element(s): ['Cr'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.487', '0.54017355', '0.40330575', '0.47422541', '0.13511037', '0.75753757', '0.046196819', '0.19868096', '0.25283166'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Cr', 'Cr'] representative atom coordinates = [[0.40330575 0.40330575 0. ] [0.47422541 0.13511037 0. ] [0.75753757 0.04619682 0. ] [0.19868096 0.19868096 0.25283166]] spacegroup = 136 cell = [[10.487, 0, 0], [0, 10.487, 0], [0, 0, 5.6648]] ========================================= Step Time Energy fmax BFGS: 0 09:51:59 -226.748504 11.322385 BFGS: 1 09:51:59 -228.679321 11.363133 BFGS: 2 09:51:59 -230.594845 11.397999 BFGS: 3 09:51:59 -232.500883 11.426073 BFGS: 4 09:51:59 -234.398931 11.448202 BFGS: 5 09:52:00 -236.288632 11.465257 BFGS: 6 09:52:00 -238.167565 11.477430 BFGS: 7 09:52:00 -240.043254 11.485049 BFGS: 8 09:52:01 -241.914646 11.494110 BFGS: 9 09:52:01 -243.779454 11.489600 BFGS: 10 09:52:02 -245.636562 11.478289 BFGS: 11 09:52:02 -247.483976 11.460301 BFGS: 12 09:52:02 -249.320170 11.434818 BFGS: 13 09:52:02 -251.143338 11.403213 BFGS: 14 09:52:02 -252.952298 11.368210 BFGS: 15 09:52:02 -254.745419 11.327228 BFGS: 16 09:52:02 -256.521533 11.278145 BFGS: 17 09:52:02 -258.278118 11.225067 BFGS: 18 09:52:02 -260.014746 11.169922 BFGS: 19 09:52:03 -261.732493 11.118522 BFGS: 20 09:52:03 -263.431139 11.066345 BFGS: 21 09:52:04 -265.109553 11.012080 BFGS: 22 09:52:04 -266.767279 10.943417 BFGS: 23 09:52:04 -268.407967 10.873874 BFGS: 24 09:52:04 -270.031582 10.803530 BFGS: 25 09:52:05 -271.636597 10.717413 BFGS: 26 09:52:05 -273.226649 10.627817 BFGS: 27 09:52:05 -274.802295 10.530361 BFGS: 28 09:52:05 -276.360452 10.426169 BFGS: 29 09:52:05 -277.900313 10.320037 BFGS: 30 09:52:06 -279.421960 10.215067 BFGS: 31 09:52:06 -280.926656 10.098582 BFGS: 32 09:52:06 -282.413301 9.970495 BFGS: 33 09:52:06 -283.879734 9.836381 BFGS: 34 09:52:06 -285.326642 9.697692 BFGS: 35 09:52:06 -286.754161 9.553182 BFGS: 36 09:52:06 -288.161177 9.400159 BFGS: 37 09:52:06 -289.547836 9.240992 BFGS: 38 09:52:06 -290.911812 9.077219 BFGS: 39 09:52:06 -292.254910 8.903080 BFGS: 40 09:52:06 -293.573588 8.729071 BFGS: 41 09:52:06 -294.869644 8.554435 BFGS: 42 09:52:06 -296.137927 8.367035 BFGS: 43 09:52:06 -297.383021 8.173316 BFGS: 44 09:52:06 -298.594907 7.969441 BFGS: 45 09:52:06 -299.785742 7.759594 BFGS: 46 09:52:07 -300.932798 7.530882 BFGS: 47 09:52:07 -302.060909 7.302418 BFGS: 48 09:52:07 -303.142467 7.052348 BFGS: 49 09:52:07 -304.195266 6.796442 BFGS: 50 09:52:07 -305.204643 6.526515 BFGS: 51 09:52:07 -306.176200 6.242658 BFGS: 52 09:52:07 -307.102433 5.940936 BFGS: 53 09:52:08 -307.985637 5.627342 BFGS: 54 09:52:08 -308.818814 5.292352 BFGS: 55 09:52:08 -309.604342 4.942380 BFGS: 56 09:52:08 -310.332093 4.571331 BFGS: 57 09:52:08 -311.010550 4.189160 BFGS: 58 09:52:08 -311.620523 3.779382 BFGS: 59 09:52:08 -312.181046 3.359760 BFGS: 60 09:52:08 -312.669851 2.932868 BFGS: 61 09:52:08 -313.095389 2.472842 BFGS: 62 09:52:08 -313.449942 2.004549 BFGS: 63 09:52:08 -313.732670 1.498661 BFGS: 64 09:52:08 -313.941280 0.969305 BFGS: 65 09:52:08 -314.072748 0.436251 BFGS: 66 09:52:08 -314.124749 0.730751 BFGS: 67 09:52:09 -314.145042 0.419512 BFGS: 68 09:52:09 -314.171500 0.394726 BFGS: 69 09:52:09 -314.305036 0.567978 BFGS: 70 09:52:09 -314.341452 0.650528 BFGS: 71 09:52:09 -314.353355 0.560654 BFGS: 72 09:52:09 -314.378040 0.215352 BFGS: 73 09:52:09 -314.384658 0.094864 BFGS: 74 09:52:09 -314.385588 0.032594 BFGS: 75 09:52:09 -314.385740 0.022218 BFGS: 76 09:52:09 -314.385770 0.017724 BFGS: 77 09:52:09 -314.385781 0.013530 BFGS: 78 09:52:09 -314.385792 0.007205 BFGS: 79 09:52:09 -314.385800 0.004201 BFGS: 80 09:52:09 -314.385801 0.001134 BFGS: 81 09:52:09 -314.385801 0.000144 BFGS: 82 09:52:09 -314.385801 0.000024 BFGS: 83 09:52:09 -314.385801 0.000001 BFGS: 84 09:52:09 -314.385801 0.000000 BFGS: 85 09:52:09 -314.385801 0.000000 BFGS: 86 09:52:09 -314.385801 0.000000 Minimization converged after 86 steps. Maximum force component: 1.5017003940487625e-09 eV/Angstrom Maximum stress component: 1.156138910510028e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[4.02257307e-01 4.02257307e-01 0.00000000e+00] [5.97742693e-01 5.97742693e-01 9.79905164e-33] [9.77426935e-02 9.02257307e-01 5.00000000e-01] [9.02257307e-01 9.77426935e-02 5.00000000e-01] [4.81628269e-01 1.36678240e-01 0.00000000e+00] [5.18371731e-01 8.63321760e-01 6.12440727e-33] [3.63321760e-01 9.81628269e-01 5.00000000e-01] [6.36678240e-01 1.83717305e-02 5.00000000e-01] [1.83717305e-02 6.36678240e-01 5.00000000e-01] [9.81628269e-01 3.63321760e-01 5.00000000e-01] [1.36678240e-01 4.81628269e-01 8.57417018e-33] [8.63321760e-01 5.18371731e-01 0.00000000e+00] [7.60010170e-01 3.84809305e-02 2.83253836e-33] [2.39989830e-01 9.61519069e-01 6.12440727e-33] [4.61519069e-01 2.60010170e-01 5.00000000e-01] [5.38480931e-01 7.39989830e-01 5.00000000e-01] [7.39989830e-01 5.38480931e-01 5.00000000e-01] [2.60010170e-01 4.61519069e-01 5.00000000e-01] [3.84809305e-02 7.60010170e-01 9.79905164e-33] [9.61519069e-01 2.39989830e-01 2.14354255e-33] [2.09775521e-01 2.09775521e-01 2.51105024e-01] [7.90224479e-01 7.90224479e-01 2.51105024e-01] [2.90224479e-01 7.09775521e-01 7.51105024e-01] [7.09775521e-01 2.90224479e-01 7.51105024e-01] [2.90224479e-01 7.09775521e-01 2.48894976e-01] [7.09775521e-01 2.90224479e-01 2.48894976e-01] [2.09775521e-01 2.09775521e-01 7.48894976e-01] [7.90224479e-01 7.90224479e-01 7.48894976e-01]] cellpar = Cell([[9.25524713530138, -1.4104170204735339e-35, -1.2691465090263866e-32], [-1.130551105549999e-35, 9.255247135301348, -4.539878298238935e-17], [7.434625464416699e-32, -2.443916632584198e-17, 5.031487575572374]]) forces = [[ 1.17622807e-09 1.17622807e-09 -5.76962688e-27] [-1.17622807e-09 -1.17622807e-09 5.76950285e-27] [-1.17622807e-09 1.17622807e-09 -5.76950285e-27] [ 1.17622807e-09 -1.17622807e-09 5.76962688e-27] [ 2.33557453e-10 -1.50170039e-09 7.36613181e-27] [-2.33557453e-10 1.50170039e-09 -7.36613181e-27] [ 1.50170039e-09 2.33557453e-10 -1.14564463e-27] [-1.50170039e-09 -2.33557453e-10 1.14564463e-27] [-2.33557453e-10 -1.50170039e-09 7.36613181e-27] [ 2.33557453e-10 1.50170039e-09 -7.36613181e-27] [-1.50170039e-09 2.33557453e-10 -1.14564463e-27] [ 1.50170039e-09 -2.33557453e-10 1.14564463e-27] [-6.47179584e-10 6.02685252e-10 -2.95628810e-27] [ 6.47179584e-10 -6.02685252e-10 2.95628810e-27] [-6.02685252e-10 -6.47179584e-10 3.17454143e-27] [ 6.02685252e-10 6.47179584e-10 -3.17454143e-27] [ 6.47179584e-10 6.02685252e-10 -2.95628810e-27] [-6.47179584e-10 -6.02685252e-10 2.95628810e-27] [ 6.02685252e-10 -6.47179584e-10 3.17454143e-27] [-6.02685252e-10 6.47179584e-10 -3.17454143e-27] [ 6.90804115e-10 6.90804115e-10 6.23007232e-10] [-6.90804115e-10 -6.90804115e-10 6.23007232e-10] [-6.90804115e-10 6.90804115e-10 6.23007232e-10] [ 6.90804115e-10 -6.90804115e-10 6.23007232e-10] [-6.90804115e-10 6.90804115e-10 -6.23007232e-10] [ 6.90804115e-10 -6.90804115e-10 -6.23007232e-10] [ 6.90804115e-10 6.90804115e-10 -6.23007232e-10] [-6.90804115e-10 -6.90804115e-10 -6.23007232e-10]] stress = [ 1.15613891e-10 1.15613891e-10 1.06447038e-10 2.15617531e-26 -1.05875635e-33 -1.07287079e-49] energy per atom = -11.22806433713382 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0