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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_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 15:37:56 -111.561366 2.245971 BFGS: 1 15:37:56 -111.852774 0.379715 BFGS: 2 15:37:56 -111.866023 0.302106 BFGS: 3 15:37:56 -111.871940 0.279176 BFGS: 4 15:37:56 -111.879348 0.261380 BFGS: 5 15:37:56 -111.895556 0.317910 BFGS: 6 15:37:56 -111.908667 0.236285 BFGS: 7 15:37:56 -111.912453 0.082897 BFGS: 8 15:37:56 -111.912973 0.095046 BFGS: 9 15:37:56 -111.913354 0.100682 BFGS: 10 15:37:56 -111.914443 0.104775 BFGS: 11 15:37:57 -111.916296 0.121147 BFGS: 12 15:37:57 -111.918574 0.116553 BFGS: 13 15:37:57 -111.919834 0.056610 BFGS: 14 15:37:57 -111.920092 0.012447 BFGS: 15 15:37:57 -111.920111 0.009143 BFGS: 16 15:37:57 -111.920113 0.008111 BFGS: 17 15:37:57 -111.920120 0.007220 BFGS: 18 15:37:57 -111.920129 0.005325 BFGS: 19 15:37:57 -111.920137 0.002153 BFGS: 20 15:37:57 -111.920140 0.000712 BFGS: 21 15:37:57 -111.920140 0.000189 BFGS: 22 15:37:57 -111.920140 0.000015 BFGS: 23 15:37:57 -111.920140 0.000001 BFGS: 24 15:37:57 -111.920140 0.000000 BFGS: 25 15:37:57 -111.920140 0.000000 Minimization converged after 25 steps. Maximum force component: 6.010082488649462e-10 eV/Angstrom Maximum stress component: 5.808185470128557e-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 0.15556121] [0.75 0.75 0.15556121] [0.75 0.25 0.84443879] [0.25 0.75 0.84443879] [0.75 0.75 0.84443879] [0.25 0.25 0.84443879] [0.25 0.75 0.15556121] [0.75 0.25 0.15556121] [1. 0.85210924 0.68718648] [1. 0.14789076 0.68718648] [1. 0.85210924 0.31281352] [1. 0.14789076 0.31281352] [0.5 0.35210924 0.68718648] [0.5 0.64789076 0.68718648] [0.5 0.35210924 0.31281352] [0.5 0.64789076 0.31281352]] cellpar = Cell([[4.85883573950341, -5.919198751833311e-38, 0.0], [-2.536515574061048e-36, 5.479122980045706, 0.0], [0.0, 0.0, 4.254165484689181]]) forces = [[ 4.79118195e-31 1.08056648e-30 -6.01008249e-10] [-5.98897744e-32 8.10424859e-31 -6.01008249e-10] [-9.58236390e-31 1.75592053e-30 6.01008249e-10] [ 8.38456841e-31 8.10424859e-31 6.01008249e-10] [ 0.00000000e+00 0.00000000e+00 6.01008249e-10] [-9.58236390e-31 1.35070810e-30 6.01008249e-10] [ 9.58236390e-31 -1.35070810e-30 -6.01008249e-10] [-1.43735458e-30 -1.35070810e-30 -6.01008249e-10] [ 1.34751992e-31 1.37620588e-10 -1.76134519e-10] [ 3.59338646e-31 -1.37620588e-10 -1.76134519e-10] [-7.48622180e-32 1.37620588e-10 1.76134519e-10] [ 2.39559097e-31 -1.37620588e-10 1.76134519e-10] [-6.37103357e-47 1.37620588e-10 -1.76134519e-10] [ 4.79118195e-31 -1.37620588e-10 -1.76134519e-10] [-6.37103357e-47 1.37620588e-10 1.76134519e-10] [ 2.39559097e-31 -1.37620588e-10 1.76134519e-10]] stress = [-1.71559216e-11 -1.04218449e-11 5.80818547e-11 0.00000000e+00 0.00000000e+00 -1.80699446e-48] energy per atom = -6.995008766790561 =============================================== ==== 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 15:38:02 -109.501874 5.464079 BFGS: 1 15:38:02 -111.212877 1.251436 BFGS: 2 15:38:02 -111.292933 1.285075 BFGS: 3 15:38:02 -111.398314 1.240194 BFGS: 4 15:38:02 -111.464170 1.136018 BFGS: 5 15:38:02 -111.522121 1.006468 BFGS: 6 15:38:03 -111.577823 0.862722 BFGS: 7 15:38:03 -111.631569 0.708577 BFGS: 8 15:38:03 -111.682151 0.578573 BFGS: 9 15:38:03 -111.727712 0.506730 BFGS: 10 15:38:03 -111.765946 0.425028 BFGS: 11 15:38:03 -111.794011 0.330687 BFGS: 12 15:38:03 -111.807741 0.214306 BFGS: 13 15:38:03 -111.809561 0.202331 BFGS: 14 15:38:03 -111.815065 0.167354 BFGS: 15 15:38:03 -111.818342 0.147347 BFGS: 16 15:38:03 -111.826857 0.137947 BFGS: 17 15:38:03 -111.832728 0.095336 BFGS: 18 15:38:03 -111.835456 0.038076 BFGS: 19 15:38:03 -111.835837 0.058089 BFGS: 20 15:38:03 -111.835933 0.063090 BFGS: 21 15:38:03 -111.836092 0.067574 BFGS: 22 15:38:03 -111.836545 0.075224 BFGS: 23 15:38:03 -111.837707 0.087438 BFGS: 24 15:38:03 -111.839713 0.099604 BFGS: 25 15:38:03 -111.841886 0.120575 BFGS: 26 15:38:03 -111.844223 0.137632 BFGS: 27 15:38:03 -111.846677 0.151906 BFGS: 28 15:38:03 -111.849208 0.164715 BFGS: 29 15:38:03 -111.851770 0.177064 BFGS: 30 15:38:04 -111.854442 0.187268 BFGS: 31 15:38:04 -111.857270 0.195591 BFGS: 32 15:38:04 -111.860275 0.202094 BFGS: 33 15:38:04 -111.863464 0.206917 BFGS: 34 15:38:04 -111.866832 0.210254 BFGS: 35 15:38:04 -111.870365 0.212317 BFGS: 36 15:38:04 -111.874045 0.213309 BFGS: 37 15:38:04 -111.877856 0.213413 BFGS: 38 15:38:04 -111.881781 0.212783 BFGS: 39 15:38:04 -111.885806 0.211544 BFGS: 40 15:38:04 -111.889918 0.209815 BFGS: 41 15:38:04 -111.894046 0.207699 BFGS: 42 15:38:04 -111.898099 0.205400 BFGS: 43 15:38:04 -111.902098 0.202518 BFGS: 44 15:38:04 -111.906043 0.199196 BFGS: 45 15:38:04 -111.909934 0.195601 BFGS: 46 15:38:04 -111.913777 0.191910 BFGS: 47 15:38:04 -111.917583 0.188276 BFGS: 48 15:38:04 -111.921383 0.184748 BFGS: 49 15:38:04 -111.925218 0.180858 BFGS: 50 15:38:04 -111.929117 0.176502 BFGS: 51 15:38:04 -111.933108 0.171648 BFGS: 52 15:38:05 -111.937214 0.166296 BFGS: 53 15:38:05 -111.941455 0.160468 BFGS: 54 15:38:05 -111.945843 0.154208 BFGS: 55 15:38:05 -111.950279 0.147924 BFGS: 56 15:38:05 -111.954721 0.142372 BFGS: 57 15:38:05 -111.959206 0.136745 BFGS: 58 15:38:05 -111.963746 0.130967 BFGS: 59 15:38:05 -111.968332 0.125123 BFGS: 60 15:38:05 -111.972941 0.119367 BFGS: 61 15:38:05 -111.977531 0.113932 BFGS: 62 15:38:05 -111.982106 0.108696 BFGS: 63 15:38:05 -111.986684 0.103558 BFGS: 64 15:38:05 -111.991280 0.098750 BFGS: 65 15:38:05 -111.995919 0.094217 BFGS: 66 15:38:05 -112.000625 0.089889 BFGS: 67 15:38:05 -112.005419 0.085998 BFGS: 68 15:38:05 -112.010319 0.085975 BFGS: 69 15:38:05 -112.015339 0.086259 BFGS: 70 15:38:05 -112.020489 0.086744 BFGS: 71 15:38:05 -112.025773 0.087309 BFGS: 72 15:38:06 -112.031188 0.087815 BFGS: 73 15:38:06 -112.036721 0.088093 BFGS: 74 15:38:06 -112.042352 0.087940 BFGS: 75 15:38:06 -112.048046 0.087106 BFGS: 76 15:38:06 -112.053753 0.085372 BFGS: 77 15:38:06 -112.059441 0.083024 BFGS: 78 15:38:06 -112.065080 0.079207 BFGS: 79 15:38:06 -112.070535 0.074484 BFGS: 80 15:38:06 -112.075799 0.070056 BFGS: 81 15:38:06 -112.080880 0.065761 BFGS: 82 15:38:06 -112.085791 0.061595 BFGS: 83 15:38:06 -112.090545 0.057547 BFGS: 84 15:38:07 -112.095154 0.053621 BFGS: 85 15:38:07 -112.099632 0.049813 BFGS: 86 15:38:07 -112.103989 0.046117 BFGS: 87 15:38:07 -112.108236 0.042510 BFGS: 88 15:38:07 -112.112381 0.038961 BFGS: 89 15:38:07 -112.116428 0.036960 BFGS: 90 15:38:07 -112.120379 0.037597 BFGS: 91 15:38:07 -112.124231 0.038197 BFGS: 92 15:38:07 -112.127975 0.038706 BFGS: 93 15:38:07 -112.131588 0.039052 BFGS: 94 15:38:07 -112.134933 0.038819 BFGS: 95 15:38:07 -112.137958 0.037325 BFGS: 96 15:38:07 -112.140623 0.034875 BFGS: 97 15:38:07 -112.142883 0.031427 BFGS: 98 15:38:07 -112.144681 0.026738 BFGS: 99 15:38:07 -112.145940 0.020279 BFGS: 100 15:38:07 -112.146576 0.010957 BFGS: 101 15:38:07 -112.146649 0.010880 BFGS: 102 15:38:08 -112.146659 0.009103 BFGS: 103 15:38:08 -112.146678 0.002890 BFGS: 104 15:38:08 -112.146679 0.001867 BFGS: 105 15:38:08 -112.146679 0.000531 BFGS: 106 15:38:08 -112.146679 0.000125 BFGS: 107 15:38:08 -112.146679 0.000015 BFGS: 108 15:38:08 -112.146679 0.000003 BFGS: 109 15:38:08 -112.146679 0.000000 BFGS: 110 15:38:08 -112.146679 0.000000 Minimization converged after 110 steps. Maximum force component: 1.5418319447373746e-09 eV/Angstrom Maximum stress component: 2.7413612972435687e-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 1.43085099e-01] [7.50000000e-01 7.50000000e-01 1.43085099e-01] [7.50000000e-01 2.50000000e-01 8.56914901e-01] [2.50000000e-01 7.50000000e-01 8.56914901e-01] [7.50000000e-01 7.50000000e-01 8.56914901e-01] [2.50000000e-01 2.50000000e-01 8.56914901e-01] [2.50000000e-01 7.50000000e-01 1.43085099e-01] [7.50000000e-01 2.50000000e-01 1.43085099e-01] [9.03851199e-17 1.35764372e-01 7.51869050e-01] [9.03851199e-17 8.64235628e-01 7.51869050e-01] [9.03851199e-17 1.35764372e-01 2.48130950e-01] [9.03851199e-17 8.64235628e-01 2.48130950e-01] [5.00000000e-01 6.35764372e-01 7.51869050e-01] [5.00000000e-01 3.64235628e-01 7.51869050e-01] [5.00000000e-01 6.35764372e-01 2.48130950e-01] [5.00000000e-01 3.64235628e-01 2.48130950e-01]] cellpar = Cell([[4.773642376645189, -2.548710131998967e-36, 0.0], [-2.052721362865268e-36, 5.301007441110329, 0.0], [0.0, 0.0, 5.080783581930603]]) forces = [[ 9.41434962e-31 -2.94029826e-30 1.54183194e-09] [-9.41434962e-31 5.02644445e-67 1.54183194e-09] [ 7.06076221e-31 4.18175753e-30 -1.54183194e-09] [ 2.35358740e-30 -2.09087876e-30 -1.54183194e-09] [-9.41434962e-31 -2.09087876e-30 -1.54183194e-09] [-9.41434962e-31 -2.74427838e-30 -1.54183194e-09] [ 9.41434962e-31 -5.22719691e-31 1.54183194e-09] [-4.70717481e-31 4.50845734e-30 1.54183194e-09] [ 4.70717481e-31 1.17422408e-09 1.66210444e-10] [ 4.54697503e-46 -1.17422408e-09 1.66210444e-10] [-2.35358740e-31 1.17422408e-09 -1.66210444e-10] [ 4.54697503e-46 -1.17422408e-09 -1.66210444e-10] [ 4.70717481e-31 1.17422408e-09 1.66210444e-10] [-4.70717481e-31 -1.17422408e-09 1.66210444e-10] [-9.41434962e-31 1.17422408e-09 -1.66210444e-10] [-2.35358740e-31 -1.17422408e-09 -1.66210444e-10]] stress = [ 2.74136130e-10 -1.15039482e-10 -1.14357806e-10 0.00000000e+00 0.00000000e+00 1.61087652e-46] energy per atom = -7.009167443431258 =============================================== 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