element(s): ['Br', 'Cl'] AFLOW prototype label: AB_oC8_36_a_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5398', '0.6688639', '1.0385819', '0.00074690504', '0.87610833', '0.27982258', '0.12389167'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'Cl'] representative atom coordinates = [[0.0000000e+00 7.4690504e-04 8.7610833e-01] [0.0000000e+00 2.7982258e-01 1.2389167e-01]] spacegroup = 36 cell = [[7.5398, 0, 0], [0, 5.0431, 0], [0, 0, 7.8307]] ========================================= Step Time Energy fmax BFGS: 0 10:52:58 67.236431 33.404914 BFGS: 1 10:52:58 62.282688 31.232211 BFGS: 2 10:52:58 56.958784 28.884072 BFGS: 3 10:52:58 51.443749 26.455156 BFGS: 4 10:52:58 46.968623 24.482517 BFGS: 5 10:52:58 43.195807 22.823405 BFGS: 6 10:52:59 39.929904 21.391538 BFGS: 7 10:52:59 37.047231 20.134092 BFGS: 8 10:52:59 34.465171 19.015344 BFGS: 9 10:52:59 32.125896 18.010354 BFGS: 10 10:52:59 29.987475 17.100888 BFGS: 11 10:52:59 28.018591 16.273152 BFGS: 12 10:52:59 26.195258 15.516370 BFGS: 13 10:52:59 24.498700 14.821878 BFGS: 14 10:52:59 22.913930 14.182529 BFGS: 15 10:52:59 21.428768 13.592294 BFGS: 16 10:52:59 20.033157 13.045992 BFGS: 17 10:52:59 18.718481 12.541466 BFGS: 18 10:52:59 17.478580 12.069894 BFGS: 19 10:52:59 16.306081 11.632708 BFGS: 20 10:52:59 15.196571 11.221596 BFGS: 21 10:53:00 14.144256 10.836418 BFGS: 22 10:53:00 13.144991 10.474685 BFGS: 23 10:53:00 12.194931 10.136266 BFGS: 24 10:53:00 11.289805 9.816814 BFGS: 25 10:53:00 10.428094 9.512565 BFGS: 26 10:53:00 9.606316 9.224337 BFGS: 27 10:53:00 8.821841 8.950704 BFGS: 28 10:53:00 8.072229 8.690400 BFGS: 29 10:53:00 7.355218 8.442295 BFGS: 30 10:53:00 6.668715 8.205374 BFGS: 31 10:53:00 6.010785 7.978727 BFGS: 32 10:53:00 5.379646 7.761532 BFGS: 33 10:53:00 4.773655 7.553043 BFGS: 34 10:53:00 4.191306 7.352586 BFGS: 35 10:53:00 3.631219 7.159543 BFGS: 36 10:53:01 3.092052 6.980347 BFGS: 37 10:53:01 2.571777 6.798793 BFGS: 38 10:53:01 2.070618 6.623475 BFGS: 39 10:53:01 1.587541 6.453892 BFGS: 40 10:53:01 1.121614 6.289581 BFGS: 41 10:53:01 0.671999 6.130122 BFGS: 42 10:53:01 0.237942 5.975136 BFGS: 43 10:53:01 -0.181327 5.834285 BFGS: 44 10:53:01 -0.586599 5.685993 BFGS: 45 10:53:01 -0.978145 5.541333 BFGS: 46 10:53:01 -1.356474 5.400041 BFGS: 47 10:53:01 -1.722053 5.261881 BFGS: 48 10:53:01 -2.075309 5.126638 BFGS: 49 10:53:01 -2.416638 4.994117 BFGS: 50 10:53:01 -2.746979 4.864144 BFGS: 51 10:53:02 -3.065488 4.736786 BFGS: 52 10:53:02 -3.373112 4.611624 BFGS: 53 10:53:02 -3.670137 4.488541 BFGS: 54 10:53:02 -3.956833 4.367429 BFGS: 55 10:53:02 -4.233457 4.248194 BFGS: 56 10:53:02 -4.500255 4.133794 BFGS: 57 10:53:02 -4.757756 4.023701 BFGS: 58 10:53:02 -5.005935 3.908373 BFGS: 59 10:53:02 -5.245038 3.794748 BFGS: 60 10:53:02 -5.475082 3.682879 BFGS: 61 10:53:02 -5.696344 3.572593 BFGS: 62 10:53:02 -5.909021 3.463853 BFGS: 63 10:53:02 -6.113302 3.356626 BFGS: 64 10:53:02 -6.309373 3.250884 BFGS: 65 10:53:03 -6.497416 3.146603 BFGS: 66 10:53:03 -6.677608 3.043764 BFGS: 67 10:53:03 -6.850125 2.942349 BFGS: 68 10:53:03 -7.015137 2.842344 BFGS: 69 10:53:03 -7.172814 2.743737 BFGS: 70 10:53:03 -7.323320 2.646517 BFGS: 71 10:53:03 -7.466818 2.550678 BFGS: 72 10:53:03 -7.603469 2.456210 BFGS: 73 10:53:03 -7.733432 2.363108 BFGS: 74 10:53:03 -7.857441 2.290801 BFGS: 75 10:53:03 -7.975583 2.197909 BFGS: 76 10:53:03 -8.087339 2.106511 BFGS: 77 10:53:03 -8.192917 2.023224 BFGS: 78 10:53:03 -8.292630 1.933384 BFGS: 79 10:53:03 -8.386441 1.845965 BFGS: 80 10:53:03 -8.474500 1.760089 BFGS: 81 10:53:04 -8.556964 1.675721 BFGS: 82 10:53:04 -8.633989 1.592820 BFGS: 83 10:53:04 -8.705729 1.511341 BFGS: 84 10:53:04 -8.772334 1.431236 BFGS: 85 10:53:04 -8.833957 1.352448 BFGS: 86 10:53:04 -8.890746 1.274912 BFGS: 87 10:53:04 -8.942855 1.198551 BFGS: 88 10:53:04 -8.990437 1.123269 BFGS: 89 10:53:04 -9.033655 1.048951 BFGS: 90 10:53:04 -9.072680 0.975446 BFGS: 91 10:53:04 -9.107702 0.902555 BFGS: 92 10:53:04 -9.138943 0.830002 BFGS: 93 10:53:04 -9.166683 0.757384 BFGS: 94 10:53:04 -9.191309 0.684070 BFGS: 95 10:53:04 -9.213153 0.610072 BFGS: 96 10:53:05 -9.231478 0.542248 BFGS: 97 10:53:05 -9.248304 0.553026 BFGS: 98 10:53:05 -9.265600 0.583347 BFGS: 99 10:53:05 -9.284929 0.607798 BFGS: 100 10:53:05 -9.307245 0.626631 BFGS: 101 10:53:05 -9.332975 0.640112 BFGS: 102 10:53:05 -9.362187 0.648423 BFGS: 103 10:53:05 -9.394731 0.651611 BFGS: 104 10:53:05 -9.430325 0.649582 BFGS: 105 10:53:05 -9.468590 0.642113 BFGS: 106 10:53:05 -9.509052 0.628870 BFGS: 107 10:53:05 -9.548847 0.610588 BFGS: 108 10:53:05 -9.584975 0.589210 BFGS: 109 10:53:05 -9.618053 0.565254 BFGS: 110 10:53:05 -9.648469 0.539094 BFGS: 111 10:53:05 -9.676487 0.511023 BFGS: 112 10:53:06 -9.702295 0.481273 BFGS: 113 10:53:06 -9.726034 0.450041 BFGS: 114 10:53:06 -9.747820 0.417498 BFGS: 115 10:53:06 -9.767753 0.383796 BFGS: 116 10:53:06 -9.785926 0.349073 BFGS: 117 10:53:06 -9.802428 0.313459 BFGS: 118 10:53:06 -9.817351 0.329605 BFGS: 119 10:53:06 -9.830794 0.351976 BFGS: 120 10:53:06 -9.842865 0.371628 BFGS: 121 10:53:06 -9.853685 0.388149 BFGS: 122 10:53:06 -9.863395 0.401028 BFGS: 123 10:53:06 -9.872161 0.409621 BFGS: 124 10:53:06 -9.880180 0.413085 BFGS: 125 10:53:06 -9.887688 0.410281 BFGS: 126 10:53:06 -9.894973 0.399603 BFGS: 127 10:53:07 -9.902382 0.378620 BFGS: 128 10:53:07 -9.910355 0.343203 BFGS: 129 10:53:07 -9.919497 0.284595 BFGS: 130 10:53:07 -9.929740 0.188839 BFGS: 131 10:53:07 -9.937843 0.097766 BFGS: 132 10:53:07 -9.942206 0.048831 BFGS: 133 10:53:07 -9.943859 0.026759 BFGS: 134 10:53:07 -9.944084 0.019925 BFGS: 135 10:53:07 -9.944138 0.016807 BFGS: 136 10:53:07 -9.944211 0.017574 BFGS: 137 10:53:07 -9.944293 0.019142 BFGS: 138 10:53:07 -9.944352 0.015268 BFGS: 139 10:53:07 -9.944385 0.009618 BFGS: 140 10:53:07 -9.944410 0.006170 BFGS: 141 10:53:07 -9.944435 0.005962 BFGS: 142 10:53:08 -9.944450 0.005673 BFGS: 143 10:53:08 -9.944455 0.004921 BFGS: 144 10:53:08 -9.944458 0.004102 BFGS: 145 10:53:08 -9.944463 0.002813 BFGS: 146 10:53:08 -9.944469 0.002846 BFGS: 147 10:53:08 -9.944472 0.001591 BFGS: 148 10:53:08 -9.944473 0.001205 BFGS: 149 10:53:08 -9.944473 0.001038 BFGS: 150 10:53:08 -9.944474 0.000802 BFGS: 151 10:53:08 -9.944474 0.000514 BFGS: 152 10:53:08 -9.944474 0.000327 BFGS: 153 10:53:08 -9.944474 0.000094 BFGS: 154 10:53:08 -9.944474 0.000013 BFGS: 155 10:53:08 -9.944474 0.000001 BFGS: 156 10:53:08 -9.944474 0.000000 BFGS: 157 10:53:09 -9.944474 0.000000 Minimization converged after 157 steps. Maximum force component: 3.146078501881089e-10 eV/Angstrom Maximum stress component: 1.6565035777268296e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'Cl', 'Cl', 'Cl', 'Cl'] basis = [[0.00000000e+00 1.00000000e+00 8.75000000e-01] [0.00000000e+00 3.73390208e-12 3.75000000e-01] [5.00000000e-01 5.00000000e-01 8.75000000e-01] [5.00000000e-01 5.00000000e-01 3.75000000e-01] [0.00000000e+00 5.00000000e-01 1.25000000e-01] [0.00000000e+00 5.00000000e-01 6.25000000e-01] [5.00000000e-01 1.85951254e-11 1.25000000e-01] [5.00000000e-01 1.00000000e+00 6.25000000e-01]] cellpar = Cell([7.302228651359238, 7.302228652161051, 10.326910793701883]) forces = [[ 0.00000000e+00 4.76584813e-11 3.14607847e-10] [ 0.00000000e+00 -4.76584813e-11 3.14607847e-10] [ 0.00000000e+00 4.76584813e-11 3.14607847e-10] [ 0.00000000e+00 -4.76584813e-11 3.14607847e-10] [ 0.00000000e+00 -2.38518212e-10 -3.14607850e-10] [ 0.00000000e+00 2.38518212e-10 -3.14607850e-10] [ 0.00000000e+00 -2.38518212e-10 -3.14607850e-10] [ 0.00000000e+00 2.38518212e-10 -3.14607850e-10]] stress = [-1.65650358e-11 3.26113580e-12 -1.60469085e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.2430592845545552 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oC8_36_a_a, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.