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_KangEunJun_2014_SiC__MO_477506997611_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 15:38:26 -111.911541 4.182080 BFGS: 1 15:38:26 -112.864889 0.892158 BFGS: 2 15:38:26 -112.976152 0.808567 BFGS: 3 15:38:26 -113.315255 0.772081 BFGS: 4 15:38:26 -113.630447 0.853307 BFGS: 5 15:38:26 -113.844150 0.931596 BFGS: 6 15:38:26 -113.971870 0.742740 BFGS: 7 15:38:26 -114.046957 0.881589 BFGS: 8 15:38:26 -114.095631 0.998466 BFGS: 9 15:38:26 -114.116881 0.974954 BFGS: 10 15:38:26 -114.163117 0.870817 BFGS: 11 15:38:26 -114.204054 0.759960 BFGS: 12 15:38:26 -114.239466 0.652548 BFGS: 13 15:38:26 -114.269603 0.548097 BFGS: 14 15:38:26 -114.294785 0.445372 BFGS: 15 15:38:26 -114.315273 0.343549 BFGS: 16 15:38:26 -114.331345 0.369747 BFGS: 17 15:38:26 -114.343429 0.426748 BFGS: 18 15:38:26 -114.352368 0.473122 BFGS: 19 15:38:26 -114.360006 0.501032 BFGS: 20 15:38:26 -114.369836 0.494597 BFGS: 21 15:38:26 -114.385815 0.427890 BFGS: 22 15:38:26 -114.403830 0.307041 BFGS: 23 15:38:26 -114.418417 0.231956 BFGS: 24 15:38:26 -114.428988 0.170011 BFGS: 25 15:38:26 -114.433293 0.104383 BFGS: 26 15:38:26 -114.436042 0.085564 BFGS: 27 15:38:26 -114.440730 0.102684 BFGS: 28 15:38:26 -114.443261 0.083805 BFGS: 29 15:38:26 -114.444036 0.031420 BFGS: 30 15:38:26 -114.444117 0.018553 BFGS: 31 15:38:26 -114.444129 0.018411 BFGS: 32 15:38:26 -114.444140 0.018218 BFGS: 33 15:38:26 -114.444169 0.017691 BFGS: 34 15:38:26 -114.444233 0.021195 BFGS: 35 15:38:26 -114.444378 0.032143 BFGS: 36 15:38:26 -114.444634 0.039128 BFGS: 37 15:38:26 -114.444916 0.031561 BFGS: 38 15:38:26 -114.445061 0.012736 BFGS: 39 15:38:26 -114.445087 0.001668 BFGS: 40 15:38:26 -114.445089 0.000126 BFGS: 41 15:38:26 -114.445089 0.000037 BFGS: 42 15:38:26 -114.445089 0.000012 BFGS: 43 15:38:26 -114.445089 0.000002 BFGS: 44 15:38:26 -114.445089 0.000000 BFGS: 45 15:38:26 -114.445089 0.000000 BFGS: 46 15:38:26 -114.445089 0.000000 Minimization converged after 46 steps. Maximum force component: 7.468489916784284e-09 eV/Angstrom Maximum stress component: 9.159456484543938e-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([[5.034404203718704, 5.110194212319231e-37, 0.0], [9.307865127957341e-37, 5.361323770041222, 0.0], [0.0, 0.0, 4.359921932588452]]) forces = [[-6.20538228e-32 -4.95625632e-32 8.86860051e-10] [ 1.24107646e-31 1.98250253e-31 8.86860051e-10] [-5.42970949e-32 1.32166835e-31 -8.86860051e-10] [ 9.30807342e-32 -1.32166835e-31 -8.86860051e-10] [-7.75672785e-33 -6.60834175e-32 -8.86860051e-10] [-6.20538228e-32 3.30417088e-32 -8.86860051e-10] [-6.20538228e-32 -6.60834175e-32 8.86860051e-10] [ 6.20538228e-32 4.95625632e-32 8.86860051e-10] [-7.89848000e-47 -4.54951893e-10 -7.46848992e-09] [-6.20538228e-32 4.54951893e-10 -7.46848992e-09] [-1.39621101e-31 -4.54951893e-10 7.46848992e-09] [ 1.55134557e-32 4.54951893e-10 7.46848992e-09] [-3.10269114e-32 -4.54951893e-10 -7.46848992e-09] [-3.10269114e-32 4.54951893e-10 -7.46848992e-09] [-1.24107646e-31 -4.54951893e-10 7.46848992e-09] [ 7.89848000e-47 4.54951893e-10 7.46848992e-09]] stress = [ 9.15945648e-10 -4.19475286e-11 1.94868273e-10 0.00000000e+00 0.00000000e+00 -1.67277628e-46] energy per atom = -7.152818053284287 =============================================== ==== 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 15:38:31 -102.838550 5.001957 BFGS: 1 15:38:31 -104.711262 1.826360 BFGS: 2 15:38:31 -105.235098 0.701924 BFGS: 3 15:38:31 -105.322645 0.377130 BFGS: 4 15:38:31 -105.335125 0.361927 BFGS: 5 15:38:31 -105.339421 0.349797 BFGS: 6 15:38:31 -105.346559 0.314298 BFGS: 7 15:38:31 -105.357321 0.232197 BFGS: 8 15:38:31 -105.367316 0.177580 BFGS: 9 15:38:31 -105.374134 0.093130 BFGS: 10 15:38:31 -105.375403 0.026398 BFGS: 11 15:38:31 -105.375560 0.016429 BFGS: 12 15:38:31 -105.375569 0.017493 BFGS: 13 15:38:31 -105.375584 0.018181 BFGS: 14 15:38:31 -105.375616 0.018005 BFGS: 15 15:38:31 -105.375681 0.015549 BFGS: 16 15:38:31 -105.375775 0.013034 BFGS: 17 15:38:31 -105.375850 0.008945 BFGS: 18 15:38:31 -105.375875 0.002794 BFGS: 19 15:38:31 -105.375878 0.000634 BFGS: 20 15:38:31 -105.375878 0.000182 BFGS: 21 15:38:31 -105.375878 0.000057 BFGS: 22 15:38:31 -105.375878 0.000006 BFGS: 23 15:38:31 -105.375878 0.000001 BFGS: 24 15:38:31 -105.375878 0.000000 BFGS: 25 15:38:31 -105.375878 0.000000 Minimization converged after 25 steps. Maximum force component: 1.2304280468848976e-09 eV/Angstrom Maximum stress component: 1.6800700876522378e-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 1.11461031e-01] [7.50000000e-01 7.50000000e-01 1.11461031e-01] [7.50000000e-01 2.50000000e-01 8.88538969e-01] [2.50000000e-01 7.50000000e-01 8.88538969e-01] [7.50000000e-01 7.50000000e-01 8.88538969e-01] [2.50000000e-01 2.50000000e-01 8.88538969e-01] [2.50000000e-01 7.50000000e-01 1.11461031e-01] [7.50000000e-01 2.50000000e-01 1.11461031e-01] [9.03851199e-17 1.36097222e-01 8.04997627e-01] [9.03851199e-17 8.63902778e-01 8.04997627e-01] [9.03851199e-17 1.36097222e-01 1.95002373e-01] [9.03851199e-17 8.63902778e-01 1.95002373e-01] [5.00000000e-01 6.36097222e-01 8.04997627e-01] [5.00000000e-01 3.63902778e-01 8.04997627e-01] [5.00000000e-01 6.36097222e-01 1.95002373e-01] [5.00000000e-01 3.63902778e-01 1.95002373e-01]] cellpar = Cell([[4.851087864935608, -2.0243958450134923e-38, 0.0], [1.4744600241757106e-36, 5.443687068990157, 0.0], [0.0, 0.0, 6.782010254583589]]) forces = [[ 0.00000000e+00 0.00000000e+00 1.09159291e-09] [-3.10930227e-30 5.03239677e-32 1.09159291e-09] [ 9.56708391e-31 6.70986236e-31 -1.09159291e-09] [-2.87012517e-30 -1.34197247e-30 -1.09159291e-09] [-1.91341678e-30 -2.34845183e-31 -1.09159291e-09] [ 7.26964918e-68 2.68394494e-31 -1.09159291e-09] [-9.56708391e-31 -2.14715595e-30 1.09159291e-09] [ 7.17531293e-31 7.38084859e-31 1.09159291e-09] [ 4.78354196e-31 -1.23042805e-09 2.66537601e-10] [-2.09279961e-31 1.23042805e-09 2.66537601e-10] [-2.69074235e-31 -1.23042805e-09 -2.66537601e-10] [ 3.33269886e-46 1.23042805e-09 -2.66537601e-10] [ 4.78354196e-31 -1.23042805e-09 2.66537601e-10] [-2.39177098e-31 1.23042805e-09 2.66537601e-10] [-2.39177098e-31 -1.23042805e-09 -2.66537601e-10] [ 3.33269886e-46 1.23042805e-09 -2.66537601e-10]] stress = [ 1.68007009e-10 9.25209975e-11 -2.11133477e-11 0.00000000e+00 0.00000000e+00 1.86701651e-33] energy per atom = -6.585992375319576 =============================================== 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_c. 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