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 10:37:43 -107.822188 12.233537 BFGS: 1 10:37:43 -109.500899 11.359552 BFGS: 2 10:37:43 -111.096557 10.893960 BFGS: 3 10:37:43 -112.477248 9.389278 BFGS: 4 10:37:43 -113.785923 8.835840 BFGS: 5 10:37:43 -114.845081 7.065571 BFGS: 6 10:37:43 -115.736818 5.865591 BFGS: 7 10:37:43 -116.365196 3.961783 BFGS: 8 10:37:43 -116.730477 1.867407 BFGS: 9 10:37:43 -116.848117 1.908204 BFGS: 10 10:37:43 -116.869290 0.759937 BFGS: 11 10:37:43 -116.875364 0.586099 BFGS: 12 10:37:43 -116.882483 0.690349 BFGS: 13 10:37:43 -116.919579 1.585044 BFGS: 14 10:37:43 -116.978408 2.341161 BFGS: 15 10:37:43 -117.100122 2.636305 BFGS: 16 10:37:43 -117.281352 2.796187 BFGS: 17 10:37:43 -117.514085 3.383754 BFGS: 18 10:37:43 -117.792845 3.939481 BFGS: 19 10:37:43 -118.116195 4.513212 BFGS: 20 10:37:43 -118.484138 5.114026 BFGS: 21 10:37:43 -118.893381 5.758816 BFGS: 22 10:37:43 -119.344568 6.364441 BFGS: 23 10:37:43 -119.843460 7.015154 BFGS: 24 10:37:43 -120.389038 7.736887 BFGS: 25 10:37:43 -120.979983 8.425461 BFGS: 26 10:37:43 -121.622539 9.150965 BFGS: 27 10:37:43 -122.315855 9.899795 BFGS: 28 10:37:44 -123.062424 10.675814 BFGS: 29 10:37:44 -123.866323 11.538970 BFGS: 30 10:37:44 -124.726938 12.360612 BFGS: 31 10:37:44 -125.649263 13.215829 BFGS: 32 10:37:44 -126.633256 14.090896 BFGS: 33 10:37:44 -127.680982 14.982082 BFGS: 34 10:37:44 -128.794371 15.940652 BFGS: 35 10:37:44 -129.971982 16.824168 BFGS: 36 10:37:44 -131.217095 17.703926 BFGS: 37 10:37:44 -132.525340 18.549691 BFGS: 38 10:37:44 -133.892822 19.347524 BFGS: 39 10:37:44 -135.312417 20.038249 BFGS: 40 10:37:44 -136.772778 20.591125 BFGS: 41 10:37:44 -138.260865 21.035068 BFGS: 42 10:37:44 -139.756210 21.145095 BFGS: 43 10:37:44 -141.225412 20.934327 BFGS: 44 10:37:44 -142.660594 20.341588 BFGS: 45 10:37:44 -144.038419 19.327459 BFGS: 46 10:37:44 -145.332311 17.830574 BFGS: 47 10:37:44 -146.526677 15.821339 BFGS: 48 10:37:44 -147.611155 13.353065 BFGS: 49 10:37:44 -148.581676 10.297057 BFGS: 50 10:37:44 -149.446044 8.468748 BFGS: 51 10:37:44 -150.193880 8.290754 BFGS: 52 10:37:44 -150.833263 7.820281 BFGS: 53 10:37:44 -151.367793 7.033523 BFGS: 54 10:37:44 -151.904245 10.810202 BFGS: 55 10:37:45 -152.507394 12.434589 BFGS: 56 10:37:45 -153.155568 13.401809 BFGS: 57 10:37:45 -154.001917 13.242220 BFGS: 58 10:37:45 -155.035989 12.374680 BFGS: 59 10:37:45 -156.221438 11.540513 BFGS: 60 10:37:45 -157.531588 10.839380 BFGS: 61 10:37:45 -158.955388 10.297628 BFGS: 62 10:37:45 -160.476849 9.952491 BFGS: 63 10:37:45 -162.069683 9.846094 BFGS: 64 10:37:45 -163.713863 9.991004 BFGS: 65 10:37:45 -165.380873 9.944465 BFGS: 66 10:37:45 -167.040677 9.682957 BFGS: 67 10:37:45 -168.674475 9.195459 BFGS: 68 10:37:45 -170.288178 8.517032 BFGS: 69 10:37:45 -171.901181 7.670644 BFGS: 70 10:37:45 -173.575973 6.726112 BFGS: 71 10:37:45 -175.317537 6.597765 BFGS: 72 10:37:45 -177.033238 7.338774 BFGS: 73 10:37:46 -178.708065 7.969590 BFGS: 74 10:37:46 -180.315847 9.185978 BFGS: 75 10:37:46 -181.841431 10.553137 BFGS: 76 10:37:46 -183.250294 11.564835 BFGS: 77 10:37:46 -184.528659 12.095602 BFGS: 78 10:37:46 -185.664357 11.837424 BFGS: 79 10:37:46 -186.656086 10.235282 BFGS: 80 10:37:46 -187.349629 7.835024 BFGS: 81 10:37:46 -188.078930 8.441710 BFGS: 82 10:37:46 -188.918544 9.574174 BFGS: 83 10:37:46 -189.824833 10.981610 BFGS: 84 10:37:46 -190.774951 12.711820 BFGS: 85 10:37:47 -191.777069 14.541648 BFGS: 86 10:37:47 -192.803590 16.492457 BFGS: 87 10:37:47 -193.853021 18.533538 BFGS: 88 10:37:47 -194.966675 20.444942 BFGS: 89 10:37:47 -196.085120 22.892861 BFGS: 90 10:37:47 -197.248068 26.733827 BFGS: 91 10:37:47 -198.463392 30.095481 BFGS: 92 10:37:47 -199.716435 32.694235 BFGS: 93 10:37:47 -200.971042 34.149476 BFGS: 94 10:37:47 -202.180283 33.923897 BFGS: 95 10:37:47 -203.366844 32.627506 BFGS: 96 10:37:47 -204.505596 30.874401 BFGS: 97 10:37:47 -206.047335 23.994030 BFGS: 98 10:37:47 -208.020151 17.662470 BFGS: 99 10:37:47 -210.498196 14.289429 BFGS: 100 10:37:48 -212.616744 14.641839 BFGS: 101 10:37:48 -214.576402 15.349515 BFGS: 102 10:37:48 -216.105895 15.923306 BFGS: 103 10:37:48 -217.497508 16.281589 BFGS: 104 10:37:48 -218.852061 16.345429 BFGS: 105 10:37:48 -220.188255 16.229449 BFGS: 106 10:37:48 -221.485610 16.071300 BFGS: 107 10:37:48 -222.745337 15.843042 BFGS: 108 10:37:48 -223.955426 15.541649 BFGS: 109 10:37:48 -225.094643 15.127371 BFGS: 110 10:37:48 -226.145472 14.569968 BFGS: 111 10:37:48 -227.103944 13.911441 BFGS: 112 10:37:48 -227.971299 13.148817 BFGS: 113 10:37:48 -228.754924 12.308366 BFGS: 114 10:37:48 -229.466010 11.415082 BFGS: 115 10:37:48 -230.108347 10.517157 BFGS: 116 10:37:49 -230.691809 9.629651 BFGS: 117 10:37:49 -231.225741 8.892773 BFGS: 118 10:37:49 -231.712760 8.112419 BFGS: 119 10:37:49 -232.159873 7.460510 BFGS: 120 10:37:49 -232.569465 6.798772 BFGS: 121 10:37:49 -232.947592 6.215123 BFGS: 122 10:37:49 -233.294448 5.614566 BFGS: 123 10:37:49 -233.614829 5.127980 BFGS: 124 10:37:50 -233.906770 4.600582 BFGS: 125 10:37:50 -234.174734 4.211707 BFGS: 126 10:37:50 -234.415142 3.680402 BFGS: 127 10:37:50 -234.628069 3.240560 BFGS: 128 10:37:50 -234.805000 2.583447 BFGS: 129 10:37:51 -234.947197 2.112992 BFGS: 130 10:37:51 -235.047325 1.354191 BFGS: 131 10:37:51 -235.103089 0.748141 BFGS: 132 10:37:51 -235.113607 0.646601 BFGS: 133 10:37:51 -235.114321 0.182386 BFGS: 134 10:37:51 -235.114454 0.083991 BFGS: 135 10:37:51 -235.114537 0.048396 BFGS: 136 10:37:52 -235.114547 0.009428 BFGS: 137 10:37:52 -235.114547 0.001358 BFGS: 138 10:37:52 -235.114547 0.000160 BFGS: 139 10:37:52 -235.114547 0.000022 BFGS: 140 10:37:52 -235.114547 0.000004 BFGS: 141 10:37:52 -235.114547 0.000000 BFGS: 142 10:37:52 -235.114547 0.000000 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