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 16:17:17 -325.330490 53.306697 BFGS: 1 16:17:17 -321.313917 50.336916 BFGS: 2 16:17:17 -317.395516 47.552615 BFGS: 3 16:17:17 -313.571732 44.939766 BFGS: 4 16:17:17 -309.838621 42.487491 BFGS: 5 16:17:17 -306.193499 40.183568 BFGS: 6 16:17:17 -302.633014 38.017660 BFGS: 7 16:17:17 -299.154454 35.980141 BFGS: 8 16:17:17 -295.754784 34.062123 BFGS: 9 16:17:17 -292.431621 29.983899 BFGS: 10 16:17:17 -289.182396 28.325965 BFGS: 11 16:17:17 -286.004563 26.764676 BFGS: 12 16:17:17 -282.895832 25.293615 BFGS: 13 16:17:17 -279.854127 23.906818 BFGS: 14 16:17:17 -276.877132 22.598197 BFGS: 15 16:17:17 -273.962674 21.364131 BFGS: 16 16:17:17 -271.108810 20.199080 BFGS: 17 16:17:17 -268.313794 19.098649 BFGS: 18 16:17:17 -265.575859 18.058775 BFGS: 19 16:17:17 -262.893293 17.075689 BFGS: 20 16:17:17 -260.264341 16.145912 BFGS: 21 16:17:17 -257.687394 15.266187 BFGS: 22 16:17:18 -255.161168 14.433313 BFGS: 23 16:17:18 -252.683822 13.644793 BFGS: 24 16:17:18 -250.254130 12.897810 BFGS: 25 16:17:18 -247.870751 12.189903 BFGS: 26 16:17:18 -245.532337 11.518786 BFGS: 27 16:17:18 -243.237668 10.882307 BFGS: 28 16:17:18 -240.985453 10.278487 BFGS: 29 16:17:18 -238.774551 9.705445 BFGS: 30 16:17:18 -236.603881 9.161418 BFGS: 31 16:17:18 -234.472693 8.644201 BFGS: 32 16:17:18 -232.379100 8.153528 BFGS: 33 16:17:18 -230.322595 7.687246 BFGS: 34 16:17:18 -228.302193 7.244010 BFGS: 35 16:17:18 -226.316884 6.822580 BFGS: 36 16:17:18 -224.365845 6.421746 BFGS: 37 16:17:18 -222.448163 6.040406 BFGS: 38 16:17:18 -220.563007 5.677511 BFGS: 39 16:17:18 -218.709500 5.332096 BFGS: 40 16:17:18 -216.886902 5.003221 BFGS: 41 16:17:18 -215.094438 4.690023 BFGS: 42 16:17:18 -213.331366 4.391683 BFGS: 43 16:17:18 -211.596935 4.107441 BFGS: 44 16:17:18 -209.890766 3.836164 BFGS: 45 16:17:18 -208.211541 2.751908 BFGS: 46 16:17:18 -206.559028 2.518079 BFGS: 47 16:17:18 -204.932622 2.295558 BFGS: 48 16:17:18 -203.331520 2.083828 BFGS: 49 16:17:18 -201.755330 1.882287 BFGS: 50 16:17:18 -200.203341 1.690464 BFGS: 51 16:17:18 -198.675056 1.507856 BFGS: 52 16:17:18 -197.169948 1.334004 BFGS: 53 16:17:18 -195.687485 1.168476 BFGS: 54 16:17:18 -194.227129 1.010873 BFGS: 55 16:17:18 -192.788405 0.860802 BFGS: 56 16:17:18 -191.370846 0.717895 BFGS: 57 16:17:18 -189.973970 0.581809 BFGS: 58 16:17:18 -188.597331 0.452216 BFGS: 59 16:17:18 -187.240511 0.328798 BFGS: 60 16:17:18 -185.903088 0.211259 BFGS: 61 16:17:18 -184.584628 0.099325 BFGS: 62 16:17:18 -183.430228 0.004481 BFGS: 63 16:17:18 -183.376058 0.000096 BFGS: 64 16:17:18 -183.374875 0.000000 BFGS: 65 16:17:18 -183.374875 0.000000 BFGS: 66 16:17:18 -183.374875 0.000000 BFGS: 67 16:17:18 -183.374874 0.000000 BFGS: 68 16:17:18 -183.374874 0.000000 BFGS: 69 16:17:18 -183.374874 0.000000 Minimization converged after 69 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.0100614589228893e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.53396839e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 9.50998258e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.42649739e-33]] cellpar = Cell([[6.480533237169788, 2.2387319593862308e-32, 7.751251840492916e-32], [-1.4801132843569227e-32, 6.480533237169788, -4.8583945742848365e-17], [4.2255146991877013e-32, -4.858394574284839e-17, 6.480533237169788]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.01006146e-10 -2.01006146e-10 -2.01006146e-10 -1.91389134e-25 -6.11445478e-36 -3.57278092e-51] energy per atom = -45.84371848484188 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0