element(s): ['Cl', 'Cs', 'Li'] AFLOW prototype label: A3BC2_oP24_60_cd_c_d Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.6923', '0.58935733', '0.543747', '0.31161091', '0.79806773', '0.24864304', '0.60498361', '0.060993629', '0.31552303', '0.85192564', '0.2392052'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cs', 'Li'] representative atom coordinates = [[0. 0.31161091 0.25 ] [0.24864304 0.60498361 0.06099363] [0. 0.79806773 0.25 ] [0.31552303 0.85192564 0.2392052 ]] spacegroup = 60 cell = [[12.6923, 0, 0], [0, 7.4803, 0], [0, 0, 6.9014]] ========================================= Step Time Energy fmax BFGS: 0 09:15:44 -164.202275 8.162798 BFGS: 1 09:15:44 -165.306027 8.140950 BFGS: 2 09:15:44 -166.378577 8.104007 BFGS: 3 09:15:44 -167.425834 8.061335 BFGS: 4 09:15:44 -168.450625 8.014930 BFGS: 5 09:15:44 -169.455291 7.965804 BFGS: 6 09:15:45 -170.442090 7.913822 BFGS: 7 09:15:45 -171.412176 7.866293 BFGS: 8 09:15:45 -172.366066 7.811496 BFGS: 9 09:15:45 -173.305611 7.753470 BFGS: 10 09:15:45 -174.231127 7.694534 BFGS: 11 09:15:45 -175.143192 7.632929 BFGS: 12 09:15:45 -176.042380 7.569826 BFGS: 13 09:15:45 -176.929178 7.503179 BFGS: 14 09:15:45 -177.804399 7.437599 BFGS: 15 09:15:45 -178.668296 7.366615 BFGS: 16 09:15:45 -179.522104 7.292923 BFGS: 17 09:15:45 -180.366727 7.217538 BFGS: 18 09:15:45 -181.200845 7.140475 BFGS: 19 09:15:45 -182.025002 7.058690 BFGS: 20 09:15:45 -182.839569 6.977199 BFGS: 21 09:15:45 -183.644495 6.894394 BFGS: 22 09:15:45 -184.440594 6.808373 BFGS: 23 09:15:45 -185.228074 6.715310 BFGS: 24 09:15:45 -186.007437 6.618464 BFGS: 25 09:15:45 -186.779392 6.521220 BFGS: 26 09:15:45 -187.544465 6.418250 BFGS: 27 09:15:45 -188.302552 6.310763 BFGS: 28 09:15:45 -189.054261 6.200700 BFGS: 29 09:15:45 -189.800439 6.087741 BFGS: 30 09:15:45 -190.541180 5.968494 BFGS: 31 09:15:45 -191.276888 5.846437 BFGS: 32 09:15:45 -192.009247 5.724087 BFGS: 33 09:15:45 -192.737145 5.593971 BFGS: 34 09:15:45 -193.461157 5.460249 BFGS: 35 09:15:45 -194.182178 5.318689 BFGS: 36 09:15:45 -194.900498 5.172098 BFGS: 37 09:15:45 -195.616546 5.020861 BFGS: 38 09:15:45 -196.331486 4.876902 BFGS: 39 09:15:45 -197.044501 4.716047 BFGS: 40 09:15:45 -197.755475 4.551000 BFGS: 41 09:15:45 -198.456979 4.391239 BFGS: 42 09:15:45 -199.150335 4.292272 BFGS: 43 09:15:45 -199.835938 4.190805 BFGS: 44 09:15:45 -200.514791 4.087289 BFGS: 45 09:15:45 -201.187888 3.981756 BFGS: 46 09:15:45 -201.856476 3.874871 BFGS: 47 09:15:45 -202.521985 3.766323 BFGS: 48 09:15:46 -203.185834 3.651328 BFGS: 49 09:15:46 -203.848304 3.536527 BFGS: 50 09:15:46 -204.510410 3.413595 BFGS: 51 09:15:46 -205.173330 3.286731 BFGS: 52 09:15:46 -205.838245 3.156548 BFGS: 53 09:15:46 -206.506440 3.020115 BFGS: 54 09:15:46 -207.178446 2.878482 BFGS: 55 09:15:46 -207.855152 2.730851 BFGS: 56 09:15:46 -208.537574 2.579724 BFGS: 57 09:15:46 -209.225913 2.418248 BFGS: 58 09:15:46 -209.920856 2.251589 BFGS: 59 09:15:46 -210.622556 2.078964 BFGS: 60 09:15:46 -211.330839 1.897475 BFGS: 61 09:15:46 -212.045839 1.707728 BFGS: 62 09:15:46 -212.767761 1.630675 BFGS: 63 09:15:46 -213.496191 1.689647 BFGS: 64 09:15:46 -214.229435 1.750362 BFGS: 65 09:15:46 -214.966832 1.813265 BFGS: 66 09:15:46 -215.707073 1.874227 BFGS: 67 09:15:46 -216.448577 1.934270 BFGS: 68 09:15:46 -217.189357 1.994574 BFGS: 69 09:15:46 -217.926011 2.049190 BFGS: 70 09:15:46 -218.656270 2.097613 BFGS: 71 09:15:46 -219.376294 2.137528 BFGS: 72 09:15:46 -220.080584 2.290832 BFGS: 73 09:15:46 -220.761587 2.659180 BFGS: 74 09:15:46 -221.409746 3.045010 BFGS: 75 09:15:46 -222.011844 3.446361 BFGS: 76 09:15:46 -222.549945 3.846839 BFGS: 77 09:15:46 -222.995367 4.268469 BFGS: 78 09:15:46 -223.291933 4.603920 BFGS: 79 09:15:47 -223.524960 4.547005 BFGS: 80 09:15:47 -224.133695 4.331240 BFGS: 81 09:15:47 -224.592657 3.882990 BFGS: 82 09:15:47 -224.971711 3.364961 BFGS: 83 09:15:47 -225.303193 2.815185 BFGS: 84 09:15:47 -225.594527 2.256722 BFGS: 85 09:15:47 -225.847197 1.719389 BFGS: 86 09:15:47 -226.061128 1.330194 BFGS: 87 09:15:47 -226.234496 0.939378 BFGS: 88 09:15:47 -226.365602 0.534607 BFGS: 89 09:15:47 -226.445693 0.512121 BFGS: 90 09:15:47 -226.490649 0.928851 BFGS: 91 09:15:47 -226.525744 1.106749 BFGS: 92 09:15:47 -226.601900 1.243490 BFGS: 93 09:15:47 -226.694509 1.208494 BFGS: 94 09:15:47 -226.764453 1.060123 BFGS: 95 09:15:47 -226.821498 0.848139 BFGS: 96 09:15:47 -226.867282 0.739178 BFGS: 97 09:15:47 -226.901751 0.661735 BFGS: 98 09:15:47 -226.924591 0.531249 BFGS: 99 09:15:47 -226.934984 0.374364 BFGS: 100 09:15:47 -226.941775 0.255131 BFGS: 101 09:15:47 -226.948909 0.179607 BFGS: 102 09:15:47 -226.950978 0.151477 BFGS: 103 09:15:47 -226.951914 0.144700 BFGS: 104 09:15:47 -226.952556 0.130096 BFGS: 105 09:15:47 -226.953276 0.103960 BFGS: 106 09:15:47 -226.953946 0.067840 BFGS: 107 09:15:48 -226.954386 0.045358 BFGS: 108 09:15:48 -226.954992 0.039803 BFGS: 109 09:15:48 -226.955361 0.054437 BFGS: 110 09:15:48 -226.955794 0.055404 BFGS: 111 09:15:48 -226.956092 0.057777 BFGS: 112 09:15:48 -226.956322 0.065024 BFGS: 113 09:15:48 -226.956517 0.063674 BFGS: 114 09:15:48 -226.956766 0.050572 BFGS: 115 09:15:48 -226.956911 0.043506 BFGS: 116 09:15:48 -226.957292 0.023088 BFGS: 117 09:15:48 -226.957323 0.010709 BFGS: 118 09:15:48 -226.957332 0.001264 BFGS: 119 09:15:48 -226.957332 0.000531 BFGS: 120 09:15:48 -226.957332 0.000018 BFGS: 121 09:15:48 -226.957332 0.000005 BFGS: 122 09:15:48 -226.957332 0.000000 BFGS: 123 09:15:48 -226.957332 0.000000 BFGS: 124 09:15:49 -226.957332 0.000000 Minimization converged after 124 steps. Maximum force component: 2.8029261094256705e-09 eV/Angstrom Maximum stress component: 2.3557710683376993e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 2.08217190e-01 2.50000000e-01] [5.00000000e-01 2.91782810e-01 7.50000000e-01] [1.10055433e-33 7.91782810e-01 7.50000000e-01] [5.00000000e-01 7.08217190e-01 2.50000000e-01] [2.66159509e-01 5.00000000e-01 1.73458112e-11] [2.33840491e-01 6.73505696e-12 5.00000000e-01] [7.33840491e-01 5.00000000e-01 5.00000000e-01] [7.66159509e-01 6.73505696e-12 1.00000000e+00] [7.33840491e-01 5.00000000e-01 1.00000000e+00] [7.66159509e-01 1.00000000e+00 5.00000000e-01] [2.66159509e-01 5.00000000e-01 5.00000000e-01] [2.33840491e-01 1.00000000e+00 1.73458112e-11] [2.05951189e-33 7.16583573e-01 2.50000000e-01] [5.00000000e-01 7.83416427e-01 7.50000000e-01] [0.00000000e+00 2.83416427e-01 7.50000000e-01] [5.00000000e-01 2.16583573e-01 2.50000000e-01] [3.00796625e-01 7.60518935e-01 2.50000000e-01] [1.99203375e-01 7.39481065e-01 7.50000000e-01] [6.99203375e-01 7.60518935e-01 2.50000000e-01] [8.00796625e-01 7.39481065e-01 7.50000000e-01] [6.99203375e-01 2.39481065e-01 7.50000000e-01] [8.00796625e-01 2.60518935e-01 2.50000000e-01] [3.00796625e-01 2.39481065e-01 7.50000000e-01] [1.99203375e-01 2.60518935e-01 2.50000000e-01]] cellpar = Cell([[11.018660304964493, -5.620286724789261e-37, 0.0], [3.4762472223696276e-35, 6.393844435550602, 0.0], [0.0, 0.0, 6.278615763855357]]) forces = [[-1.24446205e-44 -2.28893293e-09 0.00000000e+00] [ 1.24446205e-44 2.28893293e-09 0.00000000e+00] [ 1.24446205e-44 2.28893293e-09 0.00000000e+00] [-1.24446205e-44 -2.28893293e-09 1.23823863e-30] [ 1.11528102e-09 2.49529070e-09 -2.80292611e-09] [-1.11528102e-09 -2.49529070e-09 -2.80292611e-09] [-1.11528102e-09 2.49529070e-09 2.80292611e-09] [ 1.11528102e-09 -2.49529070e-09 2.80292611e-09] [-1.11528102e-09 -2.49529070e-09 2.80292611e-09] [ 1.11528102e-09 2.49529070e-09 2.80292611e-09] [ 1.11528102e-09 -2.49529070e-09 -2.80292611e-09] [-1.11528102e-09 2.49529070e-09 -2.80292611e-09] [ 7.26177236e-45 1.33565422e-09 0.00000000e+00] [-4.34609517e-30 -1.33565422e-09 -2.47647726e-30] [-7.26177236e-45 -1.33565422e-09 0.00000000e+00] [-4.34609517e-30 1.33565422e-09 2.47647726e-30] [ 4.16999983e-10 -2.62792233e-09 2.42298722e-09] [-4.16999983e-10 2.62792233e-09 2.42298722e-09] [-4.16999983e-10 -2.62792233e-09 -2.42298722e-09] [ 4.16999983e-10 2.62792233e-09 -2.42298722e-09] [-4.16999983e-10 2.62792233e-09 -2.42298722e-09] [ 4.16999983e-10 -2.62792233e-09 -2.42298722e-09] [ 4.16999983e-10 2.62792233e-09 2.42298722e-09] [-4.16999983e-10 -2.62792233e-09 2.42298722e-09]] stress = [ 5.89051272e-11 1.61649713e-10 2.35577107e-10 0.00000000e+00 0.00000000e+00 -1.39965045e-33] energy per atom = -9.456555490397234 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3BC2_oP24_60_cd_c_d, while relaxed is A3BC2_oC24_63_ce_c_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.