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: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== 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 16:29:53 -130.328141 3.9763 BFGS: 1 16:29:53 -130.811977 4.5990 BFGS: 2 16:29:53 -131.392434 3.4189 BFGS: 3 16:29:53 -131.905452 3.9738 BFGS: 4 16:29:53 -132.127655 1.9215 BFGS: 5 16:29:53 -132.242036 1.4482 BFGS: 6 16:29:53 -132.283962 1.0728 BFGS: 7 16:29:53 -132.302076 0.3662 BFGS: 8 16:29:53 -132.310813 0.3484 BFGS: 9 16:29:54 -132.324766 0.4692 BFGS: 10 16:29:54 -132.338465 0.4972 BFGS: 11 16:29:54 -132.357868 0.4601 BFGS: 12 16:29:54 -132.377074 0.3680 BFGS: 13 16:29:54 -132.393920 0.2750 BFGS: 14 16:29:54 -132.403353 0.0841 BFGS: 15 16:29:54 -132.403956 0.0904 BFGS: 16 16:29:54 -132.404433 0.0953 BFGS: 17 16:29:54 -132.404938 0.0960 BFGS: 18 16:29:54 -132.406383 0.1071 BFGS: 19 16:29:54 -132.408818 0.1105 BFGS: 20 16:29:54 -132.411825 0.1105 BFGS: 21 16:29:54 -132.414387 0.1058 BFGS: 22 16:29:54 -132.416113 0.0874 BFGS: 23 16:29:54 -132.416442 0.0571 BFGS: 24 16:29:55 -132.416554 0.0197 BFGS: 25 16:29:55 -132.416567 0.0061 BFGS: 26 16:29:55 -132.416570 0.0008 BFGS: 27 16:29:55 -132.416570 0.0002 BFGS: 28 16:29:55 -132.416570 0.0000 BFGS: 29 16:29:55 -132.416570 0.0000 BFGS: 30 16:29:55 -132.416570 0.0000 BFGS: 31 16:29:55 -132.416570 0.0000 BFGS: 32 16:29:55 -132.416570 0.0000 BFGS: 33 16:29:55 -132.416570 0.0000 Minimization converged after 33 steps. Maximum force component: 2.278548011040638e-09 eV/Angstrom Maximum stress component: 5.907300591222851e-11 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 0.15782906] [0.75 0.75 0.15782906] [0.75 0.25 0.84217094] [0.25 0.75 0.84217094] [0.75 0.75 0.84217094] [0.25 0.25 0.84217094] [0.25 0.75 0.15782906] [0.75 0.25 0.15782906] [1. 0.84079174 0.68171689] [1. 0.15920826 0.68171689] [1. 0.84079174 0.31828311] [1. 0.15920826 0.31828311] [0.5 0.34079174 0.68171689] [0.5 0.65920826 0.68171689] [0.5 0.34079174 0.31828311] [0.5 0.65920826 0.31828311]] cellpar = Cell([[4.90292340450345, 2.0227055521866925e-36, 0.0], [6.690294787710751e-36, 5.457997438718918, 0.0], [0.0, 0.0, 4.4169950160812625]]) forces = [[ 3.86772460e-30 4.30560080e-30 2.27854801e-09] [ 3.86772460e-30 -1.18404022e-29 2.27854801e-09] [-7.91656800e-66 -6.45840120e-30 -2.27854801e-09] [-1.31942800e-66 -1.07640020e-30 -2.27854801e-09] [-1.93386230e-30 -4.30560080e-30 -2.27854801e-09] [-3.86772460e-30 -9.68760180e-30 -2.27854801e-09] [ 1.05554240e-65 8.61120160e-30 2.27854801e-09] [-3.95828400e-66 -3.22920060e-30 2.27854801e-09] [-3.86772460e-30 4.51719214e-10 -6.95085941e-10] [-5.53707608e-46 -4.51719214e-10 -6.95085941e-10] [ 5.53707608e-46 4.51719214e-10 6.95085941e-10] [-3.86772460e-30 -4.51719214e-10 6.95085941e-10] [ 3.86772460e-30 4.51719214e-10 -6.95085941e-10] [-3.86772460e-30 -4.51719214e-10 -6.95085941e-10] [ 3.50512541e-30 4.51719214e-10 6.95085941e-10] [-1.93386230e-30 -4.51719214e-10 6.95085941e-10]] stress = [ 5.90730059e-11 4.03212647e-11 5.65826962e-11 0.00000000e+00 0.00000000e+00 -1.11609137e-47] energy per atom = -8.167799601759425 =============================================== ==== 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 16:30:00 -123.812039 4.0173 BFGS: 1 16:30:00 -124.369836 4.2848 BFGS: 2 16:30:00 -123.883556 6.9401 BFGS: 3 16:30:00 -124.328652 3.3478 BFGS: 4 16:30:00 -124.869221 1.9699 BFGS: 5 16:30:00 -124.972507 1.7470 BFGS: 6 16:30:00 -125.100147 1.4751 BFGS: 7 16:30:00 -125.206508 1.1018 BFGS: 8 16:30:00 -125.296037 1.0793 BFGS: 9 16:30:00 -125.359458 0.7779 BFGS: 10 16:30:00 -125.422623 0.7728 BFGS: 11 16:30:00 -125.474333 0.6976 BFGS: 12 16:30:00 -125.514650 0.5883 BFGS: 13 16:30:00 -125.542623 0.4796 BFGS: 14 16:30:00 -125.558240 0.3149 BFGS: 15 16:30:01 -125.561171 0.1263 BFGS: 16 16:30:01 -125.562457 0.0730 BFGS: 17 16:30:01 -125.562910 0.0645 BFGS: 18 16:30:01 -125.563093 0.0723 BFGS: 19 16:30:01 -125.563887 0.1041 BFGS: 20 16:30:01 -125.565515 0.1563 BFGS: 21 16:30:01 -125.568537 0.2618 BFGS: 22 16:30:01 -125.571787 0.3253 BFGS: 23 16:30:01 -125.575300 0.3651 BFGS: 24 16:30:01 -125.578999 0.3902 BFGS: 25 16:30:01 -125.582820 0.4057 BFGS: 26 16:30:01 -125.586715 0.4149 BFGS: 27 16:30:01 -125.590658 0.4200 BFGS: 28 16:30:01 -125.594635 0.4225 BFGS: 29 16:30:01 -125.598640 0.4219 BFGS: 30 16:30:01 -125.602726 0.4188 BFGS: 31 16:30:01 -125.606770 0.4035 BFGS: 32 16:30:01 -125.610632 0.3691 BFGS: 33 16:30:01 -125.614280 0.3178 BFGS: 34 16:30:01 -125.617746 0.2608 BFGS: 35 16:30:01 -125.621041 0.2073 BFGS: 36 16:30:01 -125.624137 0.1602 BFGS: 37 16:30:01 -125.626997 0.1191 BFGS: 38 16:30:01 -125.629598 0.1439 BFGS: 39 16:30:02 -125.631938 0.1715 BFGS: 40 16:30:02 -125.634040 0.1969 BFGS: 41 16:30:02 -125.636075 0.2158 BFGS: 42 16:30:02 -125.638071 0.2225 BFGS: 43 16:30:02 -125.639789 0.2621 BFGS: 44 16:30:02 -125.641510 0.2616 BFGS: 45 16:30:02 -125.643250 0.2974 BFGS: 46 16:30:02 -125.645193 0.3014 BFGS: 47 16:30:02 -125.647327 0.3214 BFGS: 48 16:30:02 -125.649748 0.3298 BFGS: 49 16:30:02 -125.652428 0.3429 BFGS: 50 16:30:02 -125.655407 0.3514 BFGS: 51 16:30:02 -125.658660 0.3613 BFGS: 52 16:30:02 -125.662210 0.3689 BFGS: 53 16:30:02 -125.666034 0.3767 BFGS: 54 16:30:02 -125.670151 0.3828 BFGS: 55 16:30:02 -125.674541 0.3889 BFGS: 56 16:30:02 -125.679225 0.3932 BFGS: 57 16:30:02 -125.684178 0.3975 BFGS: 58 16:30:02 -125.689431 0.3995 BFGS: 59 16:30:02 -125.694942 0.4019 BFGS: 60 16:30:03 -125.700769 0.4011 BFGS: 61 16:30:03 -125.706822 0.4017 BFGS: 62 16:30:03 -125.713243 0.3966 BFGS: 63 16:30:03 -125.719775 0.3974 BFGS: 64 16:30:03 -125.726870 0.3835 BFGS: 65 16:30:03 -125.733653 0.3910 BFGS: 66 16:30:03 -125.741611 0.3594 BFGS: 67 16:30:03 -125.748463 0.3744 BFGS: 68 16:30:03 -125.756687 0.3457 BFGS: 69 16:30:03 -125.764189 0.3443 BFGS: 70 16:30:03 -125.772455 0.3229 BFGS: 71 16:30:03 -125.780453 0.3093 BFGS: 72 16:30:03 -125.788843 0.2856 BFGS: 73 16:30:03 -125.797027 0.2636 BFGS: 74 16:30:03 -125.805359 0.2340 BFGS: 75 16:30:03 -125.813336 0.2040 BFGS: 76 16:30:03 -125.821189 0.1662 BFGS: 77 16:30:03 -125.828325 0.1273 BFGS: 78 16:30:03 -125.834840 0.1281 BFGS: 79 16:30:03 -125.839320 0.1397 BFGS: 80 16:30:04 -125.842169 0.1829 BFGS: 81 16:30:04 -125.843981 0.1984 BFGS: 82 16:30:04 -125.845066 0.2576 BFGS: 83 16:30:04 -125.846904 0.2057 BFGS: 84 16:30:04 -125.847879 0.1768 BFGS: 85 16:30:04 -125.848561 0.0991 BFGS: 86 16:30:04 -125.848830 0.0530 BFGS: 87 16:30:04 -125.848997 0.0076 BFGS: 88 16:30:04 -125.849022 0.0073 BFGS: 89 16:30:04 -125.849027 0.0077 BFGS: 90 16:30:04 -125.849032 0.0066 BFGS: 91 16:30:04 -125.849038 0.0048 BFGS: 92 16:30:04 -125.849041 0.0024 BFGS: 93 16:30:04 -125.849041 0.0005 BFGS: 94 16:30:04 -125.849041 0.0001 BFGS: 95 16:30:04 -125.849041 0.0000 BFGS: 96 16:30:04 -125.849041 0.0000 BFGS: 97 16:30:05 -125.849041 0.0000 BFGS: 98 16:30:05 -125.849041 0.0000 BFGS: 99 16:30:05 -125.849041 0.0000 Minimization converged after 99 steps. Maximum force component: 4.687718487508576e-09 eV/Angstrom Maximum stress component: 2.6352932440143196e-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 1.29737802e-01] [7.50000000e-01 7.50000000e-01 1.29737802e-01] [7.50000000e-01 2.50000000e-01 8.70262198e-01] [2.50000000e-01 7.50000000e-01 8.70262198e-01] [7.50000000e-01 7.50000000e-01 8.70262198e-01] [2.50000000e-01 2.50000000e-01 8.70262198e-01] [2.50000000e-01 7.50000000e-01 1.29737802e-01] [7.50000000e-01 2.50000000e-01 1.29737802e-01] [9.03851199e-17 1.34687540e-01 7.62883783e-01] [9.03851199e-17 8.65312460e-01 7.62883783e-01] [9.03851199e-17 1.34687540e-01 2.37116217e-01] [9.03851199e-17 8.65312460e-01 2.37116217e-01] [5.00000000e-01 6.34687540e-01 7.62883783e-01] [5.00000000e-01 3.65312460e-01 7.62883783e-01] [5.00000000e-01 6.34687540e-01 2.37116217e-01] [5.00000000e-01 3.65312460e-01 2.37116217e-01]] cellpar = Cell([[4.773193653844577, -1.9259398815102732e-36, 0.0], [2.3911170390393406e-35, 5.3062788727783845, 0.0], [0.0, 0.0, 5.55402932182909]]) forces = [[-1.88269293e-30 5.23239494e-31 -4.68771849e-09] [ 3.64771756e-30 2.61619747e-31 -4.68771849e-09] [ 4.23605910e-30 -1.70921101e-66 4.68771849e-09] [ 1.88269293e-30 -7.59649339e-67 4.68771849e-09] [ 6.11875203e-30 6.54049368e-32 4.68771849e-09] [-4.70673233e-31 -2.61619747e-31 4.68771849e-09] [-2.35336617e-30 -1.30809874e-31 -4.68771849e-09] [-3.76538587e-30 -5.23239494e-31 -4.68771849e-09] [ 9.41346467e-31 -1.75158025e-09 -2.84688958e-09] [-1.88269293e-30 1.75158025e-09 -2.84688958e-09] [ 1.41201970e-30 -1.75158025e-09 2.84688958e-09] [ 7.89297640e-45 1.75158025e-09 2.84688958e-09] [ 1.88269293e-30 -1.75158025e-09 -2.84688958e-09] [-1.88269293e-30 1.75158025e-09 -2.84688958e-09] [-7.89297640e-45 -1.75158025e-09 2.84688958e-09] [ 7.89297640e-45 1.75158025e-09 2.84688958e-09]] stress = [-2.63529324e-10 -6.35147817e-11 6.06979275e-12 0.00000000e+00 0.00000000e+00 6.22918607e-32] energy per atom = -7.757329032124741 =============================================== 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