element(s): ['C', 'Nb'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.017', '0.28244531', '0.45461559', '0.37551846', '0.0083189479', '0.045338881', '0.25390772', '0.2039061', '0.76315541'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Nb', 'Nb'] representative atom coordinates = [[0.37551846 0.25 0.00831895] [0.04533888 0.25 0.25390772] [0.2039061 0.25 0.76315541]] spacegroup = 62 cell = [[11.017, 0, 0], [0, 3.1117, 0], [0, 0, 5.0085]] ========================================= Step Time Energy fmax BFGS: 0 13:38:37 -459.563334 73.1594 BFGS: 1 13:38:38 -476.807464 60.7398 BFGS: 2 13:38:38 -483.170278 53.1117 BFGS: 3 13:38:38 -487.568677 46.8512 BFGS: 4 13:38:38 -491.468870 41.0612 BFGS: 5 13:38:38 -495.668884 35.3995 BFGS: 6 13:38:38 -498.738817 30.4515 BFGS: 7 13:38:38 -501.152037 26.0997 BFGS: 8 13:38:38 -503.127228 21.9542 BFGS: 9 13:38:38 -504.859215 18.1969 BFGS: 10 13:38:38 -506.147341 14.7254 BFGS: 11 13:38:38 -507.169043 11.4996 BFGS: 12 13:38:38 -507.916200 8.5162 BFGS: 13 13:38:38 -508.439818 5.7395 BFGS: 14 13:38:38 -508.755160 3.1702 BFGS: 15 13:38:38 -508.890636 0.8057 BFGS: 16 13:38:38 -508.900372 0.1630 BFGS: 17 13:38:38 -508.900746 0.1308 BFGS: 18 13:38:38 -508.901040 0.0501 BFGS: 19 13:38:38 -508.901084 0.0090 BFGS: 20 13:38:39 -508.901087 0.0060 BFGS: 21 13:38:39 -508.901088 0.0045 BFGS: 22 13:38:39 -508.901088 0.0019 BFGS: 23 13:38:39 -508.901088 0.0012 BFGS: 24 13:38:39 -508.901088 0.0004 BFGS: 25 13:38:39 -508.901088 0.0001 BFGS: 26 13:38:39 -508.901088 0.0000 BFGS: 27 13:38:39 -508.901088 0.0000 BFGS: 28 13:38:39 -508.901088 0.0000 BFGS: 29 13:38:39 -508.901088 0.0000 BFGS: 30 13:38:39 -508.901088 0.0000 BFGS: 31 13:38:39 -508.901088 0.0000 BFGS: 32 13:38:39 -508.901088 0.0000 BFGS: 33 13:38:39 -508.901088 0.0000 Minimization converged after 33 steps. Maximum force component: 7.730537606986635e-09 eV/Angstrom Maximum stress component: 2.9581636156740054e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.37795049 0.25 0.00282788] [0.12204951 0.75 0.50282788] [0.62204951 0.75 0.99717212] [0.87795049 0.25 0.49717212] [0.04289788 0.25 0.23930791] [0.45710212 0.75 0.73930791] [0.95710212 0.75 0.76069209] [0.54289788 0.25 0.26069209] [0.20784981 0.25 0.75794953] [0.29215019 0.75 0.25794953] [0.79215019 0.75 0.24205047] [0.70784981 0.25 0.74205047]] cellpar = Cell([[11.228140152086636, 2.9108668369721124e-35, 0.0], [-1.3858150190983596e-35, 3.2175928806511425, 0.0], [0.0, 0.0, 5.331055254815703]]) forces = [[-1.93730496e-09 -1.90367492e-30 7.34435955e-09] [ 1.93730496e-09 6.34558308e-31 7.34435955e-09] [ 1.93730496e-09 6.34558308e-31 -7.34435955e-09] [-1.93730496e-09 -6.34558308e-31 -7.34435955e-09] [-1.58569204e-09 1.26911662e-30 -1.87892390e-10] [ 1.58569204e-09 6.34558308e-31 -1.87892390e-10] [ 1.58569204e-09 -7.83282912e-31 1.87892390e-10] [-1.58569204e-09 6.34558308e-31 1.87892390e-10] [-3.96542370e-09 1.90367492e-30 -7.73053761e-09] [ 3.96542370e-09 1.02802603e-44 -7.73053761e-09] [ 3.96542370e-09 -1.58639577e-30 7.73053761e-09] [-3.96542370e-09 -1.02802603e-44 7.73053761e-09]] stress = [-2.95816362e-10 -1.42718165e-10 -2.89256543e-10 0.00000000e+00 0.00000000e+00 -1.09177092e-32] energy per atom = -42.40842400996346 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0