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 18:17:44 -272.099699 1.3712 BFGS: 1 18:17:44 -272.239132 1.3655 BFGS: 2 18:17:44 -272.516531 1.3487 BFGS: 3 18:17:44 -272.736401 1.3306 BFGS: 4 18:17:44 -272.925810 1.3122 BFGS: 5 18:17:44 -273.098646 1.2936 BFGS: 6 18:17:44 -273.262229 1.2752 BFGS: 7 18:17:44 -273.420528 1.2568 BFGS: 8 18:17:44 -273.575753 1.2386 BFGS: 9 18:17:45 -273.729158 1.2206 BFGS: 10 18:17:45 -273.881465 1.2027 BFGS: 11 18:17:45 -274.033079 1.1849 BFGS: 12 18:17:45 -274.184224 1.1672 BFGS: 13 18:17:45 -274.335008 1.1496 BFGS: 14 18:17:45 -274.485467 1.1321 BFGS: 15 18:17:45 -274.635592 1.1146 BFGS: 16 18:17:45 -274.785344 1.0972 BFGS: 17 18:17:45 -274.934665 1.0798 BFGS: 18 18:17:45 -275.083482 1.0624 BFGS: 19 18:17:45 -275.231714 1.0450 BFGS: 20 18:17:45 -275.379276 1.0276 BFGS: 21 18:17:45 -275.526075 1.0102 BFGS: 22 18:17:45 -275.672020 0.9928 BFGS: 23 18:17:46 -275.817015 0.9754 BFGS: 24 18:17:46 -275.960964 0.9579 BFGS: 25 18:17:46 -276.103773 0.9404 BFGS: 26 18:17:46 -276.245344 0.9229 BFGS: 27 18:17:46 -276.385583 0.9052 BFGS: 28 18:17:46 -276.524397 0.8876 BFGS: 29 18:17:46 -276.661690 0.8698 BFGS: 30 18:17:46 -276.797371 0.8520 BFGS: 31 18:17:46 -276.931351 0.8341 BFGS: 32 18:17:46 -277.063539 0.8162 BFGS: 33 18:17:46 -277.193848 0.7981 BFGS: 34 18:17:46 -277.322193 0.7800 BFGS: 35 18:17:46 -277.448490 0.7617 BFGS: 36 18:17:47 -277.572658 0.7434 BFGS: 37 18:17:47 -277.694616 0.7249 BFGS: 38 18:17:47 -277.814288 0.7064 BFGS: 39 18:17:47 -277.931598 0.6878 BFGS: 40 18:17:47 -278.046472 0.6690 BFGS: 41 18:17:47 -278.158840 0.6501 BFGS: 42 18:17:47 -278.268631 0.6312 BFGS: 43 18:17:47 -278.375778 0.6121 BFGS: 44 18:17:47 -278.480217 0.5928 BFGS: 45 18:17:48 -278.581884 0.5735 BFGS: 46 18:17:48 -278.680717 0.5541 BFGS: 47 18:17:48 -278.776656 0.5345 BFGS: 48 18:17:48 -278.869644 0.5148 BFGS: 49 18:17:48 -278.959624 0.4950 BFGS: 50 18:17:48 -279.046542 0.4750 BFGS: 51 18:17:48 -279.130343 0.4550 BFGS: 52 18:17:48 -279.210977 0.4348 BFGS: 53 18:17:48 -279.288393 0.4145 BFGS: 54 18:17:48 -279.362542 0.3940 BFGS: 55 18:17:48 -279.433375 0.3735 BFGS: 56 18:17:48 -279.500846 0.3528 BFGS: 57 18:17:48 -279.564909 0.3320 BFGS: 58 18:17:48 -279.625519 0.3110 BFGS: 59 18:17:49 -279.682631 0.2900 BFGS: 60 18:17:49 -279.736204 0.2688 BFGS: 61 18:17:49 -279.786194 0.2475 BFGS: 62 18:17:49 -279.832560 0.2261 BFGS: 63 18:17:49 -279.875261 0.2046 BFGS: 64 18:17:49 -279.914257 0.1829 BFGS: 65 18:17:49 -279.949510 0.1612 BFGS: 66 18:17:49 -279.980980 0.1393 BFGS: 67 18:17:49 -280.008632 0.1174 BFGS: 68 18:17:49 -280.032432 0.0958 BFGS: 69 18:17:49 -280.052349 0.0775 BFGS: 70 18:17:49 -280.068360 0.0587 BFGS: 71 18:17:49 -280.080458 0.0438 BFGS: 72 18:17:49 -280.088676 0.0400 BFGS: 73 18:17:49 -280.093197 0.0367 BFGS: 74 18:17:49 -280.094806 0.0345 BFGS: 75 18:17:49 -280.097735 0.0310 BFGS: 76 18:17:49 -280.102819 0.0313 BFGS: 77 18:17:49 -280.107419 0.0304 BFGS: 78 18:17:49 -280.109325 0.0200 BFGS: 79 18:17:50 -280.109665 0.0125 BFGS: 80 18:17:50 -280.109745 0.0093 BFGS: 81 18:17:50 -280.109845 0.0051 BFGS: 82 18:17:50 -280.109941 0.0025 BFGS: 83 18:17:50 -280.109984 0.0017 BFGS: 84 18:17:50 -280.109991 0.0011 BFGS: 85 18:17:50 -280.109992 0.0006 BFGS: 86 18:17:50 -280.109992 0.0002 BFGS: 87 18:17:50 -280.109992 0.0002 BFGS: 88 18:17:50 -280.109992 0.0001 BFGS: 89 18:17:50 -280.109992 0.0001 BFGS: 90 18:17:51 -280.109992 0.0000 BFGS: 91 18:17:51 -280.109992 0.0000 BFGS: 92 18:17:51 -280.109992 0.0000 BFGS: 93 18:17:51 -280.109992 0.0000 BFGS: 94 18:17:51 -280.109992 0.0000 BFGS: 95 18:17:51 -280.109992 0.0000 BFGS: 96 18:17:51 -280.109992 0.0000 BFGS: 97 18:17:51 -280.109992 0.0000 BFGS: 98 18:17:51 -280.109992 0.0000 BFGS: 99 18:17:52 -280.109992 0.0000 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