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 14:00:07 -520.496604 61.1767 BFGS: 1 14:00:07 -554.573624 47.1482 BFGS: 2 14:00:07 -569.120509 42.7862 BFGS: 3 14:00:07 -578.712136 39.1693 BFGS: 4 14:00:07 -585.852659 36.2277 BFGS: 5 14:00:07 -591.543049 33.7213 BFGS: 6 14:00:07 -596.277298 31.5135 BFGS: 7 14:00:07 -600.336286 29.5302 BFGS: 8 14:00:07 -603.884433 27.7240 BFGS: 9 14:00:07 -607.025542 26.0637 BFGS: 10 14:00:07 -609.829578 24.5320 BFGS: 11 14:00:07 -612.344265 23.1157 BFGS: 12 14:00:07 -614.610378 21.8053 BFGS: 13 14:00:07 -616.654829 20.5649 BFGS: 14 14:00:07 -618.509520 19.4090 BFGS: 15 14:00:07 -620.189481 18.3204 BFGS: 16 14:00:07 -621.713844 17.2993 BFGS: 17 14:00:07 -623.097298 16.3414 BFGS: 18 14:00:07 -624.353498 15.4424 BFGS: 19 14:00:07 -625.494907 14.5986 BFGS: 20 14:00:07 -626.532825 13.8062 BFGS: 21 14:00:07 -627.477669 13.0733 BFGS: 22 14:00:07 -628.337522 12.3756 BFGS: 23 14:00:07 -629.122785 11.7362 BFGS: 24 14:00:07 -629.839446 11.1208 BFGS: 25 14:00:07 -630.496006 10.5423 BFGS: 26 14:00:07 -631.098301 9.9985 BFGS: 27 14:00:07 -631.651865 9.4874 BFGS: 28 14:00:07 -632.161812 9.0071 BFGS: 29 14:00:07 -632.632822 8.5595 BFGS: 30 14:00:07 -633.069176 8.1356 BFGS: 31 14:00:08 -633.474801 7.7372 BFGS: 32 14:00:08 -633.853301 7.3735 BFGS: 33 14:00:08 -634.207791 7.0217 BFGS: 34 14:00:08 -634.541299 6.6909 BFGS: 35 14:00:08 -634.856313 6.3798 BFGS: 36 14:00:08 -635.155147 6.0873 BFGS: 37 14:00:08 -635.439909 5.8122 BFGS: 38 14:00:08 -635.712509 5.5533 BFGS: 39 14:00:08 -635.974667 5.3095 BFGS: 40 14:00:08 -636.228099 5.0892 BFGS: 41 14:00:08 -636.474050 4.8727 BFGS: 42 14:00:08 -636.713847 4.6723 BFGS: 43 14:00:08 -636.948637 4.4793 BFGS: 44 14:00:08 -637.179279 4.2967 BFGS: 45 14:00:08 -637.406591 4.1238 BFGS: 46 14:00:08 -637.631431 3.9662 BFGS: 47 14:00:08 -637.854240 3.8103 BFGS: 48 14:00:08 -638.075697 3.6619 BFGS: 49 14:00:08 -638.296337 3.5267 BFGS: 50 14:00:08 -638.516266 3.3912 BFGS: 51 14:00:08 -638.736041 3.2613 BFGS: 52 14:00:08 -638.955801 3.1364 BFGS: 53 14:00:08 -639.175659 3.0161 BFGS: 54 14:00:08 -639.395676 2.8997 BFGS: 55 14:00:08 -639.615862 2.7868 BFGS: 56 14:00:08 -639.836173 2.6769 BFGS: 57 14:00:08 -640.056516 2.5698 BFGS: 58 14:00:09 -640.276753 2.4650 BFGS: 59 14:00:09 -640.496699 2.3622 BFGS: 60 14:00:09 -640.716131 2.2611 BFGS: 61 14:00:09 -640.934795 2.2939 BFGS: 62 14:00:09 -641.152416 2.3729 BFGS: 63 14:00:09 -641.368713 2.4483 BFGS: 64 14:00:09 -641.583544 2.5197 BFGS: 65 14:00:09 -641.796531 2.5879 BFGS: 66 14:00:10 -642.007534 2.6519 BFGS: 67 14:00:10 -642.216325 2.7120 BFGS: 68 14:00:10 -642.422738 2.7681 BFGS: 69 14:00:10 -642.626652 2.8205 BFGS: 70 14:00:10 -642.827983 2.8691 BFGS: 71 14:00:10 -643.026676 2.9141 BFGS: 72 14:00:10 -643.222693 2.9557 BFGS: 73 14:00:10 -643.416011 2.9940 BFGS: 74 14:00:10 -643.606608 3.0291 BFGS: 75 14:00:10 -643.795071 3.0596 BFGS: 76 14:00:10 -643.980523 3.0898 BFGS: 77 14:00:11 -644.163298 3.1238 BFGS: 78 14:00:11 -644.343689 3.1472 BFGS: 79 14:00:11 -644.521185 3.1681 BFGS: 80 14:00:11 -644.695780 3.1865 BFGS: 81 14:00:12 -644.867506 3.2014 BFGS: 82 14:00:12 -645.036515 3.2161 BFGS: 83 14:00:12 -645.202642 3.2280 BFGS: 84 14:00:12 -645.365786 3.2372 BFGS: 85 14:00:13 -645.525879 3.2441 BFGS: 86 14:00:13 -645.682869 3.2486 BFGS: 87 14:00:13 -645.836711 3.2507 BFGS: 88 14:00:13 -645.987363 3.2507 BFGS: 89 14:00:13 -646.134785 3.2483 BFGS: 90 14:00:13 -646.278938 3.2437 BFGS: 91 14:00:13 -646.419786 3.2369 BFGS: 92 14:00:14 -646.557289 3.2278 BFGS: 93 14:00:14 -646.691412 3.2163 BFGS: 94 14:00:14 -646.822118 3.2026 BFGS: 95 14:00:14 -646.949369 3.1865 BFGS: 96 14:00:14 -647.073130 3.1680 BFGS: 97 14:00:14 -647.193366 3.1471 BFGS: 98 14:00:14 -647.310040 3.1237 BFGS: 99 14:00:14 -647.423117 3.0978 BFGS: 100 14:00:14 -647.532735 3.0686 BFGS: 101 14:00:14 -647.638630 3.0381 BFGS: 102 14:00:14 -647.740849 3.0047 BFGS: 103 14:00:14 -647.839940 2.9674 BFGS: 104 14:00:15 -647.935004 2.9291 BFGS: 105 14:00:15 -648.026302 2.8875 BFGS: 106 14:00:15 -648.113804 2.8425 BFGS: 107 14:00:15 -648.197483 2.7941 BFGS: 108 14:00:16 -648.277639 2.7403 BFGS: 109 14:00:16 -648.353768 2.6861 BFGS: 110 14:00:16 -648.426094 2.6275 BFGS: 111 14:00:16 -648.494604 2.5644 BFGS: 112 14:00:16 -648.559316 2.4967 BFGS: 113 14:00:16 -648.620282 2.4240 BFGS: 114 14:00:17 -648.677590 2.3986 BFGS: 115 14:00:17 -648.731550 2.4447 BFGS: 116 14:00:17 -648.782241 2.4780 BFGS: 117 14:00:18 -648.829815 2.5134 BFGS: 118 14:00:18 -648.874858 2.5415 BFGS: 119 14:00:18 -648.918085 2.5601 BFGS: 120 14:00:18 -648.961153 2.5594 BFGS: 121 14:00:19 -649.004550 2.5492 BFGS: 122 14:00:19 -649.052348 2.5089 BFGS: 123 14:00:20 -649.112444 2.4104 BFGS: 124 14:00:20 -649.198913 2.1782 BFGS: 125 14:00:20 -649.323764 1.6901 BFGS: 126 14:00:20 -649.409583 1.3516 BFGS: 127 14:00:20 -649.470107 1.1401 BFGS: 128 14:00:20 -649.520221 0.9603 BFGS: 129 14:00:20 -649.562422 0.7994 BFGS: 130 14:00:20 -649.597635 0.6548 BFGS: 131 14:00:20 -649.626051 0.5096 BFGS: 132 14:00:21 -649.647732 0.3675 BFGS: 133 14:00:21 -649.662746 0.2306 BFGS: 134 14:00:21 -649.671068 0.0955 BFGS: 135 14:00:21 -649.672947 0.0044 BFGS: 136 14:00:21 -649.672948 0.0022 BFGS: 137 14:00:21 -649.672949 0.0003 BFGS: 138 14:00:21 -649.672949 0.0002 BFGS: 139 14:00:22 -649.672949 0.0000 BFGS: 140 14:00:22 -649.672949 0.0000 BFGS: 141 14:00:22 -649.672949 0.0000 BFGS: 142 14:00:22 -649.672949 0.0000 BFGS: 143 14:00:22 -649.672949 0.0000 BFGS: 144 14:00:23 -649.672949 0.0000 Minimization converged after 144 steps. Maximum force component: 4.773019759524281e-09 eV/Angstrom Maximum stress component: 1.3618877469484358e-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] [8.58494854e-48 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.86218116e-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] [8.02230933e-34 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [3.97623684e-01 8.97623684e-01 5.21410724e-33] [6.02376316e-01 1.02376316e-01 0.00000000e+00] [1.02376316e-01 3.97623684e-01 0.00000000e+00] [8.97623684e-01 6.02376316e-01 0.00000000e+00] [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([[7.65128238369024, 5.164664521346119e-35, 1.3611504610905012e-31], [1.4229370244129065e-35, 7.651282383690239, -7.760128037152208e-17], [2.302068907885694e-31, -1.2209254554180023e-16, 16.547734360172697]]) 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] [ 7.95250081e-10 7.95250081e-10 -2.17858836e-09] [-7.95250081e-10 -7.95250081e-10 -2.17858836e-09] [-7.95250081e-10 7.95250081e-10 -2.17858836e-09] [ 7.95250081e-10 -7.95250081e-10 -2.17858836e-09] [-7.95250081e-10 7.95250081e-10 2.17858836e-09] [ 7.95250081e-10 -7.95250081e-10 2.17858836e-09] [ 7.95250081e-10 7.95250081e-10 2.17858836e-09] [-7.95250081e-10 -7.95250081e-10 2.17858836e-09] [ 7.95250081e-10 7.95250081e-10 -2.17858836e-09] [-7.95250081e-10 -7.95250081e-10 -2.17858836e-09] [-7.95250081e-10 7.95250081e-10 -2.17858836e-09] [ 7.95250081e-10 -7.95250081e-10 -2.17858836e-09] [-7.95250081e-10 7.95250081e-10 2.17858836e-09] [ 7.95250081e-10 -7.95250081e-10 2.17858836e-09] [ 7.95250081e-10 7.95250081e-10 2.17858836e-09] [-7.95250081e-10 -7.95250081e-10 2.17858836e-09] [-5.10753421e-62 2.70883226e-47 -3.67139832e-30] [ 2.35773342e-32 1.50490681e-47 -2.03966574e-30] [ 1.70251140e-62 -9.02944087e-48 1.22379944e-30] [-2.35773342e-32 -9.02944087e-48 1.22379944e-30] [ 4.77301976e-09 4.77301976e-09 -4.84091981e-26] [-4.77301976e-09 -4.77301976e-09 4.84091981e-26] [-4.77301976e-09 4.77301976e-09 -4.84091981e-26] [ 4.77301976e-09 -4.77301976e-09 4.84091981e-26] [-4.77301976e-09 4.77301976e-09 -4.84091981e-26] [ 4.77301976e-09 -4.77301976e-09 4.84091981e-26] [ 4.77301976e-09 4.77301976e-09 -4.84091981e-26] [-4.77301976e-09 -4.77301976e-09 4.84091981e-26]] stress = [-1.01102851e-10 -1.01102851e-10 -1.36188775e-10 -8.51211645e-26 -7.45544732e-42 -3.71497308e-57] energy per atom = -20.302279646928284 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0