element(s): ['C', 'Si'] AFLOW prototype label: AB_hP8_186_ab_ab Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0934', '3.2733562', '0.00019436728', '0.18764075', '0.74957521', '0.93758968'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.9436728e-04] [3.3333333e-01 6.6666667e-01 7.4957521e-01] [0.0000000e+00 0.0000000e+00 1.8764075e-01] [3.3333333e-01 6.6666667e-01 9.3758968e-01]] spacegroup = 186 cell = [[3.0934, 0, 0], [-1.5467, 2.6789629840668, 0], [0, 0, 10.1258]] ========================================= Step Time Energy fmax BFGS: 0 15:56:49 -107.822188 12.2335 BFGS: 1 15:56:49 -109.500899 11.3596 BFGS: 2 15:56:49 -111.096557 10.8940 BFGS: 3 15:56:49 -112.477248 9.3893 BFGS: 4 15:56:49 -113.785923 8.8358 BFGS: 5 15:56:49 -114.845081 7.0656 BFGS: 6 15:56:49 -115.736818 5.8656 BFGS: 7 15:56:49 -116.365196 3.9618 BFGS: 8 15:56:49 -116.730477 1.8674 BFGS: 9 15:56:49 -116.848117 1.9082 BFGS: 10 15:56:49 -116.869290 0.7599 BFGS: 11 15:56:49 -116.875364 0.5861 BFGS: 12 15:56:49 -116.882483 0.6903 BFGS: 13 15:56:49 -116.919579 1.5850 BFGS: 14 15:56:49 -116.978408 2.3412 BFGS: 15 15:56:49 -117.100122 2.6363 BFGS: 16 15:56:49 -117.281352 2.7962 BFGS: 17 15:56:49 -117.514085 3.3838 BFGS: 18 15:56:49 -117.792845 3.9395 BFGS: 19 15:56:49 -118.116195 4.5132 BFGS: 20 15:56:50 -118.484138 5.1140 BFGS: 21 15:56:50 -118.893381 5.7588 BFGS: 22 15:56:50 -119.344568 6.3644 BFGS: 23 15:56:50 -119.843460 7.0152 BFGS: 24 15:56:50 -120.389038 7.7369 BFGS: 25 15:56:50 -120.979983 8.4255 BFGS: 26 15:56:50 -121.622539 9.1510 BFGS: 27 15:56:50 -122.315855 9.8998 BFGS: 28 15:56:50 -123.062424 10.6758 BFGS: 29 15:56:50 -123.866323 11.5390 BFGS: 30 15:56:50 -124.726938 12.3606 BFGS: 31 15:56:50 -125.649263 13.2158 BFGS: 32 15:56:50 -126.633256 14.0909 BFGS: 33 15:56:50 -127.680982 14.9821 BFGS: 34 15:56:50 -128.794371 15.9407 BFGS: 35 15:56:50 -129.971982 16.8242 BFGS: 36 15:56:50 -131.217095 17.7039 BFGS: 37 15:56:50 -132.525340 18.5497 BFGS: 38 15:56:50 -133.892822 19.3475 BFGS: 39 15:56:50 -135.312417 20.0382 BFGS: 40 15:56:50 -136.772778 20.5911 BFGS: 41 15:56:50 -138.260865 21.0351 BFGS: 42 15:56:50 -139.756210 21.1451 BFGS: 43 15:56:50 -141.225412 20.9343 BFGS: 44 15:56:50 -142.660594 20.3416 BFGS: 45 15:56:50 -144.038419 19.3275 BFGS: 46 15:56:50 -145.332311 17.8306 BFGS: 47 15:56:50 -146.526677 15.8213 BFGS: 48 15:56:50 -147.611155 13.3531 BFGS: 49 15:56:50 -148.581676 10.2971 BFGS: 50 15:56:50 -149.446044 8.4687 BFGS: 51 15:56:50 -150.193880 8.2908 BFGS: 52 15:56:50 -150.833263 7.8203 BFGS: 53 15:56:50 -151.367793 7.0335 BFGS: 54 15:56:50 -151.904245 10.8102 BFGS: 55 15:56:51 -152.507394 12.4346 BFGS: 56 15:56:51 -153.155568 13.4018 BFGS: 57 15:56:51 -154.001917 13.2422 BFGS: 58 15:56:51 -155.035989 12.3747 BFGS: 59 15:56:51 -156.221438 11.5405 BFGS: 60 15:56:51 -157.531588 10.8394 BFGS: 61 15:56:51 -158.955388 10.2976 BFGS: 62 15:56:51 -160.476849 9.9525 BFGS: 63 15:56:51 -162.069683 9.8461 BFGS: 64 15:56:51 -163.713863 9.9910 BFGS: 65 15:56:51 -165.380873 9.9445 BFGS: 66 15:56:51 -167.040677 9.6830 BFGS: 67 15:56:51 -168.674475 9.1955 BFGS: 68 15:56:51 -170.288178 8.5170 BFGS: 69 15:56:51 -171.901181 7.6706 BFGS: 70 15:56:51 -173.575973 6.7261 BFGS: 71 15:56:51 -175.317537 6.5978 BFGS: 72 15:56:51 -177.033238 7.3388 BFGS: 73 15:56:51 -178.708065 7.9696 BFGS: 74 15:56:51 -180.315847 9.1860 BFGS: 75 15:56:51 -181.841431 10.5531 BFGS: 76 15:56:51 -183.250294 11.5648 BFGS: 77 15:56:51 -184.528659 12.0956 BFGS: 78 15:56:51 -185.664357 11.8374 BFGS: 79 15:56:51 -186.656086 10.2353 BFGS: 80 15:56:51 -187.349629 7.8350 BFGS: 81 15:56:51 -188.078930 8.4417 BFGS: 82 15:56:51 -188.918544 9.5742 BFGS: 83 15:56:51 -189.824833 10.9816 BFGS: 84 15:56:51 -190.774951 12.7118 BFGS: 85 15:56:52 -191.777069 14.5416 BFGS: 86 15:56:52 -192.803590 16.4925 BFGS: 87 15:56:52 -193.853021 18.5335 BFGS: 88 15:56:52 -194.966675 20.4449 BFGS: 89 15:56:52 -196.085120 22.8929 BFGS: 90 15:56:52 -197.248068 26.7338 BFGS: 91 15:56:52 -198.463392 30.0955 BFGS: 92 15:56:52 -199.716435 32.6942 BFGS: 93 15:56:52 -200.971042 34.1495 BFGS: 94 15:56:52 -202.180283 33.9239 BFGS: 95 15:56:52 -203.366844 32.6275 BFGS: 96 15:56:52 -204.505596 30.8744 BFGS: 97 15:56:52 -206.047335 23.9940 BFGS: 98 15:56:52 -208.020151 17.6625 BFGS: 99 15:56:52 -210.498196 14.2894 BFGS: 100 15:56:52 -212.616744 14.6418 BFGS: 101 15:56:52 -214.576402 15.3495 BFGS: 102 15:56:52 -216.105895 15.9233 BFGS: 103 15:56:52 -217.497508 16.2816 BFGS: 104 15:56:52 -218.852061 16.3454 BFGS: 105 15:56:52 -220.188255 16.2294 BFGS: 106 15:56:52 -221.485610 16.0713 BFGS: 107 15:56:52 -222.745337 15.8430 BFGS: 108 15:56:52 -223.955426 15.5416 BFGS: 109 15:56:52 -225.094643 15.1274 BFGS: 110 15:56:52 -226.145472 14.5700 BFGS: 111 15:56:52 -227.103944 13.9114 BFGS: 112 15:56:53 -227.971299 13.1488 BFGS: 113 15:56:53 -228.754924 12.3084 BFGS: 114 15:56:53 -229.466010 11.4151 BFGS: 115 15:56:53 -230.108347 10.5172 BFGS: 116 15:56:53 -230.691809 9.6297 BFGS: 117 15:56:53 -231.225741 8.8928 BFGS: 118 15:56:53 -231.712760 8.1124 BFGS: 119 15:56:53 -232.159873 7.4605 BFGS: 120 15:56:53 -232.569465 6.7988 BFGS: 121 15:56:53 -232.947592 6.2151 BFGS: 122 15:56:53 -233.294448 5.6146 BFGS: 123 15:56:53 -233.614829 5.1280 BFGS: 124 15:56:53 -233.906770 4.6006 BFGS: 125 15:56:53 -234.174734 4.2117 BFGS: 126 15:56:53 -234.415142 3.6804 BFGS: 127 15:56:53 -234.628069 3.2406 BFGS: 128 15:56:53 -234.805000 2.5834 BFGS: 129 15:56:53 -234.947197 2.1130 BFGS: 130 15:56:53 -235.047325 1.3542 BFGS: 131 15:56:53 -235.103089 0.7481 BFGS: 132 15:56:53 -235.113607 0.6466 BFGS: 133 15:56:53 -235.114321 0.1824 BFGS: 134 15:56:53 -235.114454 0.0840 BFGS: 135 15:56:53 -235.114537 0.0484 BFGS: 136 15:56:54 -235.114547 0.0094 BFGS: 137 15:56:54 -235.114547 0.0014 BFGS: 138 15:56:54 -235.114547 0.0002 BFGS: 139 15:56:54 -235.114547 0.0000 BFGS: 140 15:56:54 -235.114547 0.0000 BFGS: 141 15:56:54 -235.114547 0.0000 BFGS: 142 15:56:54 -235.114547 0.0000 Minimization converged after 142 steps. Maximum force component: 3.294870369976218e-09 eV/Angstrom Maximum stress component: 9.045960564025302e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[7.75662146e-34 9.87415561e-35 5.59486638e-02] [1.51231312e-34 5.51793640e-34 5.55948664e-01] [3.33333333e-01 6.66666667e-01 6.31515860e-01] [6.66666667e-01 3.33333333e-01 1.31515860e-01] [0.00000000e+00 1.14631278e-34 2.58527479e-01] [1.79285423e-34 0.00000000e+00 7.58527479e-01] [3.33333333e-01 6.66666667e-01 9.29008005e-01] [6.66666667e-01 3.33333333e-01 4.29008005e-01]] cellpar = Cell([[2.139704037233133, -1.2996362773107783e-18, 1.5455360514834744e-29], [-1.0698520186165665, 1.8530380528240085, 3.0910744017446866e-29], [-1.349667050652749e-31, -3.8923433519677645e-31, 10.327784533454105]]) forces = [[ 1.96188460e-41 5.65793503e-41 -1.50125332e-09] [ 1.96188460e-41 5.65793503e-41 -1.50125332e-09] [ 1.80045745e-29 -3.11848379e-29 3.29487037e-09] [-1.80045745e-29 -1.24177316e-40 3.29487037e-09] [-4.50114364e-30 1.31044010e-42 -3.47706087e-11] [-4.50114364e-30 1.31044010e-42 -3.47706087e-11] [-4.50114364e-30 6.62875365e-41 -1.75884629e-09] [ 1.35034309e-29 -1.55924189e-29 -1.75884629e-09]] stress = [-9.04596056e-11 -9.04596056e-11 -4.32522114e-11 1.16790252e-31 1.18992144e-32 -8.49755793e-27] energy per atom = -29.389318379224047 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0