element(s): ['Ce', 'Si'] AFLOW prototype label: A5B3_tI32_140_cl_ah Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9274', '1.771842', '0.38714745', '0.17929425', '0.14560079'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.17929425 0.67929425 0.14560079] [0. 0. 0.25 ] [0.38714745 0.88714745 0. ]] spacegroup = 140 cell = [[7.9274, 0, 0], [0, 7.9274, 0], [0, 0, 14.0461]] ========================================= Step Time Energy fmax BFGS: 0 16:38:00 -520.496604 61.176660 BFGS: 1 16:38:00 -554.573624 47.148178 BFGS: 2 16:38:00 -569.120509 42.786157 BFGS: 3 16:38:00 -578.712136 39.169346 BFGS: 4 16:38:01 -585.852659 36.227684 BFGS: 5 16:38:01 -591.543049 33.721297 BFGS: 6 16:38:01 -596.277298 31.513481 BFGS: 7 16:38:02 -600.336286 29.530229 BFGS: 8 16:38:02 -603.884433 27.724040 BFGS: 9 16:38:03 -607.025542 26.063724 BFGS: 10 16:38:03 -609.829578 24.532005 BFGS: 11 16:38:03 -612.344265 23.115739 BFGS: 12 16:38:03 -614.610378 21.805318 BFGS: 13 16:38:03 -616.654829 20.564912 BFGS: 14 16:38:04 -618.509520 19.409021 BFGS: 15 16:38:04 -620.189481 18.320363 BFGS: 16 16:38:04 -621.713844 17.299279 BFGS: 17 16:38:04 -623.097298 16.341364 BFGS: 18 16:38:05 -624.353498 15.442432 BFGS: 19 16:38:05 -625.494907 14.598588 BFGS: 20 16:38:06 -626.532825 13.806240 BFGS: 21 16:38:06 -627.477669 13.073320 BFGS: 22 16:38:06 -628.337522 12.375606 BFGS: 23 16:38:07 -629.122785 11.736190 BFGS: 24 16:38:07 -629.839446 11.120792 BFGS: 25 16:38:08 -630.496006 10.542262 BFGS: 26 16:38:09 -631.098301 9.998484 BFGS: 27 16:38:10 -631.651865 9.487411 BFGS: 28 16:38:10 -632.161812 9.007094 BFGS: 29 16:38:10 -632.632822 8.559521 BFGS: 30 16:38:10 -633.069176 8.135632 BFGS: 31 16:38:11 -633.474801 7.737231 BFGS: 32 16:38:11 -633.853301 7.373527 BFGS: 33 16:38:11 -634.207791 7.021654 BFGS: 34 16:38:12 -634.541299 6.690857 BFGS: 35 16:38:12 -634.856313 6.379835 BFGS: 36 16:38:13 -635.155147 6.087345 BFGS: 37 16:38:13 -635.439909 5.812205 BFGS: 38 16:38:14 -635.712509 5.553291 BFGS: 39 16:38:14 -635.974667 5.309532 BFGS: 40 16:38:15 -636.228099 5.089238 BFGS: 41 16:38:15 -636.474050 4.872734 BFGS: 42 16:38:16 -636.713847 4.672344 BFGS: 43 16:38:16 -636.948637 4.479280 BFGS: 44 16:38:16 -637.179279 4.296711 BFGS: 45 16:38:17 -637.406591 4.123838 BFGS: 46 16:38:17 -637.631431 3.966177 BFGS: 47 16:38:18 -637.854240 3.810290 BFGS: 48 16:38:18 -638.075697 3.661928 BFGS: 49 16:38:19 -638.296337 3.526726 BFGS: 50 16:38:19 -638.516266 3.391189 BFGS: 51 16:38:19 -638.736041 3.261299 BFGS: 52 16:38:20 -638.955801 3.136444 BFGS: 53 16:38:21 -639.175659 3.016068 BFGS: 54 16:38:21 -639.395676 2.899659 BFGS: 55 16:38:21 -639.615862 2.786750 BFGS: 56 16:38:21 -639.836173 2.676920 BFGS: 57 16:38:22 -640.056516 2.569785 BFGS: 58 16:38:22 -640.276753 2.464992 BFGS: 59 16:38:22 -640.496699 2.362205 BFGS: 60 16:38:22 -640.716131 2.261094 BFGS: 61 16:38:22 -640.934795 2.293904 BFGS: 62 16:38:22 -641.152416 2.372928 BFGS: 63 16:38:23 -641.368713 2.448309 BFGS: 64 16:38:23 -641.583544 2.519699 BFGS: 65 16:38:23 -641.796531 2.587862 BFGS: 66 16:38:23 -642.007534 2.651917 BFGS: 67 16:38:23 -642.216325 2.711974 BFGS: 68 16:38:23 -642.422738 2.768119 BFGS: 69 16:38:23 -642.626652 2.820451 BFGS: 70 16:38:24 -642.827983 2.869077 BFGS: 71 16:38:24 -643.026676 2.914120 BFGS: 72 16:38:24 -643.222693 2.955713 BFGS: 73 16:38:25 -643.416011 2.993988 BFGS: 74 16:38:25 -643.606608 3.029081 BFGS: 75 16:38:26 -643.795071 3.059599 BFGS: 76 16:38:26 -643.980523 3.089848 BFGS: 77 16:38:26 -644.163298 3.123843 BFGS: 78 16:38:27 -644.343689 3.147188 BFGS: 79 16:38:27 -644.521185 3.168080 BFGS: 80 16:38:28 -644.695780 3.186504 BFGS: 81 16:38:28 -644.867506 3.201431 BFGS: 82 16:38:28 -645.036515 3.216142 BFGS: 83 16:38:28 -645.202642 3.227977 BFGS: 84 16:38:28 -645.365786 3.237232 BFGS: 85 16:38:28 -645.525879 3.244063 BFGS: 86 16:38:29 -645.682869 3.248553 BFGS: 87 16:38:29 -645.836711 3.250747 BFGS: 88 16:38:29 -645.987363 3.250672 BFGS: 89 16:38:29 -646.134785 3.248337 BFGS: 90 16:38:30 -646.278938 3.243744 BFGS: 91 16:38:30 -646.419786 3.236887 BFGS: 92 16:38:30 -646.557289 3.227753 BFGS: 93 16:38:31 -646.691412 3.216325 BFGS: 94 16:38:31 -646.822118 3.202577 BFGS: 95 16:38:31 -646.949369 3.186481 BFGS: 96 16:38:32 -647.073130 3.168001 BFGS: 97 16:38:33 -647.193366 3.147098 BFGS: 98 16:38:33 -647.310040 3.123725 BFGS: 99 16:38:33 -647.423117 3.097829 BFGS: 100 16:38:34 -647.532735 3.068553 BFGS: 101 16:38:34 -647.638630 3.038070 BFGS: 102 16:38:34 -647.740849 3.004670 BFGS: 103 16:38:35 -647.839940 2.967365 BFGS: 104 16:38:35 -647.935004 2.929060 BFGS: 105 16:38:36 -648.026302 2.887454 BFGS: 106 16:38:36 -648.113804 2.842508 BFGS: 107 16:38:37 -648.197483 2.794140 BFGS: 108 16:38:38 -648.277639 2.740286 BFGS: 109 16:38:38 -648.353768 2.686107 BFGS: 110 16:38:39 -648.426094 2.627471 BFGS: 111 16:38:39 -648.494604 2.564388 BFGS: 112 16:38:39 -648.559316 2.496677 BFGS: 113 16:38:40 -648.620282 2.424013 BFGS: 114 16:38:40 -648.677590 2.398619 BFGS: 115 16:38:40 -648.731550 2.444693 BFGS: 116 16:38:40 -648.782241 2.477955 BFGS: 117 16:38:41 -648.829815 2.513362 BFGS: 118 16:38:41 -648.874858 2.541497 BFGS: 119 16:38:41 -648.918085 2.560088 BFGS: 120 16:38:42 -648.961153 2.559402 BFGS: 121 16:38:42 -649.004550 2.549167 BFGS: 122 16:38:42 -649.052348 2.508923 BFGS: 123 16:38:42 -649.112444 2.410447 BFGS: 124 16:38:42 -649.198913 2.178239 BFGS: 125 16:38:42 -649.323764 1.690138 BFGS: 126 16:38:42 -649.409583 1.351588 BFGS: 127 16:38:42 -649.470107 1.140140 BFGS: 128 16:38:42 -649.520221 0.960295 BFGS: 129 16:38:42 -649.562422 0.799373 BFGS: 130 16:38:42 -649.597635 0.654802 BFGS: 131 16:38:42 -649.626051 0.509564 BFGS: 132 16:38:42 -649.647732 0.367465 BFGS: 133 16:38:42 -649.662746 0.230595 BFGS: 134 16:38:42 -649.671068 0.095501 BFGS: 135 16:38:42 -649.672947 0.004394 BFGS: 136 16:38:42 -649.672948 0.002159 BFGS: 137 16:38:42 -649.672949 0.000283 BFGS: 138 16:38:42 -649.672949 0.000166 BFGS: 139 16:38:42 -649.672949 0.000014 BFGS: 140 16:38:43 -649.672949 0.000007 BFGS: 141 16:38:43 -649.672949 0.000001 BFGS: 142 16:38:43 -649.672949 0.000000 BFGS: 143 16:38:43 -649.672949 0.000000 BFGS: 144 16:38:43 -649.672949 0.000000 Minimization converged after 144 steps. Maximum force component: 4.773056487900337e-09 eV/Angstrom Maximum stress component: 1.361861635365531e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.60705362e-33] [1.72679168e-01 6.72679168e-01 1.49326765e-01] [8.27320832e-01 3.27320832e-01 1.49326765e-01] [3.27320832e-01 1.72679168e-01 1.49326765e-01] [6.72679168e-01 8.27320832e-01 1.49326765e-01] [8.27320832e-01 6.72679168e-01 3.50673235e-01] [1.72679168e-01 3.27320832e-01 3.50673235e-01] [6.72679168e-01 1.72679168e-01 3.50673235e-01] [3.27320832e-01 8.27320832e-01 3.50673235e-01] [6.72679168e-01 1.72679168e-01 6.49326765e-01] [3.27320832e-01 8.27320832e-01 6.49326765e-01] [8.27320832e-01 6.72679168e-01 6.49326765e-01] [1.72679168e-01 3.27320832e-01 6.49326765e-01] [3.27320832e-01 1.72679168e-01 8.50673235e-01] [6.72679168e-01 8.27320832e-01 8.50673235e-01] [1.72679168e-01 6.72679168e-01 8.50673235e-01] [8.27320832e-01 3.27320832e-01 8.50673235e-01] [0.00000000e+00 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [9.69545056e-34 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [3.97623684e-01 8.97623684e-01 0.00000000e+00] [6.02376316e-01 1.02376316e-01 9.31090578e-35] [1.02376316e-01 3.97623684e-01 0.00000000e+00] [8.97623684e-01 6.02376316e-01 2.23461739e-33] [6.02376316e-01 8.97623684e-01 5.00000000e-01] [3.97623684e-01 1.02376316e-01 5.00000000e-01] [8.97623684e-01 3.97623684e-01 5.00000000e-01] [1.02376316e-01 6.02376316e-01 5.00000000e-01]] cellpar = Cell([[7.651282383690253, 1.2670341250916361e-35, -5.707502386028917e-31], [4.657945616561904e-36, 7.651282383690222, 6.924402955600845e-17], [4.001352411258934e-32, 1.7122230877796502e-16, 16.547734360172704]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.95334890e-10 7.95334890e-10 -2.17853504e-09] [-7.95334890e-10 -7.95334890e-10 -2.17853504e-09] [-7.95334890e-10 7.95334890e-10 -2.17853504e-09] [ 7.95334890e-10 -7.95334890e-10 -2.17853504e-09] [-7.95334890e-10 7.95334890e-10 2.17853504e-09] [ 7.95334890e-10 -7.95334890e-10 2.17853504e-09] [ 7.95334890e-10 7.95334890e-10 2.17853504e-09] [-7.95334890e-10 -7.95334890e-10 2.17853504e-09] [ 7.95334890e-10 7.95334890e-10 -2.17853504e-09] [-7.95334890e-10 -7.95334890e-10 -2.17853504e-09] [-7.95334890e-10 7.95334890e-10 -2.17853504e-09] [ 7.95334890e-10 -7.95334890e-10 -2.17853504e-09] [-7.95334890e-10 7.95334890e-10 2.17853504e-09] [ 7.95334890e-10 -7.95334890e-10 2.17853504e-09] [ 7.95334890e-10 7.95334890e-10 2.17853504e-09] [-7.95334890e-10 -7.95334890e-10 2.17853504e-09] [ 4.93210505e-63 9.43093367e-32 2.03966574e-30] [ 5.91859711e-63 2.29879008e-31 2.44759888e-30] [-2.46602382e-64 -1.05523895e-48 -1.01983287e-31] [-1.97284776e-63 -4.71546683e-32 -8.15866294e-31] [ 4.77305649e-09 4.77305649e-09 4.31961138e-26] [-4.77305649e-09 -4.77305649e-09 -4.31961138e-26] [-4.77305649e-09 4.77305649e-09 4.31961138e-26] [ 4.77305649e-09 -4.77305649e-09 -4.31961138e-26] [-4.77305649e-09 4.77305649e-09 4.31961138e-26] [ 4.77305649e-09 -4.77305649e-09 -4.31961138e-26] [ 4.77305649e-09 4.77305649e-09 4.31961138e-26] [-4.77305649e-09 -4.77305649e-09 -4.31961138e-26]] stress = [-1.01104190e-10 -1.01104190e-10 -1.36186164e-10 1.20419753e-25 -4.67292624e-33 4.48810963e-48] energy per atom = -20.30227964692829 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0