element(s): ['Ce', 'Si'] AFLOW prototype label: AB5_oI12_71_a_bm Parameter names: ['a', 'b/a', 'c/a', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0115', '0.62756384', '1.5413957', '0.80220067', '0.32832974'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.80220067 0. 0.32832974]] spacegroup = 71 cell = [[6.0115, 0, 0], [0, 3.7726, 0], [0, 0, 9.2661]] ========================================= Step Time Energy fmax BFGS: 0 10:59:06 -189.644792 15.9352 BFGS: 1 10:59:06 -192.740056 15.9327 BFGS: 2 10:59:06 -194.844488 15.7032 BFGS: 3 10:59:06 -196.550880 15.3470 BFGS: 4 10:59:06 -198.023693 14.9297 BFGS: 5 10:59:06 -199.334828 14.4797 BFGS: 6 10:59:06 -200.522027 14.0016 BFGS: 7 10:59:06 -201.609097 13.5191 BFGS: 8 10:59:07 -202.611302 13.0532 BFGS: 9 10:59:07 -203.538343 12.5866 BFGS: 10 10:59:07 -204.400805 12.1320 BFGS: 11 10:59:07 -205.207233 11.6911 BFGS: 12 10:59:07 -205.965529 11.2643 BFGS: 13 10:59:07 -206.683292 10.8746 BFGS: 14 10:59:07 -207.367394 10.4926 BFGS: 15 10:59:07 -208.023883 10.1166 BFGS: 16 10:59:07 -208.657571 9.7566 BFGS: 17 10:59:07 -209.273465 9.4118 BFGS: 18 10:59:07 -209.876252 9.0810 BFGS: 19 10:59:07 -210.470164 8.7760 BFGS: 20 10:59:07 -211.059004 8.4661 BFGS: 21 10:59:07 -211.645612 8.1806 BFGS: 22 10:59:07 -212.231336 7.8687 BFGS: 23 10:59:07 -212.816586 7.5468 BFGS: 24 10:59:07 -213.403533 7.2231 BFGS: 25 10:59:07 -213.990130 6.8666 BFGS: 26 10:59:07 -214.576962 6.5064 BFGS: 27 10:59:07 -215.162433 6.0995 BFGS: 28 10:59:07 -215.746077 5.6627 BFGS: 29 10:59:08 -216.326592 5.8286 BFGS: 30 10:59:08 -216.903502 6.3587 BFGS: 31 10:59:08 -217.473598 6.8853 BFGS: 32 10:59:08 -218.034981 7.4144 BFGS: 33 10:59:08 -218.584049 7.9350 BFGS: 34 10:59:08 -219.117781 8.4412 BFGS: 35 10:59:08 -219.630965 8.9327 BFGS: 36 10:59:08 -220.117807 9.3808 BFGS: 37 10:59:08 -220.573211 9.7995 BFGS: 38 10:59:08 -220.987578 10.1326 BFGS: 39 10:59:08 -221.357690 10.4391 BFGS: 40 10:59:08 -221.669478 10.5520 BFGS: 41 10:59:08 -221.922768 10.6883 BFGS: 42 10:59:09 -222.098560 10.2204 BFGS: 43 10:59:09 -222.205362 10.2348 BFGS: 44 10:59:09 -222.336738 9.7843 BFGS: 45 10:59:09 -222.558781 9.3173 BFGS: 46 10:59:09 -222.885727 8.9991 BFGS: 47 10:59:09 -223.295576 8.8144 BFGS: 48 10:59:09 -223.784836 8.2924 BFGS: 49 10:59:10 -224.344848 7.3657 BFGS: 50 10:59:10 -224.970310 5.8655 BFGS: 51 10:59:10 -225.441085 4.1699 BFGS: 52 10:59:10 -225.700536 2.7435 BFGS: 53 10:59:10 -225.847890 1.5296 BFGS: 54 10:59:10 -225.925467 0.8141 BFGS: 55 10:59:10 -225.950634 0.5813 BFGS: 56 10:59:10 -225.957415 0.2692 BFGS: 57 10:59:10 -225.958918 0.0478 BFGS: 58 10:59:10 -225.959011 0.0084 BFGS: 59 10:59:10 -225.959015 0.0023 BFGS: 60 10:59:11 -225.959015 0.0007 BFGS: 61 10:59:11 -225.959015 0.0001 BFGS: 62 10:59:11 -225.959015 0.0000 BFGS: 63 10:59:11 -225.959015 0.0000 BFGS: 64 10:59:11 -225.959015 0.0000 BFGS: 65 10:59:11 -225.959015 0.0000 BFGS: 66 10:59:12 -225.959015 0.0000 BFGS: 67 10:59:12 -225.959015 0.0000 Minimization converged after 67 steps. Maximum force component: 3.4062878202746273e-09 eV/Angstrom Maximum stress component: 1.8972093713228896e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.12173835e-51 0.00000000e+00] [8.35155332e-01 0.00000000e+00 3.59198807e-01] [1.64844668e-01 0.00000000e+00 3.59198807e-01] [1.64844668e-01 1.00000000e+00 6.40801193e-01] [8.35155332e-01 1.00000000e+00 6.40801193e-01] [3.35155332e-01 5.00000000e-01 8.59198807e-01] [6.64844668e-01 5.00000000e-01 8.59198807e-01] [6.64844668e-01 5.00000000e-01 1.40801193e-01] [3.35155332e-01 5.00000000e-01 1.40801193e-01]] cellpar = Cell([[6.468327501132259, 1.7088674498484085e-35, -8.44562201226346e-52], [-4.623277448760385e-36, 3.574048322778676, -2.414707140610531e-17], [1.6273858873273125e-67, 3.6205352819733035e-16, 7.686688620892644]]) 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] [ 3.40628782e-09 -1.20431238e-25 -2.55684491e-09] [-3.40628782e-09 -1.20430886e-25 -2.55684491e-09] [-3.40628782e-09 1.20431150e-25 2.55684491e-09] [ 3.40628782e-09 1.20430621e-25 2.55684491e-09] [ 3.40628782e-09 -1.20431062e-25 -2.55684491e-09] [-3.40628782e-09 -1.20430798e-25 -2.55684491e-09] [-3.40628782e-09 1.20430710e-25 2.55684491e-09] [ 3.40628782e-09 1.20431150e-25 2.55684491e-09]] stress = [-1.33201938e-10 -1.89720937e-10 2.27311456e-11 9.19749020e-27 2.00905359e-49 -4.26538292e-33] energy per atom = -18.829917912768845 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0