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 16:25:30 5.207771 18.1604 BFGS: 1 16:25:30 1.284173 14.0583 BFGS: 2 16:25:30 -0.756413 11.4341 BFGS: 3 16:25:30 -2.241638 9.4693 BFGS: 4 16:25:30 -3.421892 7.9470 BFGS: 5 16:25:30 -4.399843 6.7016 BFGS: 6 16:25:30 -5.224099 5.5949 BFGS: 7 16:25:30 -5.915498 4.5543 BFGS: 8 16:25:30 -6.482105 3.5723 BFGS: 9 16:25:30 -6.927705 2.6570 BFGS: 10 16:25:30 -7.255448 1.8092 BFGS: 11 16:25:30 -7.469711 1.0762 BFGS: 12 16:25:30 -7.578062 0.6712 BFGS: 13 16:25:30 -7.599835 0.4115 BFGS: 14 16:25:30 -7.606277 0.2908 BFGS: 15 16:25:30 -7.616917 0.2696 BFGS: 16 16:25:30 -7.622287 0.2494 BFGS: 17 16:25:30 -7.629148 0.3781 BFGS: 18 16:25:30 -7.639663 0.4733 BFGS: 19 16:25:30 -7.658099 0.5248 BFGS: 20 16:25:30 -7.678688 0.5966 BFGS: 21 16:25:30 -7.702576 0.7696 BFGS: 22 16:25:30 -7.728112 0.8657 BFGS: 23 16:25:30 -7.754978 0.8737 BFGS: 24 16:25:30 -7.783878 0.7955 BFGS: 25 16:25:30 -7.813718 0.6509 BFGS: 26 16:25:30 -7.841895 0.4735 BFGS: 27 16:25:30 -7.865852 0.4522 BFGS: 28 16:25:30 -7.884035 0.4154 BFGS: 29 16:25:30 -7.896160 0.3478 BFGS: 30 16:25:30 -7.903589 0.2686 BFGS: 31 16:25:30 -7.908892 0.2119 BFGS: 32 16:25:30 -7.917350 0.2605 BFGS: 33 16:25:30 -7.928704 0.3136 BFGS: 34 16:25:30 -7.942187 0.3218 BFGS: 35 16:25:30 -7.960101 0.3694 BFGS: 36 16:25:30 -7.974293 0.2732 BFGS: 37 16:25:30 -7.988600 0.3232 BFGS: 38 16:25:30 -8.002899 0.2594 BFGS: 39 16:25:30 -8.015048 0.2420 BFGS: 40 16:25:30 -8.026813 0.1496 BFGS: 41 16:25:30 -8.031971 0.0581 BFGS: 42 16:25:30 -8.032418 0.0372 BFGS: 43 16:25:30 -8.032521 0.0358 BFGS: 44 16:25:30 -8.032678 0.0327 BFGS: 45 16:25:30 -8.032869 0.0439 BFGS: 46 16:25:30 -8.033348 0.0749 BFGS: 47 16:25:30 -8.033929 0.0823 BFGS: 48 16:25:30 -8.034364 0.0515 BFGS: 49 16:25:30 -8.034495 0.0148 BFGS: 50 16:25:30 -8.034510 0.0042 BFGS: 51 16:25:30 -8.034512 0.0035 BFGS: 52 16:25:30 -8.034513 0.0034 BFGS: 53 16:25:30 -8.034515 0.0036 BFGS: 54 16:25:30 -8.034518 0.0053 BFGS: 55 16:25:30 -8.034524 0.0080 BFGS: 56 16:25:30 -8.034532 0.0085 BFGS: 57 16:25:30 -8.034540 0.0053 BFGS: 58 16:25:30 -8.034542 0.0014 BFGS: 59 16:25:30 -8.034543 0.0003 BFGS: 60 16:25:30 -8.034543 0.0002 BFGS: 61 16:25:30 -8.034543 0.0001 BFGS: 62 16:25:30 -8.034543 0.0000 BFGS: 63 16:25:30 -8.034543 0.0000 BFGS: 64 16:25:30 -8.034543 0.0000 BFGS: 65 16:25:30 -8.034543 0.0000 BFGS: 66 16:25:30 -8.034543 0.0000 BFGS: 67 16:25:30 -8.034543 0.0000 BFGS: 68 16:25:30 -8.034543 0.0000 BFGS: 69 16:25:30 -8.034543 0.0000 BFGS: 70 16:25:30 -8.034543 0.0000 BFGS: 71 16:25:30 -8.034543 0.0000 BFGS: 72 16:25:30 -8.034543 0.0000 BFGS: 73 16:25:30 -8.034543 0.0000 Minimization converged after 73 steps. Maximum force component: 6.6580999910463576e-09 eV/Angstrom Maximum stress component: 1.7377592733903546e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se'] basis = [[3.50091961e-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] [3.99959843e-10 7.81666668e-01 2.50000000e-01]] cellpar = Cell([[3.1735796068450823, 3.1005014914708184e-20, -0.03357103889233398], [-2.8361920212407424e-19, 9.20065003257094, -2.3810046426481512e-17], [0.05618868887746988, -1.289417824888499e-17, 5.311700600788093]]) forces = [[-6.27790878e-09 2.06099447e-10 -4.69663661e-09] [ 6.27790878e-09 2.06099447e-10 4.69663661e-09] [-1.10537933e-09 -2.06099456e-10 -6.65809999e-09] [ 1.10537933e-09 -2.06099456e-10 6.65809999e-09]] stress = [ 1.63314923e-10 8.42925540e-12 1.73775927e-10 -2.33065220e-30 -7.67175955e-11 2.84083089e-30] energy per atom = -2.008635675392438 =============================================== 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.