element(s): ['Cr'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6528'] model name: Sim_LAMMPS_Buckingham_WangShinShin_2019_CrO__SM_295921111679_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.6528, 0, 0], [0, 3.6528, 0], [0, 0, 3.6528]] ========================================= Step Time Energy fmax BFGS: 0 16:51:39 -325.330490 53.3067 BFGS: 1 16:51:39 -321.313917 50.3369 BFGS: 2 16:51:39 -317.395516 47.5526 BFGS: 3 16:51:39 -313.571732 44.9398 BFGS: 4 16:51:39 -309.838621 42.4875 BFGS: 5 16:51:39 -306.193499 40.1836 BFGS: 6 16:51:39 -302.633014 38.0177 BFGS: 7 16:51:39 -299.154454 35.9801 BFGS: 8 16:51:39 -295.754784 34.0621 BFGS: 9 16:51:39 -292.431621 29.9839 BFGS: 10 16:51:39 -289.182396 28.3260 BFGS: 11 16:51:39 -286.004563 26.7647 BFGS: 12 16:51:39 -282.895832 25.2936 BFGS: 13 16:51:39 -279.854127 23.9068 BFGS: 14 16:51:39 -276.877132 22.5982 BFGS: 15 16:51:39 -273.962674 21.3641 BFGS: 16 16:51:39 -271.108810 20.1991 BFGS: 17 16:51:39 -268.313794 19.0986 BFGS: 18 16:51:39 -265.575859 18.0588 BFGS: 19 16:51:39 -262.893293 17.0757 BFGS: 20 16:51:39 -260.264341 16.1459 BFGS: 21 16:51:39 -257.687394 15.2662 BFGS: 22 16:51:39 -255.161168 14.4333 BFGS: 23 16:51:39 -252.683822 13.6448 BFGS: 24 16:51:39 -250.254130 12.8978 BFGS: 25 16:51:39 -247.870751 12.1899 BFGS: 26 16:51:39 -245.532337 11.5188 BFGS: 27 16:51:39 -243.237668 10.8823 BFGS: 28 16:51:39 -240.985453 10.2785 BFGS: 29 16:51:39 -238.774551 9.7054 BFGS: 30 16:51:39 -236.603881 9.1614 BFGS: 31 16:51:39 -234.472693 8.6442 BFGS: 32 16:51:39 -232.379100 8.1535 BFGS: 33 16:51:39 -230.322595 7.6872 BFGS: 34 16:51:39 -228.302193 7.2440 BFGS: 35 16:51:39 -226.316884 6.8226 BFGS: 36 16:51:40 -224.365845 6.4217 BFGS: 37 16:51:40 -222.448163 6.0404 BFGS: 38 16:51:40 -220.563007 5.6775 BFGS: 39 16:51:40 -218.709500 5.3321 BFGS: 40 16:51:40 -216.886902 5.0032 BFGS: 41 16:51:40 -215.094438 4.6900 BFGS: 42 16:51:40 -213.331366 4.3917 BFGS: 43 16:51:40 -211.596935 4.1074 BFGS: 44 16:51:40 -209.890766 3.8362 BFGS: 45 16:51:40 -208.211566 3.5780 BFGS: 46 16:51:40 -206.559028 2.5181 BFGS: 47 16:51:40 -204.932622 2.2956 BFGS: 48 16:51:40 -203.331520 2.0838 BFGS: 49 16:51:40 -201.755330 1.8823 BFGS: 50 16:51:40 -200.203341 1.6905 BFGS: 51 16:51:40 -198.675056 1.5079 BFGS: 52 16:51:40 -197.169948 1.3340 BFGS: 53 16:51:40 -195.687485 1.1685 BFGS: 54 16:51:40 -194.227129 1.0109 BFGS: 55 16:51:40 -192.788405 0.8608 BFGS: 56 16:51:40 -191.370846 0.7179 BFGS: 57 16:51:40 -189.973970 0.5818 BFGS: 58 16:51:40 -188.597331 0.4522 BFGS: 59 16:51:40 -187.240511 0.3288 BFGS: 60 16:51:40 -185.903088 0.2113 BFGS: 61 16:51:40 -184.584628 0.0993 BFGS: 62 16:51:40 -183.430228 0.0045 BFGS: 63 16:51:40 -183.376058 0.0001 BFGS: 64 16:51:40 -183.374875 0.0000 BFGS: 65 16:51:40 -183.374875 0.0000 BFGS: 66 16:51:40 -183.374875 0.0000 BFGS: 67 16:51:40 -183.374874 0.0000 BFGS: 68 16:51:40 -183.374874 0.0000 BFGS: 69 16:51:40 -183.374874 0.0000 Minimization converged after 69 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.0118188555734827e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[6.4805332371687365, 1.8450469100655258e-32, -3.7075270536425454e-32], [2.0367968086448466e-33, 6.4805332371687365, -1.5466412418042705e-17], [3.685002138115098e-32, -1.5466412418042754e-17, 6.4805332371687365]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.01181886e-10 -2.01181886e-10 -2.01181886e-10 1.70197496e-28 1.71204734e-34 -5.36206824e-52] energy per atom = -45.843718484850484 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0