element(s): ['Br', 'Cs', 'F'] AFLOW prototype label: ABC_tI12_139_e_e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4172', '4.5202617', '0.93941871', '0.66744265', '0.81569428'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'Cs', 'F'] representative atom coordinates = [[0. 0. 0.93941871] [0. 0. 0.66744265] [0. 0. 0.81569428]] spacegroup = 139 cell = [[4.4172, 0, 0], [0, 4.4172, 0], [0, 0, 19.9669]] ========================================= Step Time Energy fmax BFGS: 0 14:07:55 3.307306 19.354328 BFGS: 1 14:07:55 -1.271851 14.615588 BFGS: 2 14:07:56 -4.269620 13.821658 BFGS: 3 14:07:56 -6.542179 13.151635 BFGS: 4 14:07:56 -8.443848 12.524353 BFGS: 5 14:07:56 -10.115444 11.932827 BFGS: 6 14:07:56 -11.622463 11.378090 BFGS: 7 14:07:56 -12.999617 10.863316 BFGS: 8 14:07:57 -14.266799 10.379479 BFGS: 9 14:07:57 -15.439854 9.928872 BFGS: 10 14:07:58 -16.529292 9.508847 BFGS: 11 14:07:59 -17.543692 9.116823 BFGS: 12 14:08:00 -18.490491 8.754191 BFGS: 13 14:08:00 -19.375528 8.410884 BFGS: 14 14:08:01 -20.204730 8.087724 BFGS: 15 14:08:01 -20.983178 7.782695 BFGS: 16 14:08:02 -21.715585 7.491055 BFGS: 17 14:08:02 -22.406657 7.219163 BFGS: 18 14:08:03 -23.058370 6.959054 BFGS: 19 14:08:04 -23.674281 6.715903 BFGS: 20 14:08:04 -24.256771 6.476310 BFGS: 21 14:08:05 -24.808881 6.245570 BFGS: 22 14:08:06 -25.333928 6.023976 BFGS: 23 14:08:07 -25.832319 5.810166 BFGS: 24 14:08:08 -26.305648 5.603016 BFGS: 25 14:08:08 -26.755394 5.401839 BFGS: 26 14:08:09 -27.182864 5.206054 BFGS: 27 14:08:09 -27.589223 5.014878 BFGS: 28 14:08:10 -27.975523 4.828491 BFGS: 29 14:08:10 -28.342726 4.646256 BFGS: 30 14:08:11 -28.691694 4.468702 BFGS: 31 14:08:11 -29.023095 4.293611 BFGS: 32 14:08:12 -29.337861 4.122051 BFGS: 33 14:08:13 -29.636679 3.953855 BFGS: 34 14:08:14 -29.920197 3.788838 BFGS: 35 14:08:14 -30.189031 3.626430 BFGS: 36 14:08:15 -30.443762 3.469099 BFGS: 37 14:08:16 -30.685227 3.316234 BFGS: 38 14:08:16 -30.913767 3.167301 BFGS: 39 14:08:17 -31.129934 3.015979 BFGS: 40 14:08:17 -31.334004 2.867506 BFGS: 41 14:08:18 -31.526468 2.722098 BFGS: 42 14:08:19 -31.707778 2.579791 BFGS: 43 14:08:19 -31.878358 2.440588 BFGS: 44 14:08:20 -32.038616 2.304484 BFGS: 45 14:08:20 -32.188938 2.171478 BFGS: 46 14:08:20 -32.329693 2.041568 BFGS: 47 14:08:21 -32.461236 1.914752 BFGS: 48 14:08:22 -32.583960 1.792392 BFGS: 49 14:08:22 -32.698149 1.671493 BFGS: 50 14:08:22 -32.804114 1.553800 BFGS: 51 14:08:23 -32.902163 1.439226 BFGS: 52 14:08:23 -32.992596 1.327746 BFGS: 53 14:08:24 -33.075708 1.219352 BFGS: 54 14:08:24 -33.151793 1.114594 BFGS: 55 14:08:24 -33.221173 1.013151 BFGS: 56 14:08:24 -33.284082 0.913697 BFGS: 57 14:08:24 -33.340823 0.817459 BFGS: 58 14:08:24 -33.391678 0.724384 BFGS: 59 14:08:25 -33.436932 0.634474 BFGS: 60 14:08:25 -33.476920 0.550647 BFGS: 61 14:08:25 -33.512096 0.488799 BFGS: 62 14:08:25 -33.542542 0.454878 BFGS: 63 14:08:25 -33.568563 0.421719 BFGS: 64 14:08:26 -33.590474 0.389124 BFGS: 65 14:08:26 -33.608609 0.356826 BFGS: 66 14:08:27 -33.623319 0.324367 BFGS: 67 14:08:27 -33.635001 0.291218 BFGS: 68 14:08:28 -33.644156 0.258860 BFGS: 69 14:08:28 -33.651360 0.221072 BFGS: 70 14:08:29 -33.657265 0.174272 BFGS: 71 14:08:29 -33.662073 0.127966 BFGS: 72 14:08:29 -33.666601 0.106831 BFGS: 73 14:08:30 -33.669927 0.061771 BFGS: 74 14:08:30 -33.671196 0.019536 BFGS: 75 14:08:31 -33.671425 0.009613 BFGS: 76 14:08:31 -33.671437 0.006220 BFGS: 77 14:08:32 -33.671440 0.004982 BFGS: 78 14:08:32 -33.671443 0.003864 BFGS: 79 14:08:33 -33.671444 0.002334 BFGS: 80 14:08:33 -33.671445 0.001812 BFGS: 81 14:08:34 -33.671445 0.001119 BFGS: 82 14:08:34 -33.671445 0.000327 BFGS: 83 14:08:34 -33.671445 0.000071 BFGS: 84 14:08:35 -33.671445 0.000008 BFGS: 85 14:08:35 -33.671445 0.000001 BFGS: 86 14:08:35 -33.671445 0.000000 BFGS: 87 14:08:36 -33.671445 0.000000 BFGS: 88 14:08:36 -33.671445 0.000000 Minimization converged after 88 steps. Maximum force component: 2.3248427970072598e-09 eV/Angstrom Maximum stress component: 4.303987468433369e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'Cs', 'Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F'] basis = [[0.00000000e+00 9.82530392e-32 9.18178190e-01] [0.00000000e+00 7.36897794e-32 8.18218104e-02] [5.00000000e-01 5.00000000e-01 4.18178190e-01] [5.00000000e-01 5.00000000e-01 5.81821810e-01] [0.00000000e+00 4.91265196e-32 6.71767176e-01] [1.68154467e-33 2.70195858e-31 3.28232824e-01] [5.00000000e-01 5.00000000e-01 1.71767176e-01] [5.00000000e-01 5.00000000e-01 8.28232824e-01] [5.27567742e-34 3.43885637e-31 7.88003057e-01] [3.87286835e-34 4.91265196e-32 2.11996943e-01] [5.00000000e-01 5.00000000e-01 2.88003057e-01] [5.00000000e-01 5.00000000e-01 7.11996943e-01]] cellpar = Cell([[4.014435132714848, -1.3969036190650235e-35, 3.509018000069521e-30], [-1.0730844382869933e-35, 4.014435132714853, -4.34757374933045e-16], [1.8478091969743108e-29, -2.189091463128362e-15, 25.73808771770894]]) forces = [[-6.18521681e-33 1.67783974e-26 -1.97270818e-10] [ 1.41626229e-40 -1.67783974e-26 1.97270818e-10] [-1.23704335e-32 1.67783974e-26 -1.97270818e-10] [ 1.23704335e-32 -1.67783974e-26 1.97270818e-10] [-1.11333899e-31 -1.09484501e-25 1.28725394e-09] [-7.42226009e-32 1.09484402e-25 -1.28725394e-09] [-1.97926932e-31 -1.09484303e-25 1.28725394e-09] [-1.23704343e-32 1.09484303e-25 -1.28725394e-09] [-1.42066712e-32 1.97733941e-25 -2.32484280e-09] [ 1.54630433e-32 -1.97733941e-25 2.32484280e-09] [ 2.47408650e-32 1.97733941e-25 -2.32484280e-09] [-3.24723858e-32 -1.97733941e-25 2.32484280e-09]] stress = [ 6.80003104e-12 6.80003104e-12 4.30398747e-11 -2.23820212e-26 1.26526952e-39 -7.02365718e-55] energy per atom = -2.805953761094216 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0