element(s): ['Se'] AFLOW prototype label: A_mP4_4_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0534', '1.6130328', '0.54317885', '91.2844', '0.89878826', '0.0038225316', '0.99460651', '0.60075739', '0.22617747', '0.97196596'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se'] representative atom coordinates = [[0.00539349 0.00382253 0.89878826] [0.02803404 0.22617747 0.60075739]] spacegroup = 4 cell = [[2.7449, 0, 0], [0, 8.1513, 0], [0.11327262527963, 0, 5.0521303301045]] ========================================= Step Time Energy fmax BFGS: 0 15:33:44 5.207771 18.160377 BFGS: 1 15:33:44 1.284173 14.058254 BFGS: 2 15:33:44 -0.756413 11.434118 BFGS: 3 15:33:44 -2.241638 9.469262 BFGS: 4 15:33:44 -3.421892 7.947008 BFGS: 5 15:33:44 -4.399843 6.701634 BFGS: 6 15:33:44 -5.224099 5.594862 BFGS: 7 15:33:44 -5.915498 4.554309 BFGS: 8 15:33:44 -6.482105 3.572263 BFGS: 9 15:33:44 -6.927705 2.656973 BFGS: 10 15:33:44 -7.255448 1.809150 BFGS: 11 15:33:44 -7.469711 1.076232 BFGS: 12 15:33:44 -7.578062 0.671230 BFGS: 13 15:33:44 -7.599835 0.411547 BFGS: 14 15:33:44 -7.606277 0.290779 BFGS: 15 15:33:45 -7.616917 0.269611 BFGS: 16 15:33:45 -7.622287 0.249351 BFGS: 17 15:33:45 -7.629148 0.378085 BFGS: 18 15:33:45 -7.639663 0.473261 BFGS: 19 15:33:45 -7.658099 0.524753 BFGS: 20 15:33:45 -7.678688 0.596614 BFGS: 21 15:33:45 -7.702576 0.769581 BFGS: 22 15:33:45 -7.728112 0.865678 BFGS: 23 15:33:45 -7.754978 0.873741 BFGS: 24 15:33:45 -7.783878 0.795491 BFGS: 25 15:33:45 -7.813718 0.650910 BFGS: 26 15:33:45 -7.841895 0.473513 BFGS: 27 15:33:45 -7.865852 0.452228 BFGS: 28 15:33:45 -7.884035 0.415394 BFGS: 29 15:33:45 -7.896160 0.347815 BFGS: 30 15:33:45 -7.903589 0.268632 BFGS: 31 15:33:45 -7.908892 0.211879 BFGS: 32 15:33:45 -7.917350 0.260498 BFGS: 33 15:33:45 -7.928704 0.313627 BFGS: 34 15:33:45 -7.942187 0.321762 BFGS: 35 15:33:45 -7.960101 0.369387 BFGS: 36 15:33:45 -7.974293 0.273176 BFGS: 37 15:33:45 -7.988600 0.323248 BFGS: 38 15:33:45 -8.002899 0.259446 BFGS: 39 15:33:45 -8.015048 0.242037 BFGS: 40 15:33:45 -8.026813 0.149605 BFGS: 41 15:33:45 -8.031971 0.058100 BFGS: 42 15:33:45 -8.032418 0.037215 BFGS: 43 15:33:45 -8.032521 0.035810 BFGS: 44 15:33:45 -8.032678 0.032697 BFGS: 45 15:33:45 -8.032869 0.043876 BFGS: 46 15:33:45 -8.033348 0.074878 BFGS: 47 15:33:45 -8.033929 0.082272 BFGS: 48 15:33:45 -8.034364 0.051500 BFGS: 49 15:33:45 -8.034495 0.014799 BFGS: 50 15:33:45 -8.034510 0.004240 BFGS: 51 15:33:45 -8.034512 0.003533 BFGS: 52 15:33:45 -8.034513 0.003411 BFGS: 53 15:33:45 -8.034515 0.003633 BFGS: 54 15:33:45 -8.034518 0.005310 BFGS: 55 15:33:45 -8.034524 0.007963 BFGS: 56 15:33:45 -8.034532 0.008526 BFGS: 57 15:33:45 -8.034540 0.005341 BFGS: 58 15:33:45 -8.034542 0.001378 BFGS: 59 15:33:45 -8.034543 0.000299 BFGS: 60 15:33:45 -8.034543 0.000150 BFGS: 61 15:33:45 -8.034543 0.000084 BFGS: 62 15:33:45 -8.034543 0.000039 BFGS: 63 15:33:45 -8.034543 0.000037 BFGS: 64 15:33:45 -8.034543 0.000035 BFGS: 65 15:33:45 -8.034543 0.000035 BFGS: 66 15:33:45 -8.034543 0.000037 BFGS: 67 15:33:45 -8.034543 0.000042 BFGS: 68 15:33:45 -8.034543 0.000037 BFGS: 69 15:33:45 -8.034543 0.000019 BFGS: 70 15:33:45 -8.034543 0.000004 BFGS: 71 15:33:45 -8.034543 0.000000 BFGS: 72 15:33:45 -8.034543 0.000000 BFGS: 73 15:33:45 -8.034543 0.000000 Minimization converged after 73 steps. Maximum force component: 6.658096952678191e-09 eV/Angstrom Maximum stress component: 1.737757057586764e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se'] basis = [[3.50091937e-09 9.48333334e-01 7.50000000e-01] [9.99999996e-01 4.48333334e-01 2.50000000e-01] [1.00000000e+00 2.81666668e-01 7.50000000e-01] [3.99960287e-10 7.81666668e-01 2.50000000e-01]] cellpar = Cell([[3.1735796068450814, 9.550786765134981e-20, -0.03357103889232329], [3.2741049032077936e-19, 9.20065003257094, -3.823240803736754e-17], [0.0561886888774512, -1.8472695719479282e-17, 5.311700600788092]]) forces = [[-6.27790794e-09 2.06101199e-10 -4.69663311e-09] [ 6.27790794e-09 2.06101199e-10 4.69663311e-09] [-1.10537851e-09 -2.06101219e-10 -6.65809695e-09] [ 1.10537851e-09 -2.06101219e-10 6.65809695e-09]] stress = [ 1.63314367e-10 8.42913818e-12 1.73775706e-10 -1.86895415e-27 -7.67176019e-11 -3.27947529e-30] energy per atom = -2.008635675392439 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mP4_4_2a, while relaxed is A_hP2_191_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.