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 13:12:22 -107.822188 12.233537 BFGS: 1 13:12:22 -109.500899 11.359552 BFGS: 2 13:12:22 -111.096557 10.893960 BFGS: 3 13:12:22 -112.477248 9.389278 BFGS: 4 13:12:22 -113.785923 8.835840 BFGS: 5 13:12:22 -114.845081 7.065571 BFGS: 6 13:12:22 -115.736818 5.865591 BFGS: 7 13:12:22 -116.365196 3.961783 BFGS: 8 13:12:22 -116.730477 1.867407 BFGS: 9 13:12:22 -116.848117 1.908204 BFGS: 10 13:12:23 -116.869290 0.759937 BFGS: 11 13:12:23 -116.875364 0.586099 BFGS: 12 13:12:23 -116.882483 0.690349 BFGS: 13 13:12:23 -116.919579 1.585044 BFGS: 14 13:12:23 -116.978408 2.341161 BFGS: 15 13:12:23 -117.100122 2.636305 BFGS: 16 13:12:23 -117.281352 2.796187 BFGS: 17 13:12:23 -117.514085 3.383754 BFGS: 18 13:12:23 -117.792845 3.939481 BFGS: 19 13:12:23 -118.116195 4.513212 BFGS: 20 13:12:23 -118.484138 5.114026 BFGS: 21 13:12:23 -118.893381 5.758816 BFGS: 22 13:12:23 -119.344568 6.364441 BFGS: 23 13:12:23 -119.843460 7.015154 BFGS: 24 13:12:23 -120.389038 7.736887 BFGS: 25 13:12:23 -120.979983 8.425461 BFGS: 26 13:12:23 -121.622539 9.150965 BFGS: 27 13:12:24 -122.315855 9.899795 BFGS: 28 13:12:24 -123.062424 10.675814 BFGS: 29 13:12:24 -123.866323 11.538970 BFGS: 30 13:12:24 -124.726938 12.360612 BFGS: 31 13:12:24 -125.649263 13.215829 BFGS: 32 13:12:24 -126.633256 14.090896 BFGS: 33 13:12:24 -127.680982 14.982082 BFGS: 34 13:12:24 -128.794371 15.940652 BFGS: 35 13:12:24 -129.971982 16.824168 BFGS: 36 13:12:24 -131.217095 17.703926 BFGS: 37 13:12:24 -132.525340 18.549691 BFGS: 38 13:12:24 -133.892822 19.347524 BFGS: 39 13:12:24 -135.312417 20.038249 BFGS: 40 13:12:24 -136.772778 20.591125 BFGS: 41 13:12:24 -138.260865 21.035068 BFGS: 42 13:12:24 -139.756210 21.145095 BFGS: 43 13:12:24 -141.225412 20.934327 BFGS: 44 13:12:24 -142.660594 20.341588 BFGS: 45 13:12:25 -144.038419 19.327459 BFGS: 46 13:12:25 -145.332311 17.830574 BFGS: 47 13:12:25 -146.526677 15.821339 BFGS: 48 13:12:25 -147.611155 13.353065 BFGS: 49 13:12:25 -148.581676 10.297057 BFGS: 50 13:12:25 -149.446044 8.468748 BFGS: 51 13:12:25 -150.193880 8.290754 BFGS: 52 13:12:25 -150.833263 7.820281 BFGS: 53 13:12:25 -151.367793 7.033523 BFGS: 54 13:12:25 -151.904245 10.810202 BFGS: 55 13:12:25 -152.507394 12.434589 BFGS: 56 13:12:25 -153.155568 13.401809 BFGS: 57 13:12:25 -154.001917 13.242220 BFGS: 58 13:12:25 -155.035989 12.374680 BFGS: 59 13:12:25 -156.221438 11.540513 BFGS: 60 13:12:25 -157.531588 10.839380 BFGS: 61 13:12:26 -158.955388 10.297628 BFGS: 62 13:12:26 -160.476849 9.952491 BFGS: 63 13:12:26 -162.069683 9.846094 BFGS: 64 13:12:26 -163.713863 9.991004 BFGS: 65 13:12:26 -165.380873 9.944465 BFGS: 66 13:12:26 -167.040677 9.682957 BFGS: 67 13:12:26 -168.674475 9.195459 BFGS: 68 13:12:26 -170.288178 8.517032 BFGS: 69 13:12:26 -171.901181 7.670644 BFGS: 70 13:12:26 -173.575973 6.726112 BFGS: 71 13:12:26 -175.317537 6.597765 BFGS: 72 13:12:27 -177.033238 7.338774 BFGS: 73 13:12:27 -178.708065 7.969590 BFGS: 74 13:12:27 -180.315847 9.185978 BFGS: 75 13:12:28 -181.841431 10.553137 BFGS: 76 13:12:28 -183.250294 11.564835 BFGS: 77 13:12:28 -184.528659 12.095602 BFGS: 78 13:12:28 -185.664357 11.837425 BFGS: 79 13:12:28 -186.656086 10.235283 BFGS: 80 13:12:28 -187.349629 7.835025 BFGS: 81 13:12:28 -188.078930 8.441709 BFGS: 82 13:12:28 -188.918544 9.574174 BFGS: 83 13:12:28 -189.824833 10.981611 BFGS: 84 13:12:28 -190.774951 12.711821 BFGS: 85 13:12:28 -191.777069 14.541649 BFGS: 86 13:12:28 -192.803590 16.492458 BFGS: 87 13:12:28 -193.853021 18.533538 BFGS: 88 13:12:29 -194.966675 20.444943 BFGS: 89 13:12:29 -196.085120 22.892858 BFGS: 90 13:12:29 -197.248069 26.733822 BFGS: 91 13:12:29 -198.463393 30.095471 BFGS: 92 13:12:29 -199.716437 32.694219 BFGS: 93 13:12:29 -200.971044 34.149450 BFGS: 94 13:12:29 -202.180284 33.923864 BFGS: 95 13:12:29 -203.366840 32.627457 BFGS: 96 13:12:29 -204.505593 30.874418 BFGS: 97 13:12:29 -206.047346 23.994241 BFGS: 98 13:12:29 -208.020135 17.662287 BFGS: 99 13:12:29 -210.498449 14.289639 BFGS: 100 13:12:29 -212.617133 14.642621 BFGS: 101 13:12:29 -214.576576 15.350470 BFGS: 102 13:12:29 -216.106070 15.924446 BFGS: 103 13:12:29 -217.497716 16.282918 BFGS: 104 13:12:29 -218.852291 16.346949 BFGS: 105 13:12:30 -220.188499 16.231119 BFGS: 106 13:12:30 -221.485826 16.073048 BFGS: 107 13:12:30 -222.745488 15.844769 BFGS: 108 13:12:30 -223.955492 15.543267 BFGS: 109 13:12:30 -225.094626 15.128828 BFGS: 110 13:12:30 -226.145390 14.571259 BFGS: 111 13:12:30 -227.103821 13.912589 BFGS: 112 13:12:30 -227.971156 13.149854 BFGS: 113 13:12:30 -228.754777 12.309315 BFGS: 114 13:12:30 -229.465869 11.415965 BFGS: 115 13:12:30 -230.108216 10.517969 BFGS: 116 13:12:30 -230.691692 9.630412 BFGS: 117 13:12:30 -231.225637 8.893472 BFGS: 118 13:12:30 -231.712670 8.113067 BFGS: 119 13:12:30 -232.159793 7.461103 BFGS: 120 13:12:30 -232.569395 6.799306 BFGS: 121 13:12:30 -232.947531 6.215626 BFGS: 122 13:12:30 -233.294394 5.614978 BFGS: 123 13:12:30 -233.614782 5.128421 BFGS: 124 13:12:30 -233.906725 4.600852 BFGS: 125 13:12:31 -234.174697 4.212140 BFGS: 126 13:12:31 -234.415106 3.680566 BFGS: 127 13:12:31 -234.628039 3.240910 BFGS: 128 13:12:31 -234.804977 2.583689 BFGS: 129 13:12:31 -234.947177 2.113071 BFGS: 130 13:12:31 -235.047314 1.354497 BFGS: 131 13:12:31 -235.103086 0.748100 BFGS: 132 13:12:31 -235.113610 0.645569 BFGS: 133 13:12:31 -235.114321 0.182461 BFGS: 134 13:12:31 -235.114454 0.084045 BFGS: 135 13:12:31 -235.114537 0.048402 BFGS: 136 13:12:31 -235.114547 0.009436 BFGS: 137 13:12:31 -235.114547 0.001359 BFGS: 138 13:12:31 -235.114547 0.000160 BFGS: 139 13:12:32 -235.114547 0.000022 BFGS: 140 13:12:32 -235.114547 0.000004 BFGS: 141 13:12:32 -235.114547 0.000000 BFGS: 142 13:12:32 -235.114547 0.000000 Minimization converged after 142 steps. Maximum force component: 3.2072794563958216e-09 eV/Angstrom Maximum stress component: 8.981745246344926e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 5.59486638e-02] [0.00000000e+00 2.24594480e-33 5.55948664e-01] [3.33333333e-01 6.66666667e-01 6.31515860e-01] [6.66666667e-01 3.33333333e-01 1.31515860e-01] [0.00000000e+00 1.40230637e-34 2.58527479e-01] [1.54007404e-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([[2.139704037233021, 6.180009878235298e-17, 5.124641151417169e-30], [-1.0698520186165106, 1.8530380528239176, 1.0249295315305893e-29], [-1.4275619958091258e-31, -4.1174225136755195e-31, 10.327784533454533]]) forces = [[ 2.25057182e-30 3.89810474e-30 -1.45372168e-09] [ 1.57540027e-29 3.89810474e-30 -1.45372168e-09] [-2.25057182e-29 7.79620947e-30 3.20727946e-09] [ 2.25057182e-29 -3.89810474e-29 3.20727946e-09] [ 1.01275732e-29 -5.84715710e-30 -5.53073018e-11] [-6.75171545e-30 -3.89810474e-30 -5.53073018e-11] [ 2.25057182e-30 -3.89810474e-30 -1.69825670e-09] [ 7.87700136e-30 -1.94905237e-30 -1.69825670e-09]] stress = [-8.98174525e-11 -8.98174525e-11 -4.52424098e-11 -3.43500863e-33 -5.94960781e-33 -1.46100994e-26] energy per atom = -29.389318379223955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0