element(s): ['Cl', 'Cs', 'I'] AFLOW prototype label: A2BC_hR4_166_c_a_b Parameter names: ['a', 'c/a', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.5693914', '1.9038597', '0.70585334'] Parameter values for parameter set 1: ['6.4824635', '2.0189431', '0.69632083'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cs', 'I'] representative atom coordinates = [[0. 0. 0.70585334] [0. 0. 0. ] [0. 0. 0.5 ]] spacegroup = 166 cell = [[6.5694, 0, 0], [-3.2847, 5.6892672876215, 0], [0, 0, 12.5072]] ========================================= Step Time Energy fmax BFGS: 0 17:01:40 38.745939 24.310231 BFGS: 1 17:01:40 32.462213 22.177041 BFGS: 2 17:01:41 27.140677 20.316612 BFGS: 3 17:01:41 22.586110 18.685197 BFGS: 4 17:01:41 18.658143 17.249036 BFGS: 5 17:01:42 15.250106 15.980537 BFGS: 6 17:01:42 12.278162 14.855584 BFGS: 7 17:01:43 9.674779 13.857540 BFGS: 8 17:01:43 7.386159 12.957766 BFGS: 9 17:01:43 5.364653 12.144759 BFGS: 10 17:01:44 3.572368 11.404893 BFGS: 11 17:01:45 1.977581 10.726961 BFGS: 12 17:01:46 0.553636 10.101889 BFGS: 13 17:01:48 -0.721942 9.522383 BFGS: 14 17:01:49 -1.868162 8.982601 BFGS: 15 17:01:50 -2.901264 8.480032 BFGS: 16 17:01:50 -3.834472 8.006135 BFGS: 17 17:01:51 -4.680110 7.564841 BFGS: 18 17:01:52 -5.448230 7.144020 BFGS: 19 17:01:52 -6.147411 6.746293 BFGS: 20 17:01:53 -6.785787 6.375893 BFGS: 21 17:01:53 -7.368941 6.016329 BFGS: 22 17:01:53 -7.902293 5.675360 BFGS: 23 17:01:53 -8.390784 5.351496 BFGS: 24 17:01:53 -8.838719 5.043439 BFGS: 25 17:01:53 -9.249950 4.752119 BFGS: 26 17:01:53 -9.627746 4.472188 BFGS: 27 17:01:53 -9.974982 4.205062 BFGS: 28 17:01:53 -10.294249 3.949951 BFGS: 29 17:01:53 -10.587851 3.708221 BFGS: 30 17:01:53 -10.858403 3.497556 BFGS: 31 17:01:53 -11.106245 3.273110 BFGS: 32 17:01:53 -11.334886 3.058211 BFGS: 33 17:01:54 -11.545245 2.852398 BFGS: 34 17:01:54 -11.738651 2.655251 BFGS: 35 17:01:54 -11.916387 2.467077 BFGS: 36 17:01:54 -12.079557 2.286076 BFGS: 37 17:01:54 -12.229036 2.112642 BFGS: 38 17:01:54 -12.365740 1.946456 BFGS: 39 17:01:55 -12.490525 1.787860 BFGS: 40 17:01:55 -12.604171 1.635229 BFGS: 41 17:01:55 -12.707391 1.488945 BFGS: 42 17:01:55 -12.800858 1.348891 BFGS: 43 17:01:56 -12.885206 1.214764 BFGS: 44 17:01:56 -12.961051 1.088026 BFGS: 45 17:01:57 -13.029251 0.972400 BFGS: 46 17:01:57 -13.089968 0.854183 BFGS: 47 17:01:57 -13.143701 0.741146 BFGS: 48 17:01:58 -13.190911 0.633128 BFGS: 49 17:01:58 -13.232041 0.529987 BFGS: 50 17:01:58 -13.267516 0.431600 BFGS: 51 17:01:59 -13.297747 0.368094 BFGS: 52 17:01:59 -13.323143 0.356483 BFGS: 53 17:02:00 -13.344112 0.342481 BFGS: 54 17:02:00 -13.361075 0.325798 BFGS: 55 17:02:01 -13.374535 0.306151 BFGS: 56 17:02:01 -13.385082 0.282280 BFGS: 57 17:02:02 -13.393541 0.252196 BFGS: 58 17:02:02 -13.401298 0.211218 BFGS: 59 17:02:03 -13.409545 0.206540 BFGS: 60 17:02:04 -13.420404 0.201778 BFGS: 61 17:02:04 -13.428579 0.143684 BFGS: 62 17:02:04 -13.432088 0.073566 BFGS: 63 17:02:05 -13.432878 0.072319 BFGS: 64 17:02:06 -13.433569 0.068174 BFGS: 65 17:02:06 -13.434338 0.062594 BFGS: 66 17:02:07 -13.439858 0.067406 BFGS: 67 17:02:08 -13.444839 0.054101 BFGS: 68 17:02:08 -13.447312 0.027088 BFGS: 69 17:02:09 -13.448142 0.002047 BFGS: 70 17:02:10 -13.448144 0.000247 BFGS: 71 17:02:10 -13.448144 0.000005 BFGS: 72 17:02:11 -13.448144 0.000000 BFGS: 73 17:02:11 -13.448144 0.000000 Minimization converged after 73 steps. Maximum force component: 2.0170339704028706e-09 eV/Angstrom Maximum stress component: 3.4766057861732876e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Cs', 'I', 'I', 'I'] basis = [[0.00000000e+00 0.00000000e+00 7.63354555e-01] [1.07833505e-17 1.88251467e-16 2.36645445e-01] [6.66666667e-01 3.33333333e-01 9.66878884e-02] [6.66666667e-01 3.33333333e-01 5.69978778e-01] [3.33333333e-01 6.66666667e-01 4.30021222e-01] [3.33333333e-01 6.66666667e-01 9.03312112e-01] [0.00000000e+00 7.80573644e-17 1.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01]] cellpar = Cell([[6.884102970059166, -4.7112445645964465e-17, 4.159580025020356e-16], [-3.442051485029582, 5.961808054339143, 7.929804626263429e-16], [2.9019421208032173e-16, 3.0089247676355562e-15, 15.38645879812961]]) forces = [[ 3.80421361e-26 3.94444381e-25 2.01703397e-09] [-3.80420701e-26 -3.94444365e-25 -2.01703397e-09] [ 3.80421455e-26 3.94444397e-25 2.01703397e-09] [-3.80421550e-26 -3.94444316e-25 -2.01703397e-09] [ 3.80420607e-26 3.94444414e-25 2.01703397e-09] [-3.80421832e-26 -3.94444332e-25 -2.01703397e-09] [-1.88562490e-32 -3.38681604e-47 -1.73848352e-31] [-1.23744134e-32 -8.23327831e-47 -4.21450549e-31] [-1.88562490e-32 -3.28379420e-47 -1.68580220e-31] [-3.77124979e-32 -1.85181214e-46 -9.48263736e-31] [ 3.77124979e-32 9.86428717e-47 5.05740659e-31] [-1.78845991e-47 -1.85439306e-46 -9.48263736e-31]] stress = [ 3.47660579e-11 3.47660579e-11 -2.78791032e-11 -7.93397958e-27 -9.85888601e-28 -4.71577367e-27] energy per atom = -1.1206786850288901 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cs', 'I'] representative atom coordinates = [[0. 0. 0.69632083] [0. 0. 0. ] [0. 0. 0.5 ]] spacegroup = 166 cell = [[6.4825, 0, 0], [-3.24125, 5.6140096800326, 0], [0, 0, 13.0877]] ========================================= Step Time Energy fmax BFGS: 0 17:02:15 40.742392 24.240502 BFGS: 1 17:02:16 34.204697 22.012792 BFGS: 2 17:02:17 28.477271 20.004688 BFGS: 3 17:02:17 23.425571 18.196748 BFGS: 4 17:02:18 18.956249 16.556354 BFGS: 5 17:02:18 14.984726 15.072576 BFGS: 6 17:02:19 11.451047 13.729716 BFGS: 7 17:02:20 8.306594 12.512082 BFGS: 8 17:02:20 5.511070 11.404591 BFGS: 9 17:02:20 3.030353 10.393893 BFGS: 10 17:02:21 0.834990 9.468770 BFGS: 11 17:02:22 -1.101319 8.620798 BFGS: 12 17:02:23 -2.802347 7.843673 BFGS: 13 17:02:24 -4.290115 7.132552 BFGS: 14 17:02:24 -5.585323 6.483334 BFGS: 15 17:02:25 -6.708639 5.903561 BFGS: 16 17:02:26 -7.677358 5.362824 BFGS: 17 17:02:26 -8.509157 4.873342 BFGS: 18 17:02:26 -9.220781 4.432351 BFGS: 19 17:02:26 -9.827494 4.030566 BFGS: 20 17:02:27 -10.343367 3.665961 BFGS: 21 17:02:28 -10.781095 3.334359 BFGS: 22 17:02:28 -11.152018 3.031921 BFGS: 23 17:02:29 -11.466155 2.755164 BFGS: 24 17:02:30 -11.732259 2.500979 BFGS: 25 17:02:30 -11.957903 2.266622 BFGS: 26 17:02:31 -12.149583 2.049705 BFGS: 27 17:02:31 -12.312857 1.848850 BFGS: 28 17:02:32 -12.452367 1.660870 BFGS: 29 17:02:32 -12.572048 1.484961 BFGS: 30 17:02:32 -12.675185 1.320024 BFGS: 31 17:02:32 -12.764525 1.164935 BFGS: 32 17:02:32 -12.842345 1.018836 BFGS: 33 17:02:32 -12.910647 0.891571 BFGS: 34 17:02:33 -12.972396 0.761041 BFGS: 35 17:02:33 -13.027838 0.661352 BFGS: 36 17:02:33 -13.077392 0.645441 BFGS: 37 17:02:33 -13.121939 0.625507 BFGS: 38 17:02:33 -13.162210 0.601521 BFGS: 39 17:02:33 -13.198812 0.573398 BFGS: 40 17:02:33 -13.232249 0.540984 BFGS: 41 17:02:33 -13.262941 0.504023 BFGS: 42 17:02:34 -13.291231 0.461856 BFGS: 43 17:02:34 -13.317413 0.414107 BFGS: 44 17:02:35 -13.341720 0.359676 BFGS: 45 17:02:36 -13.364329 0.296144 BFGS: 46 17:02:37 -13.385339 0.268843 BFGS: 47 17:02:38 -13.402831 0.270360 BFGS: 48 17:02:39 -13.412251 0.235072 BFGS: 49 17:02:40 -13.418972 0.167306 BFGS: 50 17:02:41 -13.422480 0.098945 BFGS: 51 17:02:41 -13.423589 0.080346 BFGS: 52 17:02:42 -13.424577 0.075764 BFGS: 53 17:02:42 -13.425868 0.084495 BFGS: 54 17:02:43 -13.431738 0.102213 BFGS: 55 17:02:44 -13.438332 0.097751 BFGS: 56 17:02:44 -13.444058 0.065322 BFGS: 57 17:02:44 -13.447796 0.020646 BFGS: 58 17:02:44 -13.448142 0.002368 BFGS: 59 17:02:44 -13.448144 0.000193 BFGS: 60 17:02:44 -13.448144 0.000009 BFGS: 61 17:02:44 -13.448144 0.000000 BFGS: 62 17:02:45 -13.448144 0.000000 Minimization converged after 62 steps. Maximum force component: 4.440294012394525e-09 eV/Angstrom Maximum stress component: 3.748809291286727e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Cs', 'I', 'I', 'I'] basis = [[2.40221607e-17 4.80443214e-17 7.63354555e-01] [3.91223108e-17 1.89266924e-16 2.36645445e-01] [6.66666667e-01 3.33333333e-01 9.66878883e-02] [6.66666667e-01 3.33333333e-01 5.69978778e-01] [3.33333333e-01 6.66666667e-01 4.30021222e-01] [3.33333333e-01 6.66666667e-01 9.03312112e-01] [8.34353167e-17 1.58207497e-16 2.03590796e-16] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01]] cellpar = Cell([[6.884102968734618, 2.7548786054618806e-17, 6.030846234526563e-17], [-3.442051484367309, 5.961808053192054, 1.0028353735133929e-16], [1.1744237805106153e-16, 1.2277310500494146e-15, 15.386458801475447]]) forces = [[ 3.38920914e-26 3.54304256e-25 4.44029401e-09] [-3.38921103e-26 -3.54304256e-25 -4.44029401e-09] [ 3.38921291e-26 3.54304191e-25 4.44029401e-09] [-3.38920914e-26 -3.54304256e-25 -4.44029401e-09] [ 3.38920914e-26 3.54304256e-25 4.44029401e-09] [-3.38920914e-26 -3.54304256e-25 -4.44029401e-09] [ 2.82843734e-32 8.16499531e-33 3.16087912e-31] [ 3.77124979e-32 6.87667492e-48 8.42901098e-32] [ 2.82843734e-32 1.63299906e-32 3.16087912e-31] [-3.77124979e-32 -6.53199625e-32 3.37160439e-31] [-3.77124979e-32 -6.53199625e-32 3.16087912e-32] [-3.77124979e-32 -6.53199625e-32 3.37160439e-31]] stress = [ 2.47646805e-11 2.47646805e-11 3.74880929e-11 -1.36597703e-27 -2.19816781e-29 1.53177792e-27] energy per atom = -1.1206786850288908 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0