element(s): ['Ce'] AFLOW prototype label: A_hP4_194_ac Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7488', '3.2082'] model name: Sim_LAMMPS_Buckingham_ArimaYamasakiTorikai_2005_CeO__SM_328512278696_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.7488, 0, 0], [-1.8744, 3.2465560337071, 0], [0, 0, 12.0269]] ========================================= Step Time Energy fmax BFGS: 0 14:25:20 -400.844484 42.970676 BFGS: 1 14:25:20 -395.953871 40.398584 BFGS: 2 14:25:20 -391.191560 37.993170 BFGS: 3 14:25:20 -386.548924 35.740689 BFGS: 4 14:25:20 -382.020232 33.629072 BFGS: 5 14:25:20 -377.600279 31.305745 BFGS: 6 14:25:20 -373.290621 28.435788 BFGS: 7 14:25:20 -369.098380 26.722869 BFGS: 8 14:25:20 -364.998030 24.738972 BFGS: 9 14:25:20 -360.994459 23.236975 BFGS: 10 14:25:20 -357.077005 21.823987 BFGS: 11 14:25:20 -353.243591 20.493897 BFGS: 12 14:25:20 -349.491534 19.241876 BFGS: 13 14:25:20 -345.818750 18.062517 BFGS: 14 14:25:20 -342.223055 16.951140 BFGS: 15 14:25:20 -338.702121 15.903334 BFGS: 16 14:25:20 -335.253757 14.915062 BFGS: 17 14:25:20 -331.876171 13.982031 BFGS: 18 14:25:20 -328.566684 13.101883 BFGS: 19 14:25:20 -325.323590 12.270669 BFGS: 20 14:25:20 -322.144953 11.485344 BFGS: 21 14:25:20 -319.029001 9.646868 BFGS: 22 14:25:20 -315.995457 8.965681 BFGS: 23 14:25:20 -313.019224 8.322018 BFGS: 24 14:25:20 -310.098877 7.713663 BFGS: 25 14:25:20 -307.232964 7.138525 BFGS: 26 14:25:20 -304.420058 6.594654 BFGS: 27 14:25:20 -301.658832 6.080204 BFGS: 28 14:25:20 -298.948077 5.593447 BFGS: 29 14:25:20 -296.286336 4.778710 BFGS: 30 14:25:20 -293.679735 4.350418 BFGS: 31 14:25:20 -291.119424 3.945168 BFGS: 32 14:25:20 -288.604233 3.561660 BFGS: 33 14:25:20 -286.133069 3.198652 BFGS: 34 14:25:20 -283.704944 2.854626 BFGS: 35 14:25:20 -281.318437 2.529313 BFGS: 36 14:25:20 -278.972869 2.221237 BFGS: 37 14:25:20 -276.667229 1.929473 BFGS: 38 14:25:20 -274.400640 1.653106 BFGS: 39 14:25:20 -272.172221 1.391305 BFGS: 40 14:25:20 -269.981132 1.143286 BFGS: 41 14:25:20 -267.826657 0.908306 BFGS: 42 14:25:20 -265.708129 0.685670 BFGS: 43 14:25:20 -263.625068 0.474734 BFGS: 44 14:25:20 -261.577383 0.274874 BFGS: 45 14:25:20 -259.565922 0.085551 BFGS: 46 14:25:20 -258.772585 0.012496 BFGS: 47 14:25:20 -258.742098 0.008978 BFGS: 48 14:25:20 -258.739959 0.008310 BFGS: 49 14:25:20 -258.727370 0.000235 BFGS: 50 14:25:20 -258.728328 0.000079 BFGS: 51 14:25:20 -258.728828 0.000001 BFGS: 52 14:25:20 -258.728836 0.000000 BFGS: 53 14:25:20 -258.728838 0.000000 BFGS: 54 14:25:20 -258.728842 0.000001 BFGS: 55 14:25:20 -258.728839 0.000000 BFGS: 56 14:25:20 -258.728839 0.000001 BFGS: 57 14:25:20 -258.728836 0.000000 BFGS: 58 14:25:20 -258.728837 0.000000 BFGS: 59 14:25:20 -258.728837 0.000000 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0.000000 BFGS: 9941 14:26:24 -258.728839 0.000000 BFGS: 9942 14:26:24 -258.728838 0.000001 BFGS: 9943 14:26:24 -258.728837 0.000000 BFGS: 9944 14:26:24 -258.728837 0.000000 BFGS: 9945 14:26:24 -258.728838 0.000000 BFGS: 9946 14:26:24 -258.728839 0.000000 BFGS: 9947 14:26:24 -258.728838 0.000001 BFGS: 9948 14:26:24 -258.728837 0.000000 BFGS: 9949 14:26:24 -258.728837 0.000000 BFGS: 9950 14:26:24 -258.728838 0.000000 BFGS: 9951 14:26:24 -258.728839 0.000000 BFGS: 9952 14:26:24 -258.728839 0.000000 BFGS: 9953 14:26:24 -258.728839 0.000001 BFGS: 9954 14:26:24 -258.728837 0.000000 BFGS: 9955 14:26:24 -258.728838 0.000000 BFGS: 9956 14:26:24 -258.728838 0.000000 BFGS: 9957 14:26:24 -258.728839 0.000000 BFGS: 9958 14:26:24 -258.728838 0.000001 BFGS: 9959 14:26:24 -258.728837 0.000000 BFGS: 9960 14:26:24 -258.728838 0.000000 BFGS: 9961 14:26:24 -258.728838 0.000000 BFGS: 9962 14:26:24 -258.728839 0.000000 BFGS: 9963 14:26:24 -258.728838 0.000001 BFGS: 9964 14:26:24 -258.728837 0.000000 BFGS: 9965 14:26:24 -258.728838 0.000000 BFGS: 9966 14:26:24 -258.728838 0.000000 BFGS: 9967 14:26:24 -258.728839 0.000000 BFGS: 9968 14:26:24 -258.728838 0.000001 BFGS: 9969 14:26:24 -258.728837 0.000000 BFGS: 9970 14:26:24 -258.728838 0.000000 BFGS: 9971 14:26:24 -258.728838 0.000000 BFGS: 9972 14:26:24 -258.728839 0.000000 BFGS: 9973 14:26:24 -258.728838 0.000001 BFGS: 9974 14:26:24 -258.728837 0.000000 BFGS: 9975 14:26:24 -258.728837 0.000000 BFGS: 9976 14:26:24 -258.728838 0.000000 BFGS: 9977 14:26:24 -258.728839 0.000000 BFGS: 9978 14:26:24 -258.728838 0.000001 BFGS: 9979 14:26:24 -258.728837 0.000000 BFGS: 9980 14:26:24 -258.728837 0.000000 BFGS: 9981 14:26:24 -258.728838 0.000000 BFGS: 9982 14:26:24 -258.728839 0.000000 BFGS: 9983 14:26:24 -258.728838 0.000001 BFGS: 9984 14:26:24 -258.728837 0.000000 BFGS: 9985 14:26:24 -258.728837 0.000000 BFGS: 9986 14:26:24 -258.728838 0.000000 BFGS: 9987 14:26:24 -258.728839 0.000000 BFGS: 9988 14:26:24 -258.728839 0.000000 BFGS: 9989 14:26:24 -258.728839 0.000001 BFGS: 9990 14:26:24 -258.728837 0.000000 BFGS: 9991 14:26:24 -258.728838 0.000000 BFGS: 9992 14:26:24 -258.728838 0.000000 BFGS: 9993 14:26:24 -258.728839 0.000000 BFGS: 9994 14:26:24 -258.728838 0.000001 BFGS: 9995 14:26:24 -258.728837 0.000000 BFGS: 9996 14:26:24 -258.728838 0.000000 BFGS: 9997 14:26:24 -258.728838 0.000000 BFGS: 9998 14:26:24 -258.728839 0.000000 BFGS: 9999 14:26:24 -258.728838 0.000001 BFGS: 10000 14:26:24 -258.728837 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.819814876832995e-23 eV/Angstrom Maximum stress component: 2.7453827935819238e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ]] cellpar = Cell([[5.772341038439353, -1.4823973720660058e-16, -1.1630925249825404e-34], [-2.8861705192196765, 4.9989939785970146, -3.0632810058559385e-34], [9.713947030994639e-36, 5.022230214925031e-34, 18.866266401574887]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.27327163e-23 -1.10268557e-23 -7.44143000e-30] [ 3.81981488e-23 -3.30805672e-23 1.64227429e-57]] stress = [ 4.98565677e-10 4.98565677e-10 2.74538279e-09 1.36138406e-36 2.12218767e-35 -4.60368764e-25] energy per atom = -64.68220925756295 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0