -118.021456 0.511296 BFGS: 64 16:39:14 -118.038991 0.490799 BFGS: 65 16:39:14 -118.055888 0.470458 BFGS: 66 16:39:14 -118.072156 0.450309 BFGS: 67 16:39:15 -118.087803 0.430386 BFGS: 68 16:39:15 -118.102838 0.410719 BFGS: 69 16:39:16 -118.117272 0.391334 BFGS: 70 16:39:16 -118.131114 0.372257 BFGS: 71 16:39:16 -118.144377 0.353509 BFGS: 72 16:39:16 -118.157071 0.335109 BFGS: 73 16:39:17 -118.169209 0.317075 BFGS: 74 16:39:17 -118.180803 0.299422 BFGS: 75 16:39:17 -118.191865 0.282164 BFGS: 76 16:39:17 -118.202407 0.265314 BFGS: 77 16:39:18 -118.212441 0.256609 BFGS: 78 16:39:18 -118.221981 0.249377 BFGS: 79 16:39:18 -118.231038 0.241955 BFGS: 80 16:39:18 -118.239625 0.234354 BFGS: 81 16:39:18 -118.247754 0.226588 BFGS: 82 16:39:18 -118.255437 0.218665 BFGS: 83 16:39:19 -118.262685 0.210599 BFGS: 84 16:39:19 -118.269512 0.202397 BFGS: 85 16:39:19 -118.275927 0.194072 BFGS: 86 16:39:19 -118.281934 0.185630 BFGS: 87 16:39:19 -118.287436 0.177078 BFGS: 88 16:39:19 -118.292355 0.167957 BFGS: 89 16:39:20 -118.293390 0.150216 BFGS: 90 16:39:20 -118.294542 0.138584 BFGS: 91 16:39:20 -118.295211 0.134534 BFGS: 92 16:39:20 -118.296332 0.115779 BFGS: 93 16:39:21 -118.297505 0.069547 BFGS: 94 16:39:21 -118.297846 0.049022 BFGS: 95 16:39:21 -118.298046 0.038090 BFGS: 96 16:39:21 -118.298144 0.034402 BFGS: 97 16:39:21 -118.298258 0.022532 BFGS: 98 16:39:22 -118.298338 0.020409 BFGS: 99 16:39:22 -118.298377 0.009515 BFGS: 100 16:39:22 -118.298383 0.002140 BFGS: 101 16:39:22 -118.298384 0.000215 BFGS: 102 16:39:22 -118.298384 0.000039 BFGS: 103 16:39:22 -118.298384 0.000007 BFGS: 104 16:39:23 -118.298384 0.000001 BFGS: 105 16:39:23 -118.298384 0.000000 BFGS: 106 16:39:23 -118.298384 0.000000 Minimization converged after 106 steps. Maximum force component: 2.047627012391473e-09 eV/Angstrom Maximum stress component: 1.0275378247846411e-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, -3.640978868804374e-36, 0.0], [-4.59444200016013e-36, 7.0388881412380275, 0.0], [0.0, 0.0, 4.255128222447167]]) forces = [[-2.42249266e-30 2.51606885e-30 2.04762701e-09] [ 2.05911877e-30 1.04113194e-30 2.04762701e-09] [-2.54361730e-30 -2.25578587e-30 -2.04762701e-09] [ 1.35914088e-66 -2.08226388e-30 -2.04762701e-09] [ 1.45349560e-30 1.04113194e-30 -2.04762701e-09] [-1.93799413e-30 2.34254686e-30 -2.04762701e-09] [ 2.26523480e-67 -3.47043979e-31 2.04762701e-09] [-3.08867815e-30 -7.80848954e-31 2.04762701e-09] [-1.41404536e-46 2.16637996e-10 -1.04604564e-09] [ 1.41404536e-46 -2.16637996e-10 -1.04604564e-09] [-1.41404536e-46 2.16637996e-10 1.04604564e-09] [ 1.41404536e-46 -2.16637996e-10 1.04604564e-09] [ 2.42249266e-31 2.16637996e-10 -1.04604564e-09] [-2.42249266e-31 -2.16637996e-10 -1.04604564e-09] [-1.41404536e-46 2.16637996e-10 1.04604564e-09] [ 1.41404536e-46 -2.16637996e-10 1.04604564e-09]] stress = [-8.04838877e-11 -7.48043202e-11 1.02753782e-10 0.00000000e+00 0.00000000e+00 4.76736674e-47] energy per atom = -7.3936489929794975 =============================================== ==== 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 16:39:31 -100.918184 12.769109 BFGS: 1 16:39:31 -104.219626 2.033794 BFGS: 2 16:39:31 -104.791130 1.432971 BFGS: 3 16:39:31 -105.141144 1.296724 BFGS: 4 16:39:31 -105.249431 1.296889 BFGS: 5 16:39:31 -105.336979 1.257620 BFGS: 6 16:39:31 -105.417889 1.201342 BFGS: 7 16:39:32 -105.498477 1.136905 BFGS: 8 16:39:32 -105.578172 1.067767 BFGS: 9 16:39:32 -105.655457 0.995556 BFGS: 10 16:39:32 -105.728817 0.923502 BFGS: 11 16:39:32 -105.796925 0.875918 BFGS: 12 16:39:33 -105.858664 0.805366 BFGS: 13 16:39:33 -105.913118 0.715740 BFGS: 14 16:39:33 -105.959557 0.609833 BFGS: 15 16:39:33 -105.997444 0.522941 BFGS: 16 16:39:33 -106.026464 0.437154 BFGS: 17 16:39:34 -106.046614 0.348388 BFGS: 18 16:39:34 -106.058448 0.318305 BFGS: 19 16:39:34 -106.063673 0.341716 BFGS: 20 16:39:34 -106.067758 0.318767 BFGS: 21 16:39:34 -106.077369 0.192446 BFGS: 22 16:39:34 -106.082806 0.155096 BFGS: 23 16:39:34 -106.084998 0.065385 BFGS: 24 16:39:34 -106.085292 0.022360 BFGS: 25 16:39:34 -106.085363 0.006707 BFGS: 26 16:39:35 -106.085378 0.001911 BFGS: 27 16:39:35 -106.085379 0.000579 BFGS: 28 16:39:35 -106.085379 0.000116 BFGS: 29 16:39:35 -106.085379 0.000032 BFGS: 30 16:39:35 -106.085379 0.000004 BFGS: 31 16:39:35 -106.085379 0.000001 BFGS: 32 16:39:36 -106.085379 0.000000 BFGS: 33 16:39:36 -106.085379 0.000000 BFGS: 34 16:39:36 -106.085379 0.000000 Minimization converged after 34 steps. Maximum force component: 8.258654453016656e-09 eV/Angstrom Maximum stress component: 1.7533202865140048e-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([[4.738874973368071, 8.86003117448096e-37, 0.0], [5.1909857142214546e-36, 5.174065620626604, 0.0], [0.0, 0.0, 6.778427555624076]]) forces = [[-2.33644575e-30 -3.18876413e-31 8.25865445e-09] [-1.40186745e-30 2.29591018e-30 8.25865445e-09] [-1.86915660e-30 -2.55101131e-31 -8.25865445e-09] [-2.33644575e-31 5.10202261e-31 -8.25865445e-09] [ 2.10280118e-30 2.04080904e-30 -8.25865445e-09] [-1.86915660e-30 -2.55101131e-31 -8.25865445e-09] [ 1.86915660e-30 -2.55101131e-31 8.25865445e-09] [-3.73831320e-30 5.10202261e-31 8.25865445e-09] [ 2.41693483e-45 2.40905679e-09 4.57459745e-09] [-2.41693483e-45 -2.40905679e-09 4.57459745e-09] [-5.84111438e-32 2.40905679e-09 -4.57459745e-09] [-2.41693483e-45 -2.40905679e-09 -4.57459745e-09] [ 2.41693483e-45 2.40905679e-09 4.57459745e-09] [ 4.38083578e-32 -2.40905679e-09 4.57459745e-09] [ 2.41693483e-45 2.40905679e-09 -4.57459745e-09] [ 5.84111438e-32 -2.40905679e-09 -4.57459745e-09]] stress = [-1.75332029e-10 1.04382187e-10 1.32529193e-11 0.00000000e+00 0.00000000e+00 4.02164066e-33] 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