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 16:14:59 67.236431 33.4049 BFGS: 1 16:14:59 62.282688 31.2322 BFGS: 2 16:14:59 56.958784 28.8841 BFGS: 3 16:14:59 51.443749 26.4552 BFGS: 4 16:14:59 46.968623 24.4825 BFGS: 5 16:14:59 43.195807 22.8234 BFGS: 6 16:15:00 39.929904 21.3915 BFGS: 7 16:15:00 37.047231 20.1341 BFGS: 8 16:15:00 34.465171 19.0153 BFGS: 9 16:15:00 32.125896 18.0104 BFGS: 10 16:15:00 29.987475 17.1009 BFGS: 11 16:15:00 28.018591 16.2732 BFGS: 12 16:15:00 26.195258 15.5164 BFGS: 13 16:15:00 24.498700 14.8219 BFGS: 14 16:15:00 22.913930 14.1825 BFGS: 15 16:15:00 21.428768 13.5923 BFGS: 16 16:15:00 20.033157 13.0460 BFGS: 17 16:15:00 18.718481 12.5415 BFGS: 18 16:15:00 17.478580 12.0699 BFGS: 19 16:15:00 16.306081 11.6327 BFGS: 20 16:15:00 15.196571 11.2216 BFGS: 21 16:15:01 14.144256 10.8364 BFGS: 22 16:15:01 13.144991 10.4747 BFGS: 23 16:15:01 12.194931 10.1363 BFGS: 24 16:15:01 11.289805 9.8168 BFGS: 25 16:15:01 10.428094 9.5126 BFGS: 26 16:15:01 9.606316 9.2243 BFGS: 27 16:15:01 8.821841 8.9507 BFGS: 28 16:15:01 8.072229 8.6904 BFGS: 29 16:15:01 7.355218 8.4423 BFGS: 30 16:15:01 6.668715 8.2054 BFGS: 31 16:15:01 6.010785 7.9787 BFGS: 32 16:15:01 5.379646 7.7615 BFGS: 33 16:15:01 4.773655 7.5530 BFGS: 34 16:15:01 4.191306 7.3526 BFGS: 35 16:15:01 3.631219 7.1595 BFGS: 36 16:15:01 3.092052 6.9803 BFGS: 37 16:15:02 2.571777 6.7988 BFGS: 38 16:15:02 2.070618 6.6235 BFGS: 39 16:15:02 1.587541 6.4539 BFGS: 40 16:15:02 1.121614 6.2896 BFGS: 41 16:15:02 0.671999 6.1301 BFGS: 42 16:15:02 0.237942 5.9751 BFGS: 43 16:15:02 -0.181327 5.8343 BFGS: 44 16:15:02 -0.586599 5.6860 BFGS: 45 16:15:02 -0.978145 5.5413 BFGS: 46 16:15:02 -1.356474 5.4000 BFGS: 47 16:15:02 -1.722053 5.2619 BFGS: 48 16:15:02 -2.075309 5.1266 BFGS: 49 16:15:02 -2.416638 4.9941 BFGS: 50 16:15:02 -2.746979 4.8641 BFGS: 51 16:15:02 -3.065488 4.7368 BFGS: 52 16:15:03 -3.373112 4.6116 BFGS: 53 16:15:03 -3.670137 4.4885 BFGS: 54 16:15:03 -3.956833 4.3674 BFGS: 55 16:15:03 -4.233457 4.2482 BFGS: 56 16:15:03 -4.500255 4.1338 BFGS: 57 16:15:03 -4.757756 4.0237 BFGS: 58 16:15:03 -5.005935 3.9084 BFGS: 59 16:15:03 -5.245038 3.7947 BFGS: 60 16:15:03 -5.475082 3.6829 BFGS: 61 16:15:03 -5.696344 3.5726 BFGS: 62 16:15:03 -5.909021 3.4639 BFGS: 63 16:15:03 -6.113302 3.3566 BFGS: 64 16:15:03 -6.309373 3.2509 BFGS: 65 16:15:03 -6.497416 3.1466 BFGS: 66 16:15:03 -6.677608 3.0438 BFGS: 67 16:15:04 -6.850125 2.9423 BFGS: 68 16:15:04 -7.015137 2.8423 BFGS: 69 16:15:04 -7.172814 2.7437 BFGS: 70 16:15:04 -7.323320 2.6465 BFGS: 71 16:15:04 -7.466818 2.5507 BFGS: 72 16:15:04 -7.603469 2.4562 BFGS: 73 16:15:04 -7.733432 2.3631 BFGS: 74 16:15:04 -7.857441 2.2908 BFGS: 75 16:15:04 -7.975583 2.1979 BFGS: 76 16:15:04 -8.087339 2.1065 BFGS: 77 16:15:04 -8.192917 2.0232 BFGS: 78 16:15:04 -8.292630 1.9334 BFGS: 79 16:15:04 -8.386441 1.8460 BFGS: 80 16:15:04 -8.474500 1.7601 BFGS: 81 16:15:04 -8.556964 1.6757 BFGS: 82 16:15:05 -8.633989 1.5928 BFGS: 83 16:15:05 -8.705729 1.5113 BFGS: 84 16:15:05 -8.772334 1.4312 BFGS: 85 16:15:05 -8.833957 1.3524 BFGS: 86 16:15:05 -8.890746 1.2749 BFGS: 87 16:15:05 -8.942855 1.1986 BFGS: 88 16:15:05 -8.990437 1.1233 BFGS: 89 16:15:05 -9.033655 1.0490 BFGS: 90 16:15:05 -9.072680 0.9754 BFGS: 91 16:15:05 -9.107702 0.9026 BFGS: 92 16:15:05 -9.138943 0.8300 BFGS: 93 16:15:05 -9.166683 0.7574 BFGS: 94 16:15:05 -9.191309 0.6841 BFGS: 95 16:15:05 -9.213153 0.6101 BFGS: 96 16:15:05 -9.231478 0.5422 BFGS: 97 16:15:05 -9.248304 0.5530 BFGS: 98 16:15:06 -9.265600 0.5833 BFGS: 99 16:15:06 -9.284929 0.6078 BFGS: 100 16:15:06 -9.307245 0.6266 BFGS: 101 16:15:06 -9.332975 0.6401 BFGS: 102 16:15:06 -9.362187 0.6484 BFGS: 103 16:15:06 -9.394731 0.6516 BFGS: 104 16:15:06 -9.430325 0.6496 BFGS: 105 16:15:06 -9.468590 0.6421 BFGS: 106 16:15:06 -9.509052 0.6289 BFGS: 107 16:15:06 -9.548847 0.6106 BFGS: 108 16:15:06 -9.584975 0.5892 BFGS: 109 16:15:06 -9.618053 0.5653 BFGS: 110 16:15:06 -9.648469 0.5391 BFGS: 111 16:15:06 -9.676487 0.5110 BFGS: 112 16:15:06 -9.702295 0.4813 BFGS: 113 16:15:07 -9.726034 0.4500 BFGS: 114 16:15:07 -9.747820 0.4175 BFGS: 115 16:15:07 -9.767753 0.3838 BFGS: 116 16:15:07 -9.785926 0.3491 BFGS: 117 16:15:07 -9.802428 0.3135 BFGS: 118 16:15:07 -9.817351 0.3296 BFGS: 119 16:15:07 -9.830794 0.3520 BFGS: 120 16:15:07 -9.842865 0.3716 BFGS: 121 16:15:07 -9.853685 0.3881 BFGS: 122 16:15:07 -9.863395 0.4010 BFGS: 123 16:15:07 -9.872161 0.4096 BFGS: 124 16:15:07 -9.880180 0.4131 BFGS: 125 16:15:07 -9.887688 0.4103 BFGS: 126 16:15:07 -9.894973 0.3996 BFGS: 127 16:15:07 -9.902382 0.3786 BFGS: 128 16:15:08 -9.910355 0.3432 BFGS: 129 16:15:08 -9.919497 0.2846 BFGS: 130 16:15:08 -9.929740 0.1888 BFGS: 131 16:15:08 -9.937843 0.0978 BFGS: 132 16:15:08 -9.942206 0.0488 BFGS: 133 16:15:08 -9.943859 0.0268 BFGS: 134 16:15:08 -9.944084 0.0199 BFGS: 135 16:15:08 -9.944138 0.0168 BFGS: 136 16:15:08 -9.944211 0.0176 BFGS: 137 16:15:08 -9.944293 0.0191 BFGS: 138 16:15:08 -9.944352 0.0153 BFGS: 139 16:15:08 -9.944385 0.0096 BFGS: 140 16:15:08 -9.944410 0.0062 BFGS: 141 16:15:08 -9.944435 0.0060 BFGS: 142 16:15:08 -9.944450 0.0057 BFGS: 143 16:15:09 -9.944455 0.0049 BFGS: 144 16:15:09 -9.944458 0.0041 BFGS: 145 16:15:09 -9.944463 0.0028 BFGS: 146 16:15:09 -9.944469 0.0028 BFGS: 147 16:15:09 -9.944472 0.0016 BFGS: 148 16:15:09 -9.944473 0.0012 BFGS: 149 16:15:09 -9.944473 0.0010 BFGS: 150 16:15:09 -9.944474 0.0008 BFGS: 151 16:15:09 -9.944474 0.0005 BFGS: 152 16:15:09 -9.944474 0.0003 BFGS: 153 16:15:09 -9.944474 0.0001 BFGS: 154 16:15:09 -9.944474 0.0000 BFGS: 155 16:15:09 -9.944474 0.0000 BFGS: 156 16:15:09 -9.944474 0.0000 BFGS: 157 16:15:09 -9.944474 0.0000 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.