element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:30:47 -272.099699 1.371197 BFGS: 1 16:30:47 -272.239132 1.365479 BFGS: 2 16:30:47 -272.516531 1.348673 BFGS: 3 16:30:47 -272.736401 1.330644 BFGS: 4 16:30:47 -272.925810 1.312180 BFGS: 5 16:30:47 -273.098646 1.293632 BFGS: 6 16:30:47 -273.262229 1.275155 BFGS: 7 16:30:47 -273.420528 1.256811 BFGS: 8 16:30:47 -273.575753 1.238618 BFGS: 9 16:30:48 -273.729158 1.220572 BFGS: 10 16:30:48 -273.881465 1.202663 BFGS: 11 16:30:48 -274.033079 1.184874 BFGS: 12 16:30:48 -274.184224 1.167187 BFGS: 13 16:30:48 -274.335008 1.149587 BFGS: 14 16:30:48 -274.485467 1.132057 BFGS: 15 16:30:48 -274.635592 1.114584 BFGS: 16 16:30:48 -274.785344 1.097152 BFGS: 17 16:30:48 -274.934665 1.079751 BFGS: 18 16:30:48 -275.083482 1.062368 BFGS: 19 16:30:48 -275.231714 1.044994 BFGS: 20 16:30:48 -275.379276 1.027617 BFGS: 21 16:30:49 -275.526075 1.010230 BFGS: 22 16:30:49 -275.672020 0.992824 BFGS: 23 16:30:49 -275.817015 0.975390 BFGS: 24 16:30:49 -275.960964 0.957922 BFGS: 25 16:30:50 -276.103773 0.940412 BFGS: 26 16:30:51 -276.245344 0.922853 BFGS: 27 16:30:51 -276.385583 0.905240 BFGS: 28 16:30:51 -276.524397 0.887566 BFGS: 29 16:30:52 -276.661690 0.869826 BFGS: 30 16:30:52 -276.797371 0.852014 BFGS: 31 16:30:52 -276.931351 0.834126 BFGS: 32 16:30:52 -277.063539 0.816156 BFGS: 33 16:30:52 -277.193848 0.798100 BFGS: 34 16:30:53 -277.322193 0.779955 BFGS: 35 16:30:53 -277.448490 0.761716 BFGS: 36 16:30:53 -277.572658 0.743380 BFGS: 37 16:30:53 -277.694616 0.724943 BFGS: 38 16:30:54 -277.814288 0.706402 BFGS: 39 16:30:54 -277.931598 0.687755 BFGS: 40 16:30:54 -278.046472 0.668999 BFGS: 41 16:30:54 -278.158840 0.650132 BFGS: 42 16:30:54 -278.268631 0.631151 BFGS: 43 16:30:54 -278.375778 0.612054 BFGS: 44 16:30:55 -278.480217 0.592841 BFGS: 45 16:30:55 -278.581884 0.573509 BFGS: 46 16:30:55 -278.680717 0.554057 BFGS: 47 16:30:55 -278.776656 0.534484 BFGS: 48 16:30:55 -278.869644 0.514789 BFGS: 49 16:30:55 -278.959624 0.494972 BFGS: 50 16:30:56 -279.046542 0.475031 BFGS: 51 16:30:56 -279.130343 0.454967 BFGS: 52 16:30:56 -279.210977 0.434778 BFGS: 53 16:30:56 -279.288393 0.414465 BFGS: 54 16:30:56 -279.362542 0.394028 BFGS: 55 16:30:56 -279.433375 0.373467 BFGS: 56 16:30:56 -279.500846 0.352782 BFGS: 57 16:30:56 -279.564909 0.331974 BFGS: 58 16:30:57 -279.625519 0.311043 BFGS: 59 16:30:57 -279.682631 0.289990 BFGS: 60 16:30:57 -279.736204 0.268815 BFGS: 61 16:30:57 -279.786194 0.247522 BFGS: 62 16:30:57 -279.832560 0.226109 BFGS: 63 16:30:57 -279.875261 0.204581 BFGS: 64 16:30:57 -279.914257 0.182938 BFGS: 65 16:30:57 -279.949510 0.161184 BFGS: 66 16:30:58 -279.980980 0.139323 BFGS: 67 16:30:58 -280.008632 0.117358 BFGS: 68 16:30:58 -280.032432 0.095804 BFGS: 69 16:30:58 -280.052349 0.077468 BFGS: 70 16:30:58 -280.068360 0.058746 BFGS: 71 16:30:58 -280.080458 0.043764 BFGS: 72 16:30:59 -280.088676 0.039987 BFGS: 73 16:30:59 -280.093197 0.036713 BFGS: 74 16:30:59 -280.094806 0.034517 BFGS: 75 16:30:59 -280.097735 0.031035 BFGS: 76 16:30:59 -280.102819 0.031343 BFGS: 77 16:31:00 -280.107419 0.030373 BFGS: 78 16:31:00 -280.109325 0.019951 BFGS: 79 16:31:00 -280.109665 0.012499 BFGS: 80 16:31:00 -280.109745 0.009302 BFGS: 81 16:31:00 -280.109845 0.005107 BFGS: 82 16:31:00 -280.109941 0.002543 BFGS: 83 16:31:00 -280.109984 0.001723 BFGS: 84 16:31:00 -280.109991 0.001113 BFGS: 85 16:31:00 -280.109992 0.000584 BFGS: 86 16:31:00 -280.109992 0.000243 BFGS: 87 16:31:01 -280.109992 0.000198 BFGS: 88 16:31:01 -280.109992 0.000128 BFGS: 89 16:31:01 -280.109992 0.000073 BFGS: 90 16:31:01 -280.109992 0.000033 BFGS: 91 16:31:01 -280.109992 0.000025 BFGS: 92 16:31:01 -280.109992 0.000017 BFGS: 93 16:31:01 -280.109992 0.000008 BFGS: 94 16:31:01 -280.109992 0.000001 BFGS: 95 16:31:01 -280.109992 0.000000 BFGS: 96 16:31:01 -280.109992 0.000000 BFGS: 97 16:31:01 -280.109992 0.000000 BFGS: 98 16:31:01 -280.109992 0.000000 BFGS: 99 16:31:01 -280.109992 0.000000 Minimization converged after 99 steps. Maximum force component: 6.080332112801125e-09 eV/Angstrom Maximum stress component: 3.4499980283383585e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.12786734e-34 5.13581319e-34 5.13581319e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.07707550e-01 1.07707550e-01 1.07707550e-01] [8.92292450e-01 8.92292450e-01 1.07707550e-01] [8.92292450e-01 1.07707550e-01 8.92292450e-01] [1.07707550e-01 8.92292450e-01 8.92292450e-01] [6.07707550e-01 6.07707550e-01 6.07707550e-01] [3.92292450e-01 3.92292450e-01 6.07707550e-01] [3.92292450e-01 6.07707550e-01 3.92292450e-01] [6.07707550e-01 3.92292450e-01 3.92292450e-01] [6.78398190e-02 6.78398190e-02 2.88981843e-01] [9.32160181e-01 9.32160181e-01 2.88981843e-01] [9.32160181e-01 6.78398190e-02 7.11018157e-01] [6.78398190e-02 9.32160181e-01 7.11018157e-01] [2.88981843e-01 6.78398190e-02 6.78398190e-02] [2.88981843e-01 9.32160181e-01 9.32160181e-01] [7.11018157e-01 9.32160181e-01 6.78398190e-02] [7.11018157e-01 6.78398190e-02 9.32160181e-01] [6.78398190e-02 2.88981843e-01 6.78398190e-02] [9.32160181e-01 2.88981843e-01 9.32160181e-01] [6.78398190e-02 7.11018157e-01 9.32160181e-01] [9.32160181e-01 7.11018157e-01 6.78398190e-02] [5.67839819e-01 5.67839819e-01 7.88981843e-01] [4.32160181e-01 4.32160181e-01 7.88981843e-01] [4.32160181e-01 5.67839819e-01 2.11018157e-01] [5.67839819e-01 4.32160181e-01 2.11018157e-01] [7.88981843e-01 5.67839819e-01 5.67839819e-01] [7.88981843e-01 4.32160181e-01 4.32160181e-01] [2.11018157e-01 4.32160181e-01 5.67839819e-01] [2.11018157e-01 5.67839819e-01 4.32160181e-01] [5.67839819e-01 7.88981843e-01 5.67839819e-01] [4.32160181e-01 7.88981843e-01 4.32160181e-01] [5.67839819e-01 2.11018157e-01 4.32160181e-01] [4.32160181e-01 2.11018157e-01 5.67839819e-01] [5.22139177e-01 8.66505996e-01 7.35577051e-01] [4.77860823e-01 1.33494004e-01 7.35577051e-01] [4.77860823e-01 8.66505996e-01 2.64422949e-01] [5.22139177e-01 1.33494004e-01 2.64422949e-01] [7.35577051e-01 5.22139177e-01 8.66505996e-01] [7.35577051e-01 4.77860823e-01 1.33494004e-01] [2.64422949e-01 4.77860823e-01 8.66505996e-01] [2.64422949e-01 5.22139177e-01 1.33494004e-01] [8.66505996e-01 7.35577051e-01 5.22139177e-01] [1.33494004e-01 7.35577051e-01 4.77860823e-01] [8.66505996e-01 2.64422949e-01 4.77860823e-01] [1.33494004e-01 2.64422949e-01 5.22139177e-01] [8.66505996e-01 5.22139177e-01 7.35577051e-01] [1.33494004e-01 4.77860823e-01 7.35577051e-01] [8.66505996e-01 4.77860823e-01 2.64422949e-01] [1.33494004e-01 5.22139177e-01 2.64422949e-01] [5.22139177e-01 7.35577051e-01 8.66505996e-01] [4.77860823e-01 7.35577051e-01 1.33494004e-01] [4.77860823e-01 2.64422949e-01 8.66505996e-01] [5.22139177e-01 2.64422949e-01 1.33494004e-01] [7.35577051e-01 8.66505996e-01 5.22139177e-01] [7.35577051e-01 1.33494004e-01 4.77860823e-01] [2.64422949e-01 8.66505996e-01 4.77860823e-01] [2.64422949e-01 1.33494004e-01 5.22139177e-01] [2.21391774e-02 3.66505996e-01 2.35577051e-01] [9.77860823e-01 6.33494004e-01 2.35577051e-01] [9.77860823e-01 3.66505996e-01 7.64422949e-01] [2.21391774e-02 6.33494004e-01 7.64422949e-01] [2.35577051e-01 2.21391774e-02 3.66505996e-01] [2.35577051e-01 9.77860823e-01 6.33494004e-01] [7.64422949e-01 9.77860823e-01 3.66505996e-01] [7.64422949e-01 2.21391774e-02 6.33494004e-01] [3.66505996e-01 2.35577051e-01 2.21391774e-02] [6.33494004e-01 2.35577051e-01 9.77860823e-01] [3.66505996e-01 7.64422949e-01 9.77860823e-01] [6.33494004e-01 7.64422949e-01 2.21391774e-02] [3.66505996e-01 2.21391774e-02 2.35577051e-01] [6.33494004e-01 9.77860823e-01 2.35577051e-01] [3.66505996e-01 9.77860823e-01 7.64422949e-01] [6.33494004e-01 2.21391774e-02 7.64422949e-01] [2.21391774e-02 2.35577051e-01 3.66505996e-01] [9.77860823e-01 2.35577051e-01 6.33494004e-01] [9.77860823e-01 7.64422949e-01 3.66505996e-01] [2.21391774e-02 7.64422949e-01 6.33494004e-01] [2.35577051e-01 3.66505996e-01 2.21391774e-02] [2.35577051e-01 6.33494004e-01 9.77860823e-01] [7.64422949e-01 3.66505996e-01 9.77860823e-01] [7.64422949e-01 6.33494004e-01 2.21391774e-02]] cellpar = Cell([[11.935872568545015, 5.203339080598376e-33, -1.8329775371341132e-32], [9.823001954637823e-33, 11.935872568545015, -2.9910744567423585e-18], [1.6787006732556402e-32, -2.9910744567421747e-18, 11.935872568545015]]) forces = [[-9.80806587e-32 -4.90403294e-32 -4.90403294e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.86274047e-10 -1.86274047e-10 -1.86274047e-10] [ 1.86274047e-10 1.86274047e-10 -1.86274047e-10] [ 1.86274047e-10 -1.86274047e-10 1.86274047e-10] [-1.86274047e-10 1.86274047e-10 1.86274047e-10] [-1.86274047e-10 -1.86274047e-10 -1.86274047e-10] [ 1.86274047e-10 1.86274047e-10 -1.86274047e-10] [ 1.86274047e-10 -1.86274047e-10 1.86274047e-10] [-1.86274047e-10 1.86274047e-10 1.86274047e-10] [ 2.29203007e-09 2.29203007e-09 -1.38095258e-10] [-2.29203007e-09 -2.29203007e-09 -1.38095258e-10] [-2.29203007e-09 2.29203007e-09 1.38095258e-10] [ 2.29203007e-09 -2.29203007e-09 1.38095258e-10] [-1.38095258e-10 2.29203007e-09 2.29203007e-09] [-1.38095258e-10 -2.29203007e-09 -2.29203007e-09] [ 1.38095258e-10 -2.29203007e-09 2.29203007e-09] [ 1.38095258e-10 2.29203007e-09 -2.29203007e-09] [ 2.29203007e-09 -1.38095258e-10 2.29203007e-09] [-2.29203007e-09 -1.38095258e-10 -2.29203007e-09] [ 2.29203007e-09 1.38095258e-10 -2.29203007e-09] [-2.29203007e-09 1.38095258e-10 2.29203007e-09] [ 2.29203007e-09 2.29203007e-09 -1.38095258e-10] [-2.29203007e-09 -2.29203007e-09 -1.38095258e-10] [-2.29203007e-09 2.29203007e-09 1.38095258e-10] [ 2.29203007e-09 -2.29203007e-09 1.38095258e-10] [-1.38095258e-10 2.29203007e-09 2.29203007e-09] [-1.38095258e-10 -2.29203007e-09 -2.29203007e-09] [ 1.38095258e-10 -2.29203007e-09 2.29203007e-09] [ 1.38095258e-10 2.29203007e-09 -2.29203007e-09] [ 2.29203007e-09 -1.38095258e-10 2.29203007e-09] [-2.29203007e-09 -1.38095258e-10 -2.29203007e-09] [ 2.29203007e-09 1.38095258e-10 -2.29203007e-09] [-2.29203007e-09 1.38095258e-10 2.29203007e-09] [-9.56998616e-10 6.08033211e-09 -2.93960777e-09] [ 9.56998616e-10 -6.08033211e-09 -2.93960777e-09] [ 9.56998616e-10 6.08033211e-09 2.93960777e-09] [-9.56998616e-10 -6.08033211e-09 2.93960777e-09] [-2.93960777e-09 -9.56998616e-10 6.08033211e-09] [-2.93960777e-09 9.56998616e-10 -6.08033211e-09] [ 2.93960777e-09 9.56998616e-10 6.08033211e-09] [ 2.93960777e-09 -9.56998616e-10 -6.08033211e-09] [ 6.08033211e-09 -2.93960777e-09 -9.56998616e-10] [-6.08033211e-09 -2.93960777e-09 9.56998616e-10] [ 6.08033211e-09 2.93960777e-09 9.56998616e-10] [-6.08033211e-09 2.93960777e-09 -9.56998616e-10] [ 6.08033211e-09 -9.56998616e-10 -2.93960777e-09] [-6.08033211e-09 9.56998616e-10 -2.93960777e-09] [ 6.08033211e-09 9.56998616e-10 2.93960777e-09] [-6.08033211e-09 -9.56998616e-10 2.93960777e-09] [-9.56998616e-10 -2.93960777e-09 6.08033211e-09] [ 9.56998616e-10 -2.93960777e-09 -6.08033211e-09] [ 9.56998616e-10 2.93960777e-09 6.08033211e-09] [-9.56998616e-10 2.93960777e-09 -6.08033211e-09] [-2.93960777e-09 6.08033211e-09 -9.56998616e-10] [-2.93960777e-09 -6.08033211e-09 9.56998616e-10] [ 2.93960777e-09 6.08033211e-09 9.56998616e-10] [ 2.93960777e-09 -6.08033211e-09 -9.56998616e-10] [-9.56998616e-10 6.08033211e-09 -2.93960777e-09] [ 9.56998616e-10 -6.08033211e-09 -2.93960777e-09] [ 9.56998616e-10 6.08033211e-09 2.93960777e-09] [-9.56998616e-10 -6.08033211e-09 2.93960777e-09] [-2.93960777e-09 -9.56998616e-10 6.08033211e-09] [-2.93960777e-09 9.56998616e-10 -6.08033211e-09] [ 2.93960777e-09 9.56998616e-10 6.08033211e-09] [ 2.93960777e-09 -9.56998616e-10 -6.08033211e-09] [ 6.08033211e-09 -2.93960777e-09 -9.56998616e-10] [-6.08033211e-09 -2.93960777e-09 9.56998616e-10] [ 6.08033211e-09 2.93960777e-09 9.56998616e-10] [-6.08033211e-09 2.93960777e-09 -9.56998616e-10] [ 6.08033211e-09 -9.56998616e-10 -2.93960777e-09] [-6.08033211e-09 9.56998616e-10 -2.93960777e-09] [ 6.08033211e-09 9.56998616e-10 2.93960777e-09] [-6.08033211e-09 -9.56998616e-10 2.93960777e-09] [-9.56998616e-10 -2.93960777e-09 6.08033211e-09] [ 9.56998616e-10 -2.93960777e-09 -6.08033211e-09] [ 9.56998616e-10 2.93960777e-09 6.08033211e-09] [-9.56998616e-10 2.93960777e-09 -6.08033211e-09] [-2.93960777e-09 6.08033211e-09 -9.56998616e-10] [-2.93960777e-09 -6.08033211e-09 9.56998616e-10] [ 2.93960777e-09 6.08033211e-09 9.56998616e-10] [ 2.93960777e-09 -6.08033211e-09 -9.56998616e-10]] stress = [ 3.44999803e-11 3.44999803e-11 3.44999803e-11 -6.26532058e-28 -2.30717664e-34 2.61687787e-52] energy per atom = -3.4159755170019683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0