element(s): ['C', 'N'] AFLOW prototype label: A2B_cP72_205_2d_d Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.056', '0.092523766', '0.91221875', '0.99547365', '0.18592766', '0.82371183', '0.99079663', '0.26210555', '0.7509167', '0.98631112'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'N'] representative atom coordinates = [[0.09252377 0.91221875 0.99547365] [0.18592766 0.82371183 0.99079663] [0.26210555 0.7509167 0.98631112]] spacegroup = 205 cell = [[11.056, 0, 0], [0, 11.056, 0], [0, 0, 11.056]] ========================================= Step Time Energy fmax BFGS: 0 16:03:47 -484.460582 21.580583 BFGS: 1 16:03:47 -498.743978 23.479396 BFGS: 2 16:03:47 -515.212113 4.996865 BFGS: 3 16:03:47 -516.017672 2.962812 BFGS: 4 16:03:48 -516.643669 2.357312 BFGS: 5 16:03:48 -516.564497 3.246087 BFGS: 6 16:03:48 -516.720059 1.177396 BFGS: 7 16:03:48 -516.750360 1.324031 BFGS: 8 16:03:48 -516.771044 0.159203 BFGS: 9 16:03:48 -516.766827 0.345531 BFGS: 10 16:03:48 -516.772488 0.073564 BFGS: 11 16:03:48 -516.772469 0.131973 BFGS: 12 16:03:48 -516.773455 0.056010 BFGS: 13 16:03:48 -516.773826 0.057488 BFGS: 14 16:03:48 -516.774989 0.064706 BFGS: 15 16:03:48 -516.775568 0.061519 BFGS: 16 16:03:48 -516.780751 0.092640 BFGS: 17 16:03:48 -516.783279 0.080385 BFGS: 18 16:03:48 -516.786468 0.083720 BFGS: 19 16:03:48 -516.791657 0.082646 BFGS: 20 16:03:49 -516.797295 0.085961 BFGS: 21 16:03:49 -516.803204 0.094719 BFGS: 22 16:03:49 -516.809295 0.106073 BFGS: 23 16:03:49 -516.815539 0.117816 BFGS: 24 16:03:49 -516.821927 0.128940 BFGS: 25 16:03:49 -516.828450 0.139106 BFGS: 26 16:03:49 -516.835099 0.148261 BFGS: 27 16:03:49 -516.841863 0.156454 BFGS: 28 16:03:49 -516.848729 0.163766 BFGS: 29 16:03:49 -516.855686 0.170280 BFGS: 30 16:03:49 -516.862722 0.176078 BFGS: 31 16:03:49 -516.869828 0.181229 BFGS: 32 16:03:50 -516.876993 0.185794 BFGS: 33 16:03:50 -516.884208 0.189828 BFGS: 34 16:03:50 -516.891464 0.193376 BFGS: 35 16:03:50 -516.898752 0.196479 BFGS: 36 16:03:50 -516.906067 0.199172 BFGS: 37 16:03:50 -516.913399 0.201486 BFGS: 38 16:03:50 -516.920741 0.203448 BFGS: 39 16:03:50 -516.928088 0.205081 BFGS: 40 16:03:50 -516.935432 0.206406 BFGS: 41 16:03:51 -516.942767 0.207443 BFGS: 42 16:03:51 -516.950088 0.208207 BFGS: 43 16:03:51 -516.957388 0.208714 BFGS: 44 16:03:51 -516.964662 0.208975 BFGS: 45 16:03:51 -516.971904 0.209003 BFGS: 46 16:03:51 -516.979110 0.208808 BFGS: 47 16:03:51 -516.986273 0.208398 BFGS: 48 16:03:51 -516.993388 0.207782 BFGS: 49 16:03:51 -517.000451 0.206966 BFGS: 50 16:03:51 -517.007457 0.205957 BFGS: 51 16:03:52 -517.014400 0.204758 BFGS: 52 16:03:52 -517.021276 0.203375 BFGS: 53 16:03:52 -517.028079 0.201812 BFGS: 54 16:03:52 -517.034806 0.200070 BFGS: 55 16:03:52 -517.041451 0.198153 BFGS: 56 16:03:52 -517.048009 0.196062 BFGS: 57 16:03:52 -517.054475 0.193797 BFGS: 58 16:03:52 -517.060845 0.191360 BFGS: 59 16:03:52 -517.067113 0.188750 BFGS: 60 16:03:52 -517.073275 0.185967 BFGS: 61 16:03:52 -517.079325 0.183008 BFGS: 62 16:03:53 -517.085258 0.179872 BFGS: 63 16:03:53 -517.091068 0.176556 BFGS: 64 16:03:53 -517.096751 0.173058 BFGS: 65 16:03:53 -517.102301 0.169372 BFGS: 66 16:03:53 -517.107711 0.165494 BFGS: 67 16:03:53 -517.112976 0.161418 BFGS: 68 16:03:53 -517.118090 0.157138 BFGS: 69 16:03:53 -517.123046 0.152645 BFGS: 70 16:03:53 -517.127838 0.147930 BFGS: 71 16:03:53 -517.132459 0.142982 BFGS: 72 16:03:53 -517.136903 0.137787 BFGS: 73 16:03:54 -517.141160 0.132331 BFGS: 74 16:03:54 -517.145225 0.126594 BFGS: 75 16:03:54 -517.149088 0.120553 BFGS: 76 16:03:54 -517.152742 0.114179 BFGS: 77 16:03:54 -517.156104 0.108325 BFGS: 78 16:03:54 -517.159339 0.100665 BFGS: 79 16:03:54 -517.162274 0.092256 BFGS: 80 16:03:54 -517.164937 0.083249 BFGS: 81 16:03:54 -517.167309 0.073316 BFGS: 82 16:03:54 -517.169377 0.062161 BFGS: 83 16:03:54 -517.171042 0.048040 BFGS: 84 16:03:55 -517.172450 0.030923 BFGS: 85 16:03:55 -517.173032 0.165850 BFGS: 86 16:03:55 -517.172757 0.065733 BFGS: 87 16:03:55 -517.173739 0.036562 BFGS: 88 16:03:55 -517.173869 0.092767 BFGS: 89 16:03:55 -517.173725 0.040879 BFGS: 90 16:03:55 -517.174609 0.038126 BFGS: 91 16:03:55 -517.175733 0.058761 BFGS: 92 16:03:55 -517.174851 0.085668 BFGS: 93 16:03:55 -517.176597 0.064339 BFGS: 94 16:03:55 -517.178005 0.090110 BFGS: 95 16:03:55 -517.179248 0.032368 BFGS: 96 16:03:56 -517.181842 0.044578 BFGS: 97 16:03:56 -517.183923 0.052119 BFGS: 98 16:03:56 -517.185172 0.049750 BFGS: 99 16:03:56 -517.186773 0.037405 BFGS: 100 16:03:56 -517.188042 0.028513 BFGS: 101 16:03:56 -517.188786 0.024804 BFGS: 102 16:03:56 -517.189249 0.022867 BFGS: 103 16:03:56 -517.189498 0.017273 BFGS: 104 16:03:56 -517.189617 0.045447 BFGS: 105 16:03:56 -517.189794 0.024184 BFGS: 106 16:03:56 -517.190135 0.026064 BFGS: 107 16:03:56 -517.190455 0.036006 BFGS: 108 16:03:56 -517.191266 0.056010 BFGS: 109 16:03:56 -517.192924 0.078648 BFGS: 110 16:03:56 -517.196100 0.091309 BFGS: 111 16:03:56 -517.199884 0.090087 BFGS: 112 16:03:57 -517.202062 0.105489 BFGS: 113 16:03:57 -517.202522 0.115056 BFGS: 114 16:03:57 -517.202836 0.120640 BFGS: 115 16:03:57 -517.203208 0.117873 BFGS: 116 16:03:57 -517.203672 0.099443 BFGS: 117 16:03:57 -517.203811 0.133053 BFGS: 118 16:03:57 -517.204369 0.056922 BFGS: 119 16:03:57 -517.204637 0.051532 BFGS: 120 16:03:57 -517.204811 0.129749 BFGS: 121 16:03:57 -517.204587 0.045265 BFGS: 122 16:03:57 -517.204999 0.009197 BFGS: 123 16:03:57 -517.205040 0.024626 BFGS: 124 16:03:57 -517.205051 0.004296 BFGS: 125 16:03:58 -517.205053 0.001512 BFGS: 126 16:03:58 -517.205053 0.000798 BFGS: 127 16:03:58 -517.205053 0.000237 BFGS: 128 16:03:58 -517.205053 0.000350 BFGS: 129 16:03:58 -517.205053 0.000183 BFGS: 130 16:03:58 -517.205053 0.000054 BFGS: 131 16:03:58 -517.205053 0.000011 BFGS: 132 16:03:58 -517.205053 0.000002 BFGS: 133 16:03:58 -517.205053 0.000000 BFGS: 134 16:03:58 -517.205053 0.000000 BFGS: 135 16:03:58 -517.205053 0.000000 BFGS: 136 16:03:58 -517.205053 0.000000 BFGS: 137 16:03:59 -517.205053 0.000000 BFGS: 138 16:03:59 -517.205053 0.000000 BFGS: 139 16:03:59 -517.205053 0.000000 Minimization converged after 139 steps. Maximum force component: 5.856438765415389e-09 eV/Angstrom Maximum stress component: 5.28513216001843e-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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.09607202 0.90225288 0.00166823] [0.40392798 0.09774712 0.50166823] [0.90392798 0.40225288 0.49833177] [0.59607202 0.59774712 0.99833177] [0.00166823 0.09607202 0.90225288] [0.50166823 0.40392798 0.09774712] [0.49833177 0.90392798 0.40225288] [0.99833177 0.59607202 0.59774712] [0.90225288 0.00166823 0.09607202] [0.09774712 0.50166823 0.40392798] [0.40225288 0.49833177 0.90392798] [0.59774712 0.99833177 0.59607202] [0.90392798 0.09774712 0.99833177] [0.59607202 0.90225288 0.49833177] [0.09607202 0.59774712 0.50166823] [0.40392798 0.40225288 0.00166823] [0.99833177 0.90392798 0.09774712] [0.49833177 0.59607202 0.90225288] [0.50166823 0.09607202 0.59774712] [0.00166823 0.40392798 0.40225288] [0.09774712 0.99833177 0.90392798] [0.90225288 0.49833177 0.59607202] [0.59774712 0.50166823 0.09607202] [0.40225288 0.00166823 0.40392798] [0.19395049 0.80256427 0.00322559] [0.30604951 0.19743573 0.50322559] [0.80604951 0.30256427 0.49677441] [0.69395049 0.69743573 0.99677441] [0.00322559 0.19395049 0.80256427] [0.50322559 0.30604951 0.19743573] [0.49677441 0.80604951 0.30256427] [0.99677441 0.69395049 0.69743573] [0.80256427 0.00322559 0.19395049] [0.19743573 0.50322559 0.30604951] [0.30256427 0.49677441 0.80604951] [0.69743573 0.99677441 0.69395049] [0.80604951 0.19743573 0.99677441] [0.69395049 0.80256427 0.49677441] [0.19395049 0.69743573 0.50322559] [0.30604951 0.30256427 0.00322559] [0.99677441 0.80604951 0.19743573] [0.49677441 0.69395049 0.80256427] [0.50322559 0.19395049 0.69743573] [0.00322559 0.30604951 0.30256427] [0.19743573 0.99677441 0.80604951] [0.80256427 0.49677441 0.69395049] [0.69743573 0.50322559 0.19395049] [0.30256427 0.00322559 0.30604951] [0.2675893 0.72760383 0.0043546 ] [0.2324107 0.27239617 0.5043546 ] [0.7324107 0.22760383 0.4956454 ] [0.7675893 0.77239617 0.9956454 ] [0.0043546 0.2675893 0.72760383] [0.5043546 0.2324107 0.27239617] [0.4956454 0.7324107 0.22760383] [0.9956454 0.7675893 0.77239617] [0.72760383 0.0043546 0.2675893 ] [0.27239617 0.5043546 0.2324107 ] [0.22760383 0.4956454 0.7324107 ] [0.77239617 0.9956454 0.7675893 ] [0.7324107 0.27239617 0.9956454 ] [0.7675893 0.72760383 0.4956454 ] [0.2675893 0.77239617 0.5043546 ] [0.2324107 0.22760383 0.0043546 ] [0.9956454 0.7324107 0.27239617] [0.4956454 0.7675893 0.72760383] [0.5043546 0.2675893 0.77239617] [0.0043546 0.2324107 0.22760383] [0.27239617 0.9956454 0.7324107 ] [0.72760383 0.4956454 0.7675893 ] [0.77239617 0.5043546 0.2675893 ] [0.22760383 0.0043546 0.2324107 ]] cellpar = Cell([[10.515980758975727, 8.783863807044087e-37, 0.0], [1.158822230444037e-35, 10.515980758975727, 0.0], [0.0, 0.0, 10.515980758975727]]) forces = [[-1.02611399e-09 2.76318033e-09 2.89495115e-09] [ 1.02611399e-09 -2.76318033e-09 2.89495115e-09] [ 1.02611399e-09 2.76318033e-09 -2.89495115e-09] [-1.02611399e-09 -2.76318033e-09 -2.89495115e-09] [ 2.89495115e-09 -1.02611399e-09 2.76318033e-09] [ 2.89495115e-09 1.02611399e-09 -2.76318033e-09] [-2.89495115e-09 1.02611399e-09 2.76318033e-09] [-2.89495115e-09 -1.02611399e-09 -2.76318033e-09] [ 2.76318033e-09 2.89495115e-09 -1.02611399e-09] [-2.76318033e-09 2.89495115e-09 1.02611399e-09] [ 2.76318033e-09 -2.89495115e-09 1.02611399e-09] [-2.76318033e-09 -2.89495115e-09 -1.02611399e-09] [ 1.02611399e-09 -2.76318033e-09 -2.89495115e-09] [-1.02611399e-09 2.76318033e-09 -2.89495115e-09] [-1.02611399e-09 -2.76318033e-09 2.89495115e-09] [ 1.02611399e-09 2.76318033e-09 2.89495115e-09] [-2.89495115e-09 1.02611399e-09 -2.76318033e-09] [-2.89495115e-09 -1.02611399e-09 2.76318033e-09] [ 2.89495115e-09 -1.02611399e-09 -2.76318033e-09] [ 2.89495115e-09 1.02611399e-09 2.76318033e-09] [-2.76318033e-09 -2.89495115e-09 1.02611399e-09] [ 2.76318033e-09 -2.89495115e-09 -1.02611399e-09] [-2.76318033e-09 2.89495115e-09 -1.02611399e-09] [ 2.76318033e-09 2.89495115e-09 1.02611399e-09] [-5.85643877e-09 3.14868259e-09 -1.45845767e-09] [ 5.85643877e-09 -3.14868259e-09 -1.45845767e-09] [ 5.85643877e-09 3.14868259e-09 1.45845767e-09] [-5.85643877e-09 -3.14868259e-09 1.45845767e-09] [-1.45845767e-09 -5.85643877e-09 3.14868259e-09] [-1.45845767e-09 5.85643877e-09 -3.14868259e-09] [ 1.45845767e-09 5.85643877e-09 3.14868259e-09] [ 1.45845767e-09 -5.85643877e-09 -3.14868259e-09] [ 3.14868259e-09 -1.45845767e-09 -5.85643877e-09] [-3.14868259e-09 -1.45845767e-09 5.85643877e-09] [ 3.14868259e-09 1.45845767e-09 5.85643877e-09] [-3.14868259e-09 1.45845767e-09 -5.85643877e-09] [ 5.85643877e-09 -3.14868259e-09 1.45845767e-09] [-5.85643877e-09 3.14868259e-09 1.45845767e-09] [-5.85643877e-09 -3.14868259e-09 -1.45845767e-09] [ 5.85643877e-09 3.14868259e-09 -1.45845767e-09] [ 1.45845767e-09 5.85643877e-09 -3.14868259e-09] [ 1.45845767e-09 -5.85643877e-09 3.14868259e-09] [-1.45845767e-09 -5.85643877e-09 -3.14868259e-09] [-1.45845767e-09 5.85643877e-09 3.14868259e-09] [-3.14868259e-09 1.45845767e-09 5.85643877e-09] [ 3.14868259e-09 1.45845767e-09 -5.85643877e-09] [-3.14868259e-09 -1.45845767e-09 -5.85643877e-09] [ 3.14868259e-09 -1.45845767e-09 5.85643877e-09] [ 4.92779185e-09 -2.93163705e-09 4.02486354e-10] [-4.92779185e-09 2.93163705e-09 4.02486354e-10] [-4.92779185e-09 -2.93163705e-09 -4.02486354e-10] [ 4.92779185e-09 2.93163705e-09 -4.02486354e-10] [ 4.02486354e-10 4.92779185e-09 -2.93163705e-09] [ 4.02486354e-10 -4.92779185e-09 2.93163705e-09] [-4.02486354e-10 -4.92779185e-09 -2.93163705e-09] [-4.02486354e-10 4.92779185e-09 2.93163705e-09] [-2.93163705e-09 4.02486354e-10 4.92779185e-09] [ 2.93163705e-09 4.02486354e-10 -4.92779185e-09] [-2.93163705e-09 -4.02486354e-10 -4.92779185e-09] [ 2.93163705e-09 -4.02486354e-10 4.92779185e-09] [-4.92779185e-09 2.93163705e-09 -4.02486354e-10] [ 4.92779185e-09 -2.93163705e-09 -4.02486354e-10] [ 4.92779185e-09 2.93163705e-09 4.02486354e-10] [-4.92779185e-09 -2.93163705e-09 4.02486354e-10] [-4.02486354e-10 -4.92779185e-09 2.93163705e-09] [-4.02486354e-10 4.92779185e-09 -2.93163705e-09] [ 4.02486354e-10 4.92779185e-09 2.93163705e-09] [ 4.02486354e-10 -4.92779185e-09 -2.93163705e-09] [ 2.93163705e-09 -4.02486354e-10 -4.92779185e-09] [-2.93163705e-09 -4.02486354e-10 4.92779185e-09] [ 2.93163705e-09 4.02486354e-10 4.92779185e-09] [-2.93163705e-09 4.02486354e-10 -4.92779185e-09]] stress = [-5.28513216e-12 -5.28513216e-12 -5.28513216e-12 0.00000000e+00 0.00000000e+00 -2.28271055e-31] energy per atom = -7.079951599871617 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0