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_000 ==== 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 11:18:04 3.307306 19.3543 BFGS: 1 11:18:04 -1.271851 14.6156 BFGS: 2 11:18:04 -4.269620 13.8217 BFGS: 3 11:18:04 -6.542179 13.1516 BFGS: 4 11:18:04 -8.443848 12.5244 BFGS: 5 11:18:04 -10.115444 11.9328 BFGS: 6 11:18:04 -11.622463 11.3781 BFGS: 7 11:18:04 -12.999617 10.8633 BFGS: 8 11:18:05 -14.266799 10.3795 BFGS: 9 11:18:05 -15.439854 9.9289 BFGS: 10 11:18:05 -16.529292 9.5088 BFGS: 11 11:18:05 -17.543692 9.1168 BFGS: 12 11:18:05 -18.490491 8.7542 BFGS: 13 11:18:05 -19.375528 8.4109 BFGS: 14 11:18:05 -20.204730 8.0877 BFGS: 15 11:18:05 -20.983178 7.7827 BFGS: 16 11:18:05 -21.715585 7.4911 BFGS: 17 11:18:05 -22.406657 7.2192 BFGS: 18 11:18:05 -23.058370 6.9591 BFGS: 19 11:18:05 -23.674281 6.7159 BFGS: 20 11:18:05 -24.256771 6.4763 BFGS: 21 11:18:05 -24.808881 6.2456 BFGS: 22 11:18:05 -25.333928 6.0240 BFGS: 23 11:18:06 -25.832319 5.8102 BFGS: 24 11:18:06 -26.305648 5.6030 BFGS: 25 11:18:06 -26.755394 5.4018 BFGS: 26 11:18:06 -27.182864 5.2061 BFGS: 27 11:18:06 -27.589223 5.0149 BFGS: 28 11:18:06 -27.975523 4.8285 BFGS: 29 11:18:06 -28.342726 4.6463 BFGS: 30 11:18:06 -28.691694 4.4687 BFGS: 31 11:18:06 -29.023095 4.2936 BFGS: 32 11:18:06 -29.337861 4.1221 BFGS: 33 11:18:06 -29.636679 3.9539 BFGS: 34 11:18:06 -29.920197 3.7888 BFGS: 35 11:18:06 -30.189031 3.6264 BFGS: 36 11:18:06 -30.443762 3.4691 BFGS: 37 11:18:06 -30.685227 3.3162 BFGS: 38 11:18:07 -30.913767 3.1673 BFGS: 39 11:18:07 -31.129934 3.0160 BFGS: 40 11:18:07 -31.334004 2.8675 BFGS: 41 11:18:07 -31.526468 2.7221 BFGS: 42 11:18:07 -31.707778 2.5798 BFGS: 43 11:18:07 -31.878358 2.4406 BFGS: 44 11:18:07 -32.038616 2.3045 BFGS: 45 11:18:07 -32.188938 2.1715 BFGS: 46 11:18:07 -32.329693 2.0416 BFGS: 47 11:18:07 -32.461236 1.9148 BFGS: 48 11:18:07 -32.583960 1.7924 BFGS: 49 11:18:07 -32.698149 1.6715 BFGS: 50 11:18:07 -32.804114 1.5538 BFGS: 51 11:18:07 -32.902163 1.4392 BFGS: 52 11:18:08 -32.992596 1.3277 BFGS: 53 11:18:08 -33.075708 1.2194 BFGS: 54 11:18:08 -33.151793 1.1146 BFGS: 55 11:18:08 -33.221173 1.0132 BFGS: 56 11:18:08 -33.284082 0.9137 BFGS: 57 11:18:08 -33.340823 0.8175 BFGS: 58 11:18:08 -33.391678 0.7244 BFGS: 59 11:18:08 -33.436932 0.6345 BFGS: 60 11:18:08 -33.476920 0.5506 BFGS: 61 11:18:08 -33.512096 0.4888 BFGS: 62 11:18:08 -33.542542 0.4549 BFGS: 63 11:18:08 -33.568563 0.4217 BFGS: 64 11:18:08 -33.590474 0.3891 BFGS: 65 11:18:08 -33.608609 0.3568 BFGS: 66 11:18:09 -33.623319 0.3244 BFGS: 67 11:18:09 -33.635001 0.2912 BFGS: 68 11:18:09 -33.644156 0.2589 BFGS: 69 11:18:09 -33.651360 0.2211 BFGS: 70 11:18:09 -33.657265 0.1743 BFGS: 71 11:18:09 -33.662073 0.1280 BFGS: 72 11:18:09 -33.666601 0.1068 BFGS: 73 11:18:09 -33.669927 0.0618 BFGS: 74 11:18:09 -33.671196 0.0195 BFGS: 75 11:18:09 -33.671425 0.0096 BFGS: 76 11:18:09 -33.671437 0.0062 BFGS: 77 11:18:09 -33.671440 0.0050 BFGS: 78 11:18:09 -33.671443 0.0039 BFGS: 79 11:18:09 -33.671444 0.0023 BFGS: 80 11:18:10 -33.671445 0.0018 BFGS: 81 11:18:10 -33.671445 0.0011 BFGS: 82 11:18:10 -33.671445 0.0003 BFGS: 83 11:18:10 -33.671445 0.0001 BFGS: 84 11:18:10 -33.671445 0.0000 BFGS: 85 11:18:10 -33.671445 0.0000 BFGS: 86 11:18:10 -33.671445 0.0000 BFGS: 87 11:18:10 -33.671445 0.0000 BFGS: 88 11:18:10 -33.671445 0.0000 Minimization converged after 88 steps. Maximum force component: 2.324838078125725e-09 eV/Angstrom Maximum stress component: 4.3040104789115024e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'Cs', 'Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F'] basis = [[2.47920217e-33 3.93012157e-31 9.18178190e-01] [7.06614261e-33 4.91265196e-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 1.96506078e-31 6.71767176e-01] [0.00000000e+00 0.00000000e+00 3.28232824e-01] [5.00000000e-01 5.00000000e-01 1.71767176e-01] [5.00000000e-01 5.00000000e-01 8.28232824e-01] [0.00000000e+00 0.00000000e+00 7.88003057e-01] [1.10544899e-33 4.66701936e-31 2.11996943e-01] [5.00000000e-01 5.00000000e-01 2.88003057e-01] [5.00000000e-01 5.00000000e-01 7.11996943e-01]] cellpar = Cell([[4.01443513271485, 7.961705411911031e-36, -1.016603108255202e-29], [-2.819081629110829e-36, 4.014435132714851, -6.542174415090943e-16], [-6.159541775284854e-29, -2.9331533441193355e-15, 25.73808771770894]]) forces = [[ 1.23704338e-32 2.24828460e-26 -1.97283852e-10] [ 2.47408662e-32 -2.24828831e-26 1.97283852e-10] [ 4.72132252e-40 2.24828306e-26 -1.97283852e-10] [ 2.47408662e-32 -2.24829048e-26 1.97283852e-10] [ 9.89634636e-32 -1.46696592e-25 1.28724421e-09] [ 1.97926936e-31 1.46696493e-25 -1.28724421e-09] [-3.08058413e-39 -1.46696394e-25 1.28724421e-09] [ 3.95853870e-31 1.46696394e-25 -1.28724421e-09] [ 2.96890406e-31 2.64942437e-25 -2.32483808e-09] [ 1.97926928e-31 -2.64941942e-25 2.32483808e-09] [-1.97926928e-31 2.64942313e-25 -2.32483808e-09] [-1.97926939e-31 -2.64942288e-25 2.32483808e-09]] stress = [ 6.80027537e-12 6.80027537e-12 4.30401048e-11 4.36687873e-26 -4.21770886e-39 -4.13134772e-54] energy per atom = -2.8059537610942176 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0