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 13:49:58 -164.202275 8.1628 BFGS: 1 13:49:58 -165.306027 8.1409 BFGS: 2 13:49:58 -166.378577 8.1040 BFGS: 3 13:49:58 -167.425834 8.0613 BFGS: 4 13:49:59 -168.450625 8.0149 BFGS: 5 13:49:59 -169.455291 7.9658 BFGS: 6 13:49:59 -170.442090 7.9138 BFGS: 7 13:49:59 -171.412176 7.8663 BFGS: 8 13:49:59 -172.366066 7.8115 BFGS: 9 13:49:59 -173.305611 7.7535 BFGS: 10 13:49:59 -174.231127 7.6945 BFGS: 11 13:49:59 -175.143192 7.6329 BFGS: 12 13:49:59 -176.042380 7.5698 BFGS: 13 13:49:59 -176.929178 7.5032 BFGS: 14 13:50:00 -177.804399 7.4376 BFGS: 15 13:50:00 -178.668296 7.3666 BFGS: 16 13:50:00 -179.522104 7.2929 BFGS: 17 13:50:00 -180.366727 7.2175 BFGS: 18 13:50:00 -181.200845 7.1405 BFGS: 19 13:50:00 -182.025002 7.0587 BFGS: 20 13:50:00 -182.839569 6.9772 BFGS: 21 13:50:00 -183.644495 6.8944 BFGS: 22 13:50:00 -184.440594 6.8084 BFGS: 23 13:50:00 -185.228074 6.7153 BFGS: 24 13:50:01 -186.007437 6.6185 BFGS: 25 13:50:01 -186.779392 6.5212 BFGS: 26 13:50:01 -187.544465 6.4183 BFGS: 27 13:50:01 -188.302552 6.3108 BFGS: 28 13:50:01 -189.054261 6.2007 BFGS: 29 13:50:01 -189.800439 6.0877 BFGS: 30 13:50:01 -190.541180 5.9685 BFGS: 31 13:50:01 -191.276888 5.8464 BFGS: 32 13:50:01 -192.009247 5.7241 BFGS: 33 13:50:02 -192.737145 5.5940 BFGS: 34 13:50:02 -193.461157 5.4602 BFGS: 35 13:50:02 -194.182178 5.3187 BFGS: 36 13:50:02 -194.900498 5.1721 BFGS: 37 13:50:02 -195.616546 5.0209 BFGS: 38 13:50:02 -196.331486 4.8769 BFGS: 39 13:50:02 -197.044501 4.7160 BFGS: 40 13:50:02 -197.755475 4.5510 BFGS: 41 13:50:02 -198.456979 4.3912 BFGS: 42 13:50:02 -199.150335 4.2923 BFGS: 43 13:50:03 -199.835938 4.1908 BFGS: 44 13:50:03 -200.514791 4.0873 BFGS: 45 13:50:03 -201.187888 3.9818 BFGS: 46 13:50:03 -201.856476 3.8749 BFGS: 47 13:50:03 -202.521985 3.7663 BFGS: 48 13:50:03 -203.185834 3.6513 BFGS: 49 13:50:04 -203.848304 3.5365 BFGS: 50 13:50:04 -204.510410 3.4136 BFGS: 51 13:50:04 -205.173330 3.2867 BFGS: 52 13:50:04 -205.838245 3.1565 BFGS: 53 13:50:04 -206.506440 3.0201 BFGS: 54 13:50:04 -207.178446 2.8785 BFGS: 55 13:50:04 -207.855152 2.7309 BFGS: 56 13:50:04 -208.537574 2.5797 BFGS: 57 13:50:04 -209.225913 2.4182 BFGS: 58 13:50:04 -209.920856 2.2516 BFGS: 59 13:50:04 -210.622556 2.0790 BFGS: 60 13:50:04 -211.330839 1.8975 BFGS: 61 13:50:04 -212.045839 1.7077 BFGS: 62 13:50:05 -212.767761 1.6307 BFGS: 63 13:50:05 -213.496191 1.6896 BFGS: 64 13:50:05 -214.229435 1.7504 BFGS: 65 13:50:05 -214.966832 1.8133 BFGS: 66 13:50:05 -215.707073 1.8742 BFGS: 67 13:50:05 -216.448577 1.9343 BFGS: 68 13:50:05 -217.189357 1.9946 BFGS: 69 13:50:05 -217.926011 2.0492 BFGS: 70 13:50:06 -218.656270 2.0976 BFGS: 71 13:50:06 -219.376294 2.1375 BFGS: 72 13:50:06 -220.080584 2.2908 BFGS: 73 13:50:06 -220.761587 2.6592 BFGS: 74 13:50:06 -221.409746 3.0450 BFGS: 75 13:50:06 -222.011844 3.4464 BFGS: 76 13:50:06 -222.549945 3.8468 BFGS: 77 13:50:07 -222.995367 4.2685 BFGS: 78 13:50:07 -223.291933 4.6039 BFGS: 79 13:50:07 -223.524960 4.5470 BFGS: 80 13:50:07 -224.133695 4.3312 BFGS: 81 13:50:07 -224.592657 3.8830 BFGS: 82 13:50:07 -224.971711 3.3650 BFGS: 83 13:50:07 -225.303193 2.8152 BFGS: 84 13:50:08 -225.594527 2.2567 BFGS: 85 13:50:08 -225.847197 1.7194 BFGS: 86 13:50:08 -226.061128 1.3302 BFGS: 87 13:50:08 -226.234496 0.9394 BFGS: 88 13:50:08 -226.365602 0.5346 BFGS: 89 13:50:08 -226.445693 0.5121 BFGS: 90 13:50:09 -226.490649 0.9289 BFGS: 91 13:50:09 -226.525744 1.1067 BFGS: 92 13:50:09 -226.601900 1.2435 BFGS: 93 13:50:09 -226.694509 1.2085 BFGS: 94 13:50:09 -226.764453 1.0601 BFGS: 95 13:50:09 -226.821498 0.8481 BFGS: 96 13:50:09 -226.867282 0.7392 BFGS: 97 13:50:09 -226.901751 0.6617 BFGS: 98 13:50:09 -226.924591 0.5312 BFGS: 99 13:50:09 -226.934984 0.3744 BFGS: 100 13:50:10 -226.941775 0.2551 BFGS: 101 13:50:10 -226.948909 0.1796 BFGS: 102 13:50:10 -226.950978 0.1515 BFGS: 103 13:50:10 -226.951914 0.1447 BFGS: 104 13:50:10 -226.952556 0.1301 BFGS: 105 13:50:10 -226.953276 0.1040 BFGS: 106 13:50:10 -226.953946 0.0678 BFGS: 107 13:50:10 -226.954386 0.0454 BFGS: 108 13:50:10 -226.954992 0.0398 BFGS: 109 13:50:10 -226.955361 0.0544 BFGS: 110 13:50:10 -226.955794 0.0554 BFGS: 111 13:50:10 -226.956092 0.0578 BFGS: 112 13:50:11 -226.956322 0.0650 BFGS: 113 13:50:11 -226.956517 0.0637 BFGS: 114 13:50:11 -226.956766 0.0506 BFGS: 115 13:50:11 -226.956911 0.0435 BFGS: 116 13:50:11 -226.957292 0.0231 BFGS: 117 13:50:11 -226.957323 0.0107 BFGS: 118 13:50:11 -226.957332 0.0013 BFGS: 119 13:50:11 -226.957332 0.0005 BFGS: 120 13:50:11 -226.957332 0.0000 BFGS: 121 13:50:11 -226.957332 0.0000 BFGS: 122 13:50:11 -226.957332 0.0000 BFGS: 123 13:50:11 -226.957332 0.0000 BFGS: 124 13:50:12 -226.957332 0.0000 Minimization converged after 124 steps. Maximum force component: 2.802928290520263e-09 eV/Angstrom Maximum stress component: 2.3557524649997974e-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] [1.05168422e-32 7.91782810e-01 7.50000000e-01] [5.00000000e-01 7.08217190e-01 2.50000000e-01] [2.66159509e-01 5.00000000e-01 1.73461817e-11] [2.33840491e-01 6.73727740e-12 5.00000000e-01] [7.33840491e-01 5.00000000e-01 5.00000000e-01] [7.66159509e-01 6.73727740e-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 1.73461819e-11] [4.59237388e-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, 3.201768430077669e-35, 0.0], [5.075743189537111e-35, 6.393844435550602, 0.0], [0.0, 0.0, 6.278615763855356]]) forces = [[-1.81708540e-44 -2.28895768e-09 0.00000000e+00] [ 8.69219034e-30 2.28895768e-09 0.00000000e+00] [ 1.81708540e-44 2.28895768e-09 0.00000000e+00] [ 8.69219034e-30 -2.28895768e-09 0.00000000e+00] [ 1.11528910e-09 2.49531671e-09 -2.80292829e-09] [-1.11528910e-09 -2.49531671e-09 -2.80292829e-09] [-1.11528910e-09 2.49531671e-09 2.80292829e-09] [ 1.11528910e-09 -2.49531671e-09 2.80292829e-09] [-1.11528910e-09 -2.49531671e-09 2.80292829e-09] [ 1.11528910e-09 2.49531671e-09 2.80292829e-09] [ 1.11528910e-09 -2.49531671e-09 -2.80292829e-09] [-1.11528910e-09 2.49531671e-09 -2.80292829e-09] [ 1.06034817e-44 1.33570612e-09 0.00000000e+00] [-1.06034817e-44 -1.33570612e-09 0.00000000e+00] [-1.06034817e-44 -1.33570612e-09 0.00000000e+00] [ 1.06034817e-44 1.33570612e-09 0.00000000e+00] [ 4.17077022e-10 -2.62792617e-09 2.42298785e-09] [-4.17077022e-10 2.62792617e-09 2.42298785e-09] [-4.17077022e-10 -2.62792617e-09 -2.42298785e-09] [ 4.17077022e-10 2.62792617e-09 -2.42298785e-09] [-4.17077022e-10 2.62792617e-09 -2.42298785e-09] [ 4.17077022e-10 -2.62792617e-09 -2.42298785e-09] [ 4.17077022e-10 2.62792617e-09 2.42298785e-09] [-4.17077022e-10 -2.62792617e-09 2.42298785e-09]] stress = [ 5.89064284e-11 1.61649613e-10 2.35575246e-10 0.00000000e+00 0.00000000e+00 -3.49912611e-34] energy per atom = -9.456555490397237 =============================================== 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.