element(s): ['C', 'Ti'] AFLOW prototype label: A5B8_hR13_166_abd_ch Parameter names: ['a', 'c/a', 'x3', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2276867', '2.422663', '0.24443192', '0.24984004', '0.76168252'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.5 0. 0.5 ] [0. 0. 0.24443192] [0.82938584 0.17061416 0.4204542 ]] spacegroup = 166 cell = [[6.2277, 0, 0], [-3.11385, 5.3933464071483, 0], [0, 0, 15.0876]] ========================================= Step Time Energy fmax BFGS: 0 16:39:58 -430.209949 46.061553 BFGS: 1 16:39:58 -466.860042 30.772804 BFGS: 2 16:39:58 -482.828424 23.468076 BFGS: 3 16:39:59 -490.668743 19.291068 BFGS: 4 16:39:59 -495.733789 16.836232 BFGS: 5 16:39:59 -499.512082 14.779556 BFGS: 6 16:40:00 -502.751540 13.021364 BFGS: 7 16:40:00 -505.350912 11.993398 BFGS: 8 16:40:00 -507.548939 11.238862 BFGS: 9 16:40:01 -509.453356 10.534761 BFGS: 10 16:40:02 -511.134296 9.873968 BFGS: 11 16:40:03 -512.633706 9.246286 BFGS: 12 16:40:03 -513.982218 8.678246 BFGS: 13 16:40:04 -515.193396 8.108343 BFGS: 14 16:40:05 -516.291843 7.567550 BFGS: 15 16:40:05 -517.288850 7.039893 BFGS: 16 16:40:05 -518.193505 6.537590 BFGS: 17 16:40:06 -519.012931 6.047759 BFGS: 18 16:40:06 -519.753523 5.574367 BFGS: 19 16:40:07 -520.420089 5.120938 BFGS: 20 16:40:08 -521.017027 4.683317 BFGS: 21 16:40:08 -521.548479 4.256461 BFGS: 22 16:40:09 -522.018652 3.847826 BFGS: 23 16:40:09 -522.430910 3.456245 BFGS: 24 16:40:10 -522.788368 3.073587 BFGS: 25 16:40:10 -523.094435 2.701808 BFGS: 26 16:40:11 -523.352433 2.346379 BFGS: 27 16:40:11 -523.565236 2.004561 BFGS: 28 16:40:12 -523.735827 1.673599 BFGS: 29 16:40:13 -523.867356 1.356867 BFGS: 30 16:40:13 -523.963083 1.055163 BFGS: 31 16:40:14 -524.026643 0.770160 BFGS: 32 16:40:14 -524.062446 0.505325 BFGS: 33 16:40:15 -524.076939 0.299994 BFGS: 34 16:40:15 -524.081482 0.345556 BFGS: 35 16:40:16 -524.096036 0.416999 BFGS: 36 16:40:16 -524.112348 0.450432 BFGS: 37 16:40:16 -524.130314 0.455637 BFGS: 38 16:40:17 -524.149264 0.437966 BFGS: 39 16:40:17 -524.168301 0.400383 BFGS: 40 16:40:18 -524.186355 0.344553 BFGS: 41 16:40:18 -524.202210 0.271077 BFGS: 42 16:40:19 -524.214484 0.178942 BFGS: 43 16:40:20 -524.221430 0.077096 BFGS: 44 16:40:20 -524.222174 0.034145 BFGS: 45 16:40:21 -524.222252 0.021369 BFGS: 46 16:40:22 -524.222294 0.007326 BFGS: 47 16:40:22 -524.222297 0.005541 BFGS: 48 16:40:23 -524.222301 0.001195 BFGS: 49 16:40:24 -524.222301 0.000225 BFGS: 50 16:40:24 -524.222301 0.000036 BFGS: 51 16:40:25 -524.222301 0.000005 BFGS: 52 16:40:25 -524.222301 0.000000 BFGS: 53 16:40:26 -524.222301 0.000000 BFGS: 54 16:40:26 -524.222301 0.000000 Minimization converged after 54 steps. Maximum force component: 5.7824933674058705e-09 eV/Angstrom Maximum stress component: 1.6158750858976435e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[5.17861163e-33 2.56790659e-34 3.76626300e-33] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [1.21642726e-17 0.00000000e+00 2.54639770e-01] [3.42716769e-17 8.23401978e-17 7.45360230e-01] [6.66666667e-01 3.33333333e-01 5.87973103e-01] [6.66666667e-01 3.33333333e-01 7.86935634e-02] [3.33333333e-01 6.66666667e-01 9.21306437e-01] [3.33333333e-01 6.66666667e-01 4.12026897e-01] [8.36407597e-01 1.63592403e-01 4.13513669e-01] [8.36407597e-01 6.72815195e-01 4.13513669e-01] [3.27184805e-01 1.63592403e-01 4.13513669e-01] [1.63592403e-01 8.36407597e-01 5.86486331e-01] [6.72815195e-01 8.36407597e-01 5.86486331e-01] [1.63592403e-01 3.27184805e-01 5.86486331e-01] [5.03074264e-01 4.96925736e-01 7.46847002e-01] [5.03074264e-01 6.14852817e-03 7.46847002e-01] [9.93851472e-01 4.96925736e-01 7.46847002e-01] [8.30259069e-01 1.69740931e-01 9.19819664e-01] [3.39481862e-01 1.69740931e-01 9.19819664e-01] [8.30259069e-01 6.60518138e-01 9.19819664e-01] [1.69740931e-01 8.30259069e-01 8.01803356e-02] [1.69740931e-01 3.39481862e-01 8.01803356e-02] [6.60518138e-01 8.30259069e-01 8.01803356e-02] [4.96925736e-01 5.03074264e-01 2.53152998e-01] [6.14852817e-03 5.03074264e-01 2.53152998e-01] [4.96925736e-01 9.93851472e-01 2.53152998e-01]] cellpar = Cell([[6.361703449043307, 1.0002342536454837e-17, 2.03229657481833e-16], [-3.1808517245216525, 5.509396798214586, 3.966748248634815e-16], [2.8511155606927254e-17, 1.3654812542525953e-15, 15.900627700749832]]) forces = [[ 2.23044406e-30 -4.82905305e-31 -2.78741857e-30] [ 8.36416524e-31 1.44871592e-30 2.78741857e-30] [ 3.34566609e-30 -1.93162122e-30 -2.78741857e-30] [ 2.23044406e-30 1.20036773e-45 1.39370928e-29] [ 2.09104131e-30 2.41452653e-31 5.44417689e-30] [ 2.23044406e-30 1.20036773e-45 1.39370928e-29] [ 9.75819278e-31 2.41452653e-31 -6.96854642e-31] [-1.24951867e-48 -5.98430432e-47 -6.96854642e-31] [ 1.67283305e-30 -1.93162122e-30 3.22295272e-30] [ 9.75819278e-31 -2.65597918e-30 -4.87798250e-30] [ 1.95163856e-30 4.82905305e-31 -1.39370928e-30] [ 5.57611016e-31 -1.93162122e-30 2.43899125e-30] [ 1.11522203e-30 -1.17932652e-46 -1.39370928e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.67283305e-30 -1.93162122e-30 2.78741857e-30] [-1.16125144e-27 -5.56423776e-26 -6.47939126e-10] [ 1.16194846e-27 5.56433434e-26 6.47939126e-10] [-1.16112947e-27 -5.56418343e-26 -6.47939126e-10] [ 1.16159995e-27 5.56431020e-26 6.47939126e-10] [-1.16076353e-27 -5.56422569e-26 -6.47939126e-10] [ 1.16222726e-27 5.56426191e-26 6.47939126e-10] [-5.00778615e-09 2.89124668e-09 -3.86527448e-09] [-7.45326435e-25 -5.78249337e-09 -3.86527448e-09] [ 5.00778615e-09 2.89124668e-09 -3.86527448e-09] [ 5.00778615e-09 -2.89124668e-09 3.86527448e-09] [-5.00778615e-09 -2.89124668e-09 3.86527448e-09] [ 9.14722328e-25 5.78249337e-09 3.86527448e-09] [-5.00778615e-09 2.89124668e-09 -3.86527448e-09] [-8.75417158e-26 -5.78249337e-09 -3.86527448e-09] [ 5.00778615e-09 2.89124668e-09 -3.86527448e-09] [ 5.00778615e-09 -2.89124668e-09 3.86527448e-09] [-5.00778615e-09 -2.89124668e-09 3.86527448e-09] [ 1.74190294e-24 5.78249337e-09 3.86527448e-09] [-5.00778615e-09 2.89124668e-09 -3.86527448e-09] [-2.39968766e-24 -5.78249337e-09 -3.86527448e-09] [ 5.00778615e-09 2.89124668e-09 -3.86527448e-09] [ 5.00778615e-09 -2.89124668e-09 3.86527448e-09] [-5.00778615e-09 -2.89124668e-09 3.86527448e-09] [ 2.39968766e-24 5.78249337e-09 3.86527448e-09]] stress = [-1.61587509e-11 -1.61587509e-11 3.07472294e-12 3.35672134e-27 7.09189463e-28 5.04291118e-27] energy per atom = -13.441597471946446 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0