element(s): ['F', 'Li', 'Rb'] AFLOW prototype label: A2BC_mC32_15_2ef_f_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9451', '1.9201527', '1.5904695', '123.1992', '0.86402556', '0.43363115', '0.045515606', '0.88948784', '0.58541531', '0.13144744', '0.052461046', '0.63917712', '0.44558091', '0.83898816', '0.93171042'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F', 'F', 'Li', 'Rb'] representative atom coordinates = [[0. 0.86402556 0.25 ] [0. 0.43363115 0.25 ] [0.54551561 0.38948784 0.58541531] [0.13144744 0.05246105 0.63917712] [0.94558091 0.33898816 0.93171042]] spacegroup = 15 cell = [[5.9451, 0, 0], [0, 11.4155, 0], [-5.1773735865202, 0, 7.912097256455]] ========================================= Step Time Energy fmax BFGS: 0 16:06:56 -161.597565 5.9048 BFGS: 1 16:06:56 -163.366848 2.8415 BFGS: 2 16:06:56 -163.966094 2.7101 BFGS: 3 16:06:56 -164.336357 2.6039 BFGS: 4 16:06:56 -164.646311 2.5031 BFGS: 5 16:06:56 -164.931387 2.4140 BFGS: 6 16:06:56 -165.204377 2.3341 BFGS: 7 16:06:56 -165.470641 2.2627 BFGS: 8 16:06:56 -165.732275 2.1959 BFGS: 9 16:06:56 -165.989921 2.1334 BFGS: 10 16:06:56 -166.243496 2.0755 BFGS: 11 16:06:56 -166.492491 2.0186 BFGS: 12 16:06:56 -166.736246 1.9629 BFGS: 13 16:06:57 -166.973947 1.9317 BFGS: 14 16:06:57 -167.204901 1.9009 BFGS: 15 16:06:57 -167.428536 1.8649 BFGS: 16 16:06:57 -167.644373 1.8243 BFGS: 17 16:06:57 -167.852064 1.7786 BFGS: 18 16:06:57 -168.051388 1.7276 BFGS: 19 16:06:57 -168.242292 1.6728 BFGS: 20 16:06:57 -168.424834 1.6132 BFGS: 21 16:06:57 -168.599083 1.5486 BFGS: 22 16:06:57 -168.765357 1.4805 BFGS: 23 16:06:57 -168.923818 1.4086 BFGS: 24 16:06:57 -169.074876 1.3320 BFGS: 25 16:06:57 -169.218835 1.2526 BFGS: 26 16:06:57 -169.356060 1.1886 BFGS: 27 16:06:57 -169.486746 1.2065 BFGS: 28 16:06:57 -169.611282 1.2219 BFGS: 29 16:06:57 -169.729944 1.2367 BFGS: 30 16:06:57 -169.842905 1.2478 BFGS: 31 16:06:57 -169.950297 1.2565 BFGS: 32 16:06:57 -170.052351 1.2622 BFGS: 33 16:06:57 -170.149248 1.2648 BFGS: 34 16:06:57 -170.241261 1.2635 BFGS: 35 16:06:57 -170.328536 1.2583 BFGS: 36 16:06:57 -170.411444 1.2481 BFGS: 37 16:06:57 -170.490446 1.2320 BFGS: 38 16:06:57 -170.560303 1.2114 BFGS: 39 16:06:57 -170.622027 1.1860 BFGS: 40 16:06:57 -170.677835 1.1560 BFGS: 41 16:06:57 -170.729441 1.1222 BFGS: 42 16:06:57 -170.778151 1.0848 BFGS: 43 16:06:57 -170.824933 1.0442 BFGS: 44 16:06:58 -170.870230 1.0013 BFGS: 45 16:06:58 -170.914449 0.9564 BFGS: 46 16:06:58 -170.957692 0.9101 BFGS: 47 16:06:58 -170.999962 0.8620 BFGS: 48 16:06:58 -171.041188 0.8129 BFGS: 49 16:06:58 -171.081298 0.7643 BFGS: 50 16:06:58 -171.119974 0.7146 BFGS: 51 16:06:58 -171.157177 0.6923 BFGS: 52 16:06:58 -171.192802 0.6686 BFGS: 53 16:06:58 -171.226683 0.6414 BFGS: 54 16:06:58 -171.258804 0.6116 BFGS: 55 16:06:58 -171.289116 0.5804 BFGS: 56 16:06:58 -171.317715 0.5483 BFGS: 57 16:06:58 -171.344659 0.5162 BFGS: 58 16:06:58 -171.370063 0.4853 BFGS: 59 16:06:58 -171.394042 0.4558 BFGS: 60 16:06:58 -171.416783 0.4285 BFGS: 61 16:06:58 -171.438398 0.4041 BFGS: 62 16:06:58 -171.459078 0.4081 BFGS: 63 16:06:58 -171.478974 0.4152 BFGS: 64 16:06:58 -171.498203 0.4235 BFGS: 65 16:06:58 -171.516937 0.4328 BFGS: 66 16:06:58 -171.535147 0.4428 BFGS: 67 16:06:58 -171.552969 0.4527 BFGS: 68 16:06:59 -171.570476 0.4621 BFGS: 69 16:06:59 -171.587689 0.4709 BFGS: 70 16:06:59 -171.604651 0.4795 BFGS: 71 16:06:59 -171.621482 0.4861 BFGS: 72 16:06:59 -171.637828 0.4910 BFGS: 73 16:06:59 -171.653902 0.4958 BFGS: 74 16:06:59 -171.669734 0.4977 BFGS: 75 16:06:59 -171.685320 0.4978 BFGS: 76 16:06:59 -171.700627 0.4959 BFGS: 77 16:06:59 -171.715616 0.4920 BFGS: 78 16:06:59 -171.730274 0.4869 BFGS: 79 16:06:59 -171.744507 0.4786 BFGS: 80 16:06:59 -171.758317 0.4679 BFGS: 81 16:06:59 -171.771571 0.4547 BFGS: 82 16:06:59 -171.784284 0.4389 BFGS: 83 16:06:59 -171.796463 0.4199 BFGS: 84 16:06:59 -171.807862 0.3982 BFGS: 85 16:06:59 -171.818544 0.3727 BFGS: 86 16:06:59 -171.828464 0.3432 BFGS: 87 16:07:00 -171.837413 0.3090 BFGS: 88 16:07:00 -171.845413 0.2684 BFGS: 89 16:07:00 -171.852366 0.2186 BFGS: 90 16:07:00 -171.858020 0.1588 BFGS: 91 16:07:00 -171.862083 0.1211 BFGS: 92 16:07:00 -171.866211 0.0893 BFGS: 93 16:07:00 -171.871558 0.0651 BFGS: 94 16:07:00 -171.875122 0.0731 BFGS: 95 16:07:00 -171.877731 0.0776 BFGS: 96 16:07:00 -171.879513 0.0769 BFGS: 97 16:07:00 -171.880529 0.0702 BFGS: 98 16:07:00 -171.880910 0.0621 BFGS: 99 16:07:01 -171.881628 0.0399 BFGS: 100 16:07:01 -171.881878 0.0299 BFGS: 101 16:07:01 -171.882000 0.0266 BFGS: 102 16:07:01 -171.882075 0.0253 BFGS: 103 16:07:01 -171.882170 0.0232 BFGS: 104 16:07:01 -171.882254 0.0207 BFGS: 105 16:07:01 -171.882321 0.0190 BFGS: 106 16:07:02 -171.882376 0.0154 BFGS: 107 16:07:02 -171.882435 0.0111 BFGS: 108 16:07:02 -171.882489 0.0087 BFGS: 109 16:07:02 -171.882519 0.0063 BFGS: 110 16:07:02 -171.882532 0.0041 BFGS: 111 16:07:03 -171.882541 0.0036 BFGS: 112 16:07:03 -171.882548 0.0026 BFGS: 113 16:07:03 -171.882551 0.0015 BFGS: 114 16:07:03 -171.882552 0.0009 BFGS: 115 16:07:03 -171.882553 0.0007 BFGS: 116 16:07:03 -171.882553 0.0006 BFGS: 117 16:07:03 -171.882554 0.0003 BFGS: 118 16:07:03 -171.882554 0.0002 BFGS: 119 16:07:03 -171.882554 0.0001 BFGS: 120 16:07:03 -171.882554 0.0001 BFGS: 121 16:07:03 -171.882554 0.0001 BFGS: 122 16:07:03 -171.882554 0.0001 BFGS: 123 16:07:04 -171.882554 0.0001 BFGS: 124 16:07:04 -171.882554 0.0000 BFGS: 125 16:07:04 -171.882554 0.0000 BFGS: 126 16:07:04 -171.882554 0.0000 BFGS: 127 16:07:04 -171.882554 0.0000 BFGS: 128 16:07:04 -171.882554 0.0000 BFGS: 129 16:07:04 -171.882554 0.0000 BFGS: 130 16:07:04 -171.882554 0.0000 BFGS: 131 16:07:04 -171.882554 0.0000 BFGS: 132 16:07:04 -171.882554 0.0000 Minimization converged after 132 steps. Maximum force component: 4.083204511708007e-09 eV/Angstrom Maximum stress component: 8.568402590947233e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[1.21353088e-16 8.44756938e-01 2.50000000e-01] [5.00000000e-01 3.44756938e-01 2.50000000e-01] [1.13212146e-15 1.55243062e-01 7.50000000e-01] [5.00000000e-01 6.55243062e-01 7.50000000e-01] [1.21328939e-16 4.76876791e-01 2.50000000e-01] [5.00000000e-01 9.76876791e-01 2.50000000e-01] [1.13214561e-15 5.23123209e-01 7.50000000e-01] [5.00000000e-01 2.31232086e-02 7.50000000e-01] [5.85256755e-01 4.03606640e-01 5.85009883e-01] [4.14743245e-01 4.03606640e-01 9.14990117e-01] [8.52567553e-02 9.03606640e-01 5.85009883e-01] [9.14743245e-01 9.03606640e-01 9.14990117e-01] [4.14743245e-01 5.96393360e-01 4.14990117e-01] [5.85256755e-01 5.96393360e-01 8.50098830e-02] [9.14743245e-01 9.63933597e-02 4.14990117e-01] [8.52567553e-02 9.63933597e-02 8.50098830e-02] [1.05950644e-01 4.74296972e-02 6.48440454e-01] [8.94049356e-01 4.74296972e-02 8.51559546e-01] [6.05950644e-01 5.47429697e-01 6.48440454e-01] [3.94049356e-01 5.47429697e-01 8.51559546e-01] [8.94049356e-01 9.52570303e-01 3.51559546e-01] [1.05950644e-01 9.52570303e-01 1.48440454e-01] [3.94049356e-01 4.52570303e-01 3.51559546e-01] [6.05950644e-01 4.52570303e-01 1.48440454e-01] [9.39377142e-01 3.51309089e-01 9.44398357e-01] [6.06228583e-02 3.51309089e-01 5.55601643e-01] [4.39377142e-01 8.51309089e-01 9.44398357e-01] [5.60622858e-01 8.51309089e-01 5.55601643e-01] [6.06228583e-02 6.48690911e-01 5.56016435e-02] [9.39377142e-01 6.48690911e-01 4.44398357e-01] [5.60622858e-01 1.48690911e-01 5.56016435e-02] [4.39377142e-01 1.48690911e-01 4.44398357e-01]] cellpar = Cell([[5.491729572910152, -9.416586216261471e-20, -0.016094714492279807], [-3.604895747098802e-19, 12.517904403016493, -1.1801746865513081e-18], [-4.809218566777663, -5.627954802013075e-19, 7.416855592259064]]) forces = [[ 4.18682310e-29 -1.44918916e-09 1.38087552e-28] [ 4.08188287e-29 -1.44918916e-09 1.38455612e-28] [-3.92279000e-29 1.44918916e-09 -1.38825259e-28] [-4.03790335e-29 1.44918916e-09 -1.38091917e-28] [ 1.29066845e-29 -4.48181181e-10 4.22540441e-29] [ 1.29066845e-29 -4.48181181e-10 4.22540441e-29] [-1.31922673e-29 4.48181181e-10 -4.22303956e-29] [-1.29066845e-29 4.48181181e-10 -4.22540441e-29] [-1.87588951e-10 -1.96155033e-09 -1.05820208e-09] [ 1.87588951e-10 -1.96155033e-09 1.05820208e-09] [-1.87588951e-10 -1.96155033e-09 -1.05820208e-09] [ 1.87588951e-10 -1.96155033e-09 1.05820208e-09] [ 1.87588951e-10 1.96155033e-09 1.05820208e-09] [-1.87588951e-10 1.96155033e-09 -1.05820208e-09] [ 1.87588951e-10 1.96155033e-09 1.05820208e-09] [-1.87588951e-10 1.96155033e-09 -1.05820208e-09] [ 2.47013699e-09 1.32050363e-09 -1.68651207e-09] [-2.47013699e-09 1.32050363e-09 1.68651207e-09] [ 2.47013699e-09 1.32050363e-09 -1.68651207e-09] [-2.47013699e-09 1.32050363e-09 1.68651207e-09] [-2.47013699e-09 -1.32050363e-09 1.68651207e-09] [ 2.47013699e-09 -1.32050363e-09 -1.68651207e-09] [-2.47013699e-09 -1.32050363e-09 1.68651207e-09] [ 2.47013699e-09 -1.32050363e-09 -1.68651207e-09] [-4.08320451e-09 1.99599900e-09 -4.02129930e-09] [ 4.08320451e-09 1.99599900e-09 4.02129930e-09] [-4.08320451e-09 1.99599900e-09 -4.02129930e-09] [ 4.08320451e-09 1.99599900e-09 4.02129930e-09] [ 4.08320451e-09 -1.99599900e-09 4.02129930e-09] [-4.08320451e-09 -1.99599900e-09 -4.02129930e-09] [ 4.08320451e-09 -1.99599900e-09 4.02129930e-09] [-4.08320451e-09 -1.99599900e-09 -4.02129930e-09]] stress = [ 1.95422158e-11 -8.56840259e-11 7.03139856e-11 1.90275638e-26 -3.15902869e-11 1.05677615e-29] energy per atom = -5.371329800769712 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0