element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 16:03:39 -815.947672 2.866013 BFGS: 1 16:03:39 -818.506610 1.621021 BFGS: 2 16:03:39 -819.026442 0.974115 BFGS: 3 16:03:39 -819.273816 0.477948 BFGS: 4 16:03:40 -819.341967 0.253529 BFGS: 5 16:03:40 -819.392995 0.169121 BFGS: 6 16:03:40 -819.419667 0.129915 BFGS: 7 16:03:40 -819.426699 0.049250 BFGS: 8 16:03:41 -819.429421 0.050678 BFGS: 9 16:03:41 -819.430175 0.051076 BFGS: 10 16:03:41 -819.430763 0.051461 BFGS: 11 16:03:41 -819.431124 0.052310 BFGS: 12 16:03:42 -819.431512 0.051584 BFGS: 13 16:03:42 -819.431912 0.052413 BFGS: 14 16:03:43 -819.432280 0.050508 BFGS: 15 16:03:43 -819.432584 0.049265 BFGS: 16 16:03:43 -819.432887 0.047729 BFGS: 17 16:03:44 -819.433372 0.045603 BFGS: 18 16:03:44 -819.434008 0.043322 BFGS: 19 16:03:44 -819.434647 0.041952 BFGS: 20 16:03:45 -819.435228 0.041783 BFGS: 21 16:03:45 -819.435907 0.042169 BFGS: 22 16:03:45 -819.436929 0.046404 BFGS: 23 16:03:45 -819.438465 0.058335 BFGS: 24 16:03:45 -819.440165 0.061359 BFGS: 25 16:03:46 -819.441907 0.056973 BFGS: 26 16:03:46 -819.443607 0.047480 BFGS: 27 16:03:46 -819.445168 0.034665 BFGS: 28 16:03:47 -819.446512 0.029473 BFGS: 29 16:03:47 -819.447545 0.022876 BFGS: 30 16:03:48 -819.448009 0.014913 BFGS: 31 16:03:49 -819.448325 0.009745 BFGS: 32 16:03:50 -819.448406 0.007052 BFGS: 33 16:03:50 -819.448439 0.003675 BFGS: 34 16:03:51 -819.448452 0.002660 BFGS: 35 16:03:51 -819.448460 0.002153 BFGS: 36 16:03:52 -819.448466 0.002024 BFGS: 37 16:03:52 -819.448471 0.001997 BFGS: 38 16:03:53 -819.448472 0.001927 BFGS: 39 16:03:53 -819.448473 0.001871 BFGS: 40 16:03:54 -819.448473 0.001834 BFGS: 41 16:03:54 -819.448473 0.001812 BFGS: 42 16:03:55 -819.448474 0.001839 BFGS: 43 16:03:55 -819.448474 0.001908 BFGS: 44 16:03:56 -819.448475 0.001997 BFGS: 45 16:03:57 -819.448475 0.002114 BFGS: 46 16:03:57 -819.448476 0.002257 BFGS: 47 16:03:58 -819.448479 0.002382 BFGS: 48 16:03:58 -819.448482 0.002377 BFGS: 49 16:03:59 -819.448487 0.002083 BFGS: 50 16:03:59 -819.448493 0.001882 BFGS: 51 16:03:59 -819.448498 0.001437 BFGS: 52 16:04:00 -819.448501 0.000836 BFGS: 53 16:04:00 -819.448501 0.000245 BFGS: 54 16:04:01 -819.448501 0.000061 BFGS: 55 16:04:02 -819.448501 0.000008 BFGS: 56 16:04:02 -819.448501 0.000002 BFGS: 57 16:04:02 -819.448501 0.000001 BFGS: 58 16:04:03 -819.448501 0.000000 BFGS: 59 16:04:03 -819.448501 0.000000 BFGS: 60 16:04:04 -819.448501 0.000000 BFGS: 61 16:04:04 -819.448501 0.000000 Minimization converged after 61 steps. Maximum force component: 2.2140483890709106e-09 eV/Angstrom Maximum stress component: 9.885012376358925e-12 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.94812462e-01 8.78413442e-02] [0.00000000e+00 4.05187538e-01 8.78413442e-02] [1.09006477e-35 5.94812462e-01 9.12158656e-01] [1.63430467e-36 4.05187538e-01 9.12158656e-01] [5.00000000e-01 9.48124618e-02 5.87841344e-01] [5.00000000e-01 9.05187538e-01 5.87841344e-01] [5.00000000e-01 9.48124618e-02 4.12158656e-01] [5.00000000e-01 9.05187538e-01 4.12158656e-01] [7.95050972e-01 9.24168104e-01 1.94349764e-16] [2.04949028e-01 7.58318957e-02 1.94349764e-16] [2.04949028e-01 9.24168104e-01 1.94349764e-16] [7.95050972e-01 7.58318957e-02 1.94349764e-16] [2.95050972e-01 4.24168104e-01 5.00000000e-01] [7.04949028e-01 5.75831896e-01 5.00000000e-01] [7.04949028e-01 4.24168104e-01 5.00000000e-01] [2.95050972e-01 5.75831896e-01 5.00000000e-01] [9.53295294e-01 0.00000000e+00 4.05586270e-01] [4.67047055e-02 0.00000000e+00 4.05586270e-01] [4.67047055e-02 0.00000000e+00 5.94413730e-01] [9.53295294e-01 0.00000000e+00 5.94413730e-01] [4.53295294e-01 5.00000000e-01 9.05586270e-01] [5.46704706e-01 5.00000000e-01 9.05586270e-01] [5.46704706e-01 5.00000000e-01 9.44137302e-02] [4.53295294e-01 5.00000000e-01 9.44137302e-02] [3.45561719e-01 4.18837881e-01 7.52895072e-01] [6.54438281e-01 5.81162119e-01 7.52895072e-01] [6.54438281e-01 4.18837881e-01 2.47104928e-01] [3.45561719e-01 5.81162119e-01 2.47104928e-01] [8.45561719e-01 9.18837881e-01 2.52895072e-01] [1.54438281e-01 8.11621186e-02 2.52895072e-01] [1.54438281e-01 9.18837881e-01 7.47104928e-01] [8.45561719e-01 8.11621186e-02 7.47104928e-01] [6.54438281e-01 5.81162119e-01 2.47104928e-01] [3.45561719e-01 4.18837881e-01 2.47104928e-01] [3.45561719e-01 5.81162119e-01 7.52895072e-01] [6.54438281e-01 4.18837881e-01 7.52895072e-01] [1.54438281e-01 8.11621186e-02 7.47104928e-01] [8.45561719e-01 9.18837881e-01 7.47104928e-01] [8.45561719e-01 8.11621186e-02 2.52895072e-01] [1.54438281e-01 9.18837881e-01 2.52895072e-01] [4.13907506e-01 3.68273114e-01 8.37872343e-01] [5.86092494e-01 6.31726886e-01 8.37872343e-01] [5.86092494e-01 3.68273114e-01 1.62127657e-01] [4.13907506e-01 6.31726886e-01 1.62127657e-01] [9.13907506e-01 8.68273114e-01 3.37872343e-01] [8.60924945e-02 1.31726886e-01 3.37872343e-01] [8.60924945e-02 8.68273114e-01 6.62127657e-01] [9.13907506e-01 1.31726886e-01 6.62127657e-01] [5.86092494e-01 6.31726886e-01 1.62127657e-01] [4.13907506e-01 3.68273114e-01 1.62127657e-01] [4.13907506e-01 6.31726886e-01 8.37872343e-01] [5.86092494e-01 3.68273114e-01 8.37872343e-01] [8.60924945e-02 1.31726886e-01 6.62127657e-01] [9.13907506e-01 8.68273114e-01 6.62127657e-01] [9.13907506e-01 1.31726886e-01 3.37872343e-01] [8.60924945e-02 8.68273114e-01 3.37872343e-01] [3.21922302e-01 3.42744505e-01 6.31132355e-01] [6.78077698e-01 6.57255495e-01 6.31132355e-01] [6.78077698e-01 3.42744505e-01 3.68867645e-01] [3.21922302e-01 6.57255495e-01 3.68867645e-01] [8.21922302e-01 8.42744505e-01 1.31132355e-01] [1.78077698e-01 1.57255495e-01 1.31132355e-01] [1.78077698e-01 8.42744505e-01 8.68867645e-01] [8.21922302e-01 1.57255495e-01 8.68867645e-01] [6.78077698e-01 6.57255495e-01 3.68867645e-01] [3.21922302e-01 3.42744505e-01 3.68867645e-01] [3.21922302e-01 6.57255495e-01 6.31132355e-01] [6.78077698e-01 3.42744505e-01 6.31132355e-01] [1.78077698e-01 1.57255495e-01 8.68867645e-01] [8.21922302e-01 8.42744505e-01 8.68867645e-01] [8.21922302e-01 1.57255495e-01 1.31132355e-01] [1.78077698e-01 8.42744505e-01 1.31132355e-01] [4.56646118e-01 2.48770358e-01 7.89826934e-01] [5.43353882e-01 7.51229642e-01 7.89826934e-01] [5.43353882e-01 2.48770358e-01 2.10173066e-01] [4.56646118e-01 7.51229642e-01 2.10173066e-01] [9.56646118e-01 7.48770358e-01 2.89826934e-01] [4.33538815e-02 2.51229642e-01 2.89826934e-01] [4.33538815e-02 7.48770358e-01 7.10173066e-01] [9.56646118e-01 2.51229642e-01 7.10173066e-01] [5.43353882e-01 7.51229642e-01 2.10173066e-01] [4.56646118e-01 2.48770358e-01 2.10173066e-01] [4.56646118e-01 7.51229642e-01 7.89826934e-01] [5.43353882e-01 2.48770358e-01 7.89826934e-01] [4.33538815e-02 2.51229642e-01 7.10173066e-01] [9.56646118e-01 7.48770358e-01 7.10173066e-01] [9.56646118e-01 2.51229642e-01 2.89826934e-01] [4.33538815e-02 7.48770358e-01 2.89826934e-01] [3.66416068e-01 2.10449728e-01 5.82074992e-01] [6.33583932e-01 7.89550272e-01 5.82074992e-01] [6.33583932e-01 2.10449728e-01 4.17925008e-01] [3.66416068e-01 7.89550272e-01 4.17925008e-01] [8.66416068e-01 7.10449728e-01 8.20749917e-02] [1.33583932e-01 2.89550272e-01 8.20749917e-02] [1.33583932e-01 7.10449728e-01 9.17925008e-01] [8.66416068e-01 2.89550272e-01 9.17925008e-01] [6.33583932e-01 7.89550272e-01 4.17925008e-01] [3.66416068e-01 2.10449728e-01 4.17925008e-01] [3.66416068e-01 7.89550272e-01 5.82074992e-01] [6.33583932e-01 2.10449728e-01 5.82074992e-01] [1.33583932e-01 2.89550272e-01 9.17925008e-01] [8.66416068e-01 7.10449728e-01 9.17925008e-01] [8.66416068e-01 2.89550272e-01 8.20749917e-02] [1.33583932e-01 7.10449728e-01 8.20749917e-02] [4.29998427e-01 1.62727984e-01 6.61430011e-01] [5.70001573e-01 8.37272016e-01 6.61430011e-01] [5.70001573e-01 1.62727984e-01 3.38569989e-01] [4.29998427e-01 8.37272016e-01 3.38569989e-01] [9.29998427e-01 6.62727984e-01 1.61430011e-01] [7.00015731e-02 3.37272016e-01 1.61430011e-01] [7.00015731e-02 6.62727984e-01 8.38569989e-01] [9.29998427e-01 3.37272016e-01 8.38569989e-01] [5.70001573e-01 8.37272016e-01 3.38569989e-01] [4.29998427e-01 1.62727984e-01 3.38569989e-01] [4.29998427e-01 8.37272016e-01 6.61430011e-01] [5.70001573e-01 1.62727984e-01 6.61430011e-01] [7.00015731e-02 3.37272016e-01 8.38569989e-01] [9.29998427e-01 6.62727984e-01 8.38569989e-01] [9.29998427e-01 3.37272016e-01 1.61430011e-01] [7.00015731e-02 6.62727984e-01 1.61430011e-01]] cellpar = Cell([[16.980744964051013, 0.0, 0.0], [0.0, 9.022352353694291, -4.954666990602994e-34], [0.0, 2.2191711988107706e-31, 9.101880755820872]]) forces = [[ 0.00000000e+00 6.88420349e-10 1.44767781e-09] [ 0.00000000e+00 -6.88420349e-10 1.44767781e-09] [ 0.00000000e+00 6.88420349e-10 -1.44767781e-09] [ 0.00000000e+00 -6.88420349e-10 -1.44767781e-09] [ 0.00000000e+00 6.88420349e-10 1.44767781e-09] [ 0.00000000e+00 -6.88420349e-10 1.44767781e-09] [ 0.00000000e+00 6.88420349e-10 -1.44767781e-09] [ 0.00000000e+00 -6.88420349e-10 -1.44767781e-09] [ 6.64508282e-10 9.47542572e-10 -2.24378684e-31] [-6.64508282e-10 -9.47542572e-10 5.20347435e-44] [-6.64508282e-10 9.47542572e-10 -5.20347435e-44] [ 6.64508282e-10 -9.47542572e-10 4.48757368e-31] [ 6.64508282e-10 9.47542572e-10 -5.20347435e-44] [-6.64508282e-10 -9.47542572e-10 -4.48757368e-31] [-6.64508282e-10 9.47542572e-10 -5.20347435e-44] [ 6.64508282e-10 -9.47542572e-10 4.48757368e-31] [ 2.21404839e-09 4.35222447e-41 1.78505508e-09] [-2.21404839e-09 -2.22418158e-31 1.78505508e-09] [-2.21404839e-09 2.22418158e-31 -1.78505508e-09] [ 2.21404839e-09 -4.35222447e-41 -1.78505508e-09] [ 2.21404839e-09 4.35222447e-41 1.78505508e-09] [-2.21404839e-09 4.35222447e-41 1.78505508e-09] [-2.21404839e-09 -4.35222447e-41 -1.78505508e-09] [ 2.21404839e-09 -4.35222447e-41 -1.78505508e-09] [-7.75652431e-10 4.93930175e-10 -1.48697810e-09] [ 7.75652431e-10 -4.93930175e-10 -1.48697810e-09] [ 7.75652431e-10 4.93930175e-10 1.48697810e-09] [-7.75652431e-10 -4.93930175e-10 1.48697810e-09] [-7.75652431e-10 4.93930175e-10 -1.48697810e-09] [ 7.75652431e-10 -4.93930175e-10 -1.48697810e-09] [ 7.75652431e-10 4.93930175e-10 1.48697810e-09] [-7.75652431e-10 -4.93930175e-10 1.48697810e-09] [ 7.75652431e-10 -4.93930175e-10 1.48697810e-09] [-7.75652431e-10 4.93930175e-10 1.48697810e-09] [-7.75652431e-10 -4.93930175e-10 -1.48697810e-09] [ 7.75652431e-10 4.93930175e-10 -1.48697810e-09] [ 7.75652431e-10 -4.93930175e-10 1.48697810e-09] [-7.75652431e-10 4.93930175e-10 1.48697810e-09] [-7.75652431e-10 -4.93930175e-10 -1.48697810e-09] [ 7.75652431e-10 4.93930175e-10 -1.48697810e-09] [ 4.22399185e-10 1.86348886e-09 6.86287249e-10] [-4.22399185e-10 -1.86348886e-09 6.86287249e-10] [-4.22399185e-10 1.86348886e-09 -6.86287249e-10] [ 4.22399185e-10 -1.86348886e-09 -6.86287249e-10] [ 4.22399185e-10 1.86348886e-09 6.86287249e-10] [-4.22399185e-10 -1.86348886e-09 6.86287249e-10] [-4.22399185e-10 1.86348886e-09 -6.86287249e-10] [ 4.22399185e-10 -1.86348886e-09 -6.86287249e-10] [-4.22399185e-10 -1.86348886e-09 -6.86287249e-10] [ 4.22399185e-10 1.86348886e-09 -6.86287249e-10] [ 4.22399185e-10 -1.86348886e-09 6.86287249e-10] [-4.22399185e-10 1.86348886e-09 6.86287249e-10] [-4.22399185e-10 -1.86348886e-09 -6.86287249e-10] [ 4.22399185e-10 1.86348886e-09 -6.86287249e-10] [ 4.22399185e-10 -1.86348886e-09 6.86287249e-10] [-4.22399185e-10 1.86348886e-09 6.86287249e-10] [-1.63969699e-10 9.86340593e-11 9.82023185e-10] [ 1.63969699e-10 -9.86340593e-11 9.82023185e-10] [ 1.63969699e-10 9.86340593e-11 -9.82023185e-10] [-1.63969699e-10 -9.86340593e-11 -9.82023185e-10] [-1.63969699e-10 9.86340593e-11 9.82023185e-10] [ 1.63969699e-10 -9.86340593e-11 9.82023185e-10] [ 1.63969699e-10 9.86340593e-11 -9.82023185e-10] [-1.63969699e-10 -9.86340593e-11 -9.82023185e-10] [ 1.63969699e-10 -9.86340593e-11 -9.82023185e-10] [-1.63969699e-10 9.86340593e-11 -9.82023185e-10] [-1.63969699e-10 -9.86340593e-11 9.82023185e-10] [ 1.63969699e-10 9.86340593e-11 9.82023185e-10] [ 1.63969699e-10 -9.86340593e-11 -9.82023185e-10] [-1.63969699e-10 9.86340593e-11 -9.82023185e-10] [-1.63969699e-10 -9.86340593e-11 9.82023185e-10] [ 1.63969699e-10 9.86340593e-11 9.82023185e-10] [ 1.00807160e-09 -4.55197935e-10 1.75719550e-10] [-1.00807160e-09 4.55197935e-10 1.75719550e-10] [-1.00807160e-09 -4.55197935e-10 -1.75719550e-10] [ 1.00807160e-09 4.55197935e-10 -1.75719550e-10] [ 1.00807160e-09 -4.55197935e-10 1.75719550e-10] [-1.00807160e-09 4.55197935e-10 1.75719550e-10] [-1.00807160e-09 -4.55197935e-10 -1.75719550e-10] [ 1.00807160e-09 4.55197935e-10 -1.75719550e-10] [-1.00807160e-09 4.55197935e-10 -1.75719550e-10] [ 1.00807160e-09 -4.55197935e-10 -1.75719550e-10] [ 1.00807160e-09 4.55197935e-10 1.75719550e-10] [-1.00807160e-09 -4.55197935e-10 1.75719550e-10] [-1.00807160e-09 4.55197935e-10 -1.75719550e-10] [ 1.00807160e-09 -4.55197935e-10 -1.75719550e-10] [ 1.00807160e-09 4.55197935e-10 1.75719550e-10] [-1.00807160e-09 -4.55197935e-10 1.75719550e-10] [-6.94116487e-10 5.78094239e-11 -6.66463523e-10] [ 6.94116487e-10 -5.78094239e-11 -6.66463523e-10] [ 6.94116487e-10 5.78094239e-11 6.66463523e-10] [-6.94116487e-10 -5.78094239e-11 6.66463523e-10] [-6.94116487e-10 5.78094239e-11 -6.66463523e-10] [ 6.94116487e-10 -5.78094239e-11 -6.66463523e-10] [ 6.94116487e-10 5.78094239e-11 6.66463523e-10] [-6.94116487e-10 -5.78094239e-11 6.66463523e-10] [ 6.94116487e-10 -5.78094239e-11 6.66463523e-10] [-6.94116487e-10 5.78094239e-11 6.66463523e-10] [-6.94116487e-10 -5.78094239e-11 -6.66463523e-10] [ 6.94116487e-10 5.78094239e-11 -6.66463523e-10] [ 6.94116487e-10 -5.78094239e-11 6.66463523e-10] [-6.94116487e-10 5.78094239e-11 6.66463523e-10] [-6.94116487e-10 -5.78094239e-11 -6.66463523e-10] [ 6.94116487e-10 5.78094239e-11 -6.66463523e-10] [ 4.62010902e-10 -2.93487831e-10 -4.45550222e-10] [-4.62010902e-10 2.93487831e-10 -4.45550222e-10] [-4.62010902e-10 -2.93487831e-10 4.45550222e-10] [ 4.62010902e-10 2.93487831e-10 4.45550222e-10] [ 4.62010902e-10 -2.93487831e-10 -4.45550222e-10] [-4.62010902e-10 2.93487831e-10 -4.45550222e-10] [-4.62010902e-10 -2.93487831e-10 4.45550222e-10] [ 4.62010902e-10 2.93487831e-10 4.45550222e-10] [-4.62010902e-10 2.93487831e-10 4.45550222e-10] [ 4.62010902e-10 -2.93487831e-10 4.45550222e-10] [ 4.62010902e-10 2.93487831e-10 -4.45550222e-10] [-4.62010902e-10 -2.93487831e-10 -4.45550222e-10] [-4.62010902e-10 2.93487831e-10 4.45550222e-10] [ 4.62010902e-10 -2.93487831e-10 4.45550222e-10] [ 4.62010902e-10 2.93487831e-10 -4.45550222e-10] [-4.62010902e-10 -2.93487831e-10 -4.45550222e-10]] stress = [-1.85162791e-12 6.38373764e-12 9.88501238e-12 8.96337373e-44 0.00000000e+00 0.00000000e+00] energy per atom = -6.828737510221626 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0