element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 12:50:47 -104.907356 0.478434 BFGS: 1 12:50:47 -104.911571 0.469300 BFGS: 2 12:50:47 -104.936414 0.411507 BFGS: 3 12:50:48 -104.955717 0.361067 BFGS: 4 12:50:48 -104.972877 0.316981 BFGS: 5 12:50:48 -104.989347 0.277843 BFGS: 6 12:50:49 -105.005655 0.243473 BFGS: 7 12:50:49 -105.021931 0.260857 BFGS: 8 12:50:49 -105.038156 0.269408 BFGS: 9 12:50:50 -105.054263 0.270011 BFGS: 10 12:50:50 -105.070194 0.263387 BFGS: 11 12:50:50 -105.085915 0.250180 BFGS: 12 12:50:50 -105.101422 0.231059 BFGS: 13 12:50:51 -105.116718 0.217622 BFGS: 14 12:50:51 -105.131779 0.243974 BFGS: 15 12:50:51 -105.146501 0.270559 BFGS: 16 12:50:52 -105.160667 0.296937 BFGS: 17 12:50:52 -105.173973 0.322325 BFGS: 18 12:50:52 -105.186198 0.345672 BFGS: 19 12:50:52 -105.197425 0.366167 BFGS: 20 12:50:52 -105.208073 0.383956 BFGS: 21 12:50:53 -105.218674 0.400186 BFGS: 22 12:50:53 -105.230835 0.414826 BFGS: 23 12:50:53 -105.247673 0.427472 BFGS: 24 12:50:54 -105.271972 0.437553 BFGS: 25 12:50:54 -105.307207 0.444154 BFGS: 26 12:50:54 -105.359023 0.445398 BFGS: 27 12:50:55 -105.438602 0.540111 BFGS: 28 12:50:55 -105.567959 0.748899 BFGS: 29 12:50:55 -105.755366 0.731971 BFGS: 30 12:50:56 -105.895061 0.345767 BFGS: 31 12:50:56 -105.936610 0.313122 BFGS: 32 12:50:56 -105.944378 0.299016 BFGS: 33 12:50:57 -105.964403 0.249475 BFGS: 34 12:50:57 -105.980523 0.195854 BFGS: 35 12:50:57 -105.995538 0.136915 BFGS: 36 12:50:57 -106.005585 0.105961 BFGS: 37 12:50:58 -106.007424 0.085428 BFGS: 38 12:50:58 -106.010384 0.066127 BFGS: 39 12:50:58 -106.012200 0.061945 BFGS: 40 12:50:58 -106.012599 0.056373 BFGS: 41 12:50:59 -106.014343 0.027380 BFGS: 42 12:50:59 -106.014698 0.013461 BFGS: 43 12:50:59 -106.014768 0.008236 BFGS: 44 12:50:59 -106.014778 0.008005 BFGS: 45 12:50:59 -106.014799 0.007391 BFGS: 46 12:51:00 -106.014841 0.007848 BFGS: 47 12:51:00 -106.014918 0.010718 BFGS: 48 12:51:00 -106.015008 0.009747 BFGS: 49 12:51:00 -106.015066 0.010203 BFGS: 50 12:51:01 -106.015092 0.010963 BFGS: 51 12:51:01 -106.015118 0.011625 BFGS: 52 12:51:01 -106.015205 0.015992 BFGS: 53 12:51:01 -106.016324 0.065541 BFGS: 54 12:51:02 -106.034335 0.165659 BFGS: 55 12:51:02 -106.068346 0.104906 BFGS: 56 12:51:02 -106.073594 0.120066 BFGS: 57 12:51:02 -106.082734 0.136119 BFGS: 58 12:51:02 -106.089907 0.137661 BFGS: 59 12:51:03 -106.096456 0.125999 BFGS: 60 12:51:03 -106.102189 0.104440 BFGS: 61 12:51:03 -106.106732 0.074631 BFGS: 62 12:51:03 -106.109588 0.036692 BFGS: 63 12:51:03 -106.110243 0.006448 BFGS: 64 12:51:03 -106.110272 0.004047 BFGS: 65 12:51:04 -106.110293 0.000737 BFGS: 66 12:51:04 -106.110294 0.000380 BFGS: 67 12:51:04 -106.110294 0.000060 BFGS: 68 12:51:04 -106.110294 0.000017 BFGS: 69 12:51:04 -106.110294 0.000006 BFGS: 70 12:51:04 -106.110294 0.000001 BFGS: 71 12:51:05 -106.110294 0.000000 BFGS: 72 12:51:05 -106.110294 0.000000 Minimization converged after 72 steps. Maximum force component: 6.711851990859331e-09 eV/Angstrom Maximum stress component: 1.0861685479469953e-10 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'] basis = [[6.40038591e-32 1.40006320e-31 2.47358269e-01] [6.66666667e-01 3.33333333e-01 5.80691603e-01] [3.33333333e-01 6.66666667e-01 9.14024936e-01] [1.00000000e+00 1.00000000e+00 7.52641731e-01] [6.66666667e-01 3.33333333e-01 8.59750641e-02] [3.33333333e-01 6.66666667e-01 4.19308397e-01] [7.37734908e-01 7.73199283e-01 2.64042863e-01] [2.26800717e-01 9.64535625e-01 2.64042863e-01] [3.54643748e-02 2.62265092e-01 2.64042863e-01] [4.04401575e-01 1.06532617e-01 5.97376197e-01] [8.93467383e-01 2.97868959e-01 5.97376197e-01] [7.02131041e-01 5.95598425e-01 5.97376197e-01] [7.10682418e-02 4.39865950e-01 9.30709530e-01] [5.60134050e-01 6.31202292e-01 9.30709530e-01] [3.68797708e-01 9.28931758e-01 9.30709530e-01] [2.62265092e-01 2.26800717e-01 7.35957137e-01] [7.73199283e-01 3.54643748e-02 7.35957137e-01] [9.64535625e-01 7.37734908e-01 7.35957137e-01] [9.28931758e-01 5.60134050e-01 6.92904699e-02] [4.39865950e-01 3.68797708e-01 6.92904699e-02] [6.31202292e-01 7.10682418e-02 6.92904699e-02] [5.95598425e-01 8.93467383e-01 4.02623803e-01] [1.06532617e-01 7.02131041e-01 4.02623803e-01] [2.97868959e-01 4.04401575e-01 4.02623803e-01]] cellpar = Cell([[9.759182065984799, 8.554734147299363e-14, -1.2286391235813818e-16], [-4.879591032992472, 8.451699589300297, -4.901580341354546e-16], [-7.526762171088365e-17, 4.493688441373385e-15, 5.1767661306457295]]) forces = [[ 9.75897917e-26 -5.82622242e-24 -6.71185199e-09] [ 9.75894709e-26 -5.82622223e-24 -6.71185199e-09] [ 9.75887224e-26 -5.82622168e-24 -6.71185199e-09] [-9.75954588e-26 5.82622223e-24 6.71185199e-09] [-9.75956726e-26 5.82622186e-24 6.71185199e-09] [-9.75955657e-26 5.82622168e-24 6.71185199e-09] [ 8.68270883e-10 -5.81687250e-09 -5.38820337e-10] [ 4.60342391e-09 3.66038089e-09 -5.38820337e-10] [-5.47169479e-09 2.15649161e-09 -5.38820337e-10] [ 8.68270883e-10 -5.81687250e-09 -5.38820337e-10] [ 4.60342391e-09 3.66038089e-09 -5.38820337e-10] [-5.47169479e-09 2.15649161e-09 -5.38820337e-10] [ 8.68270883e-10 -5.81687250e-09 -5.38820337e-10] [ 4.60342391e-09 3.66038089e-09 -5.38820337e-10] [-5.47169479e-09 2.15649161e-09 -5.38820337e-10] [-8.68270883e-10 5.81687250e-09 5.38820337e-10] [-4.60342391e-09 -3.66038089e-09 5.38820337e-10] [ 5.47169479e-09 -2.15649161e-09 5.38820337e-10] [-8.68270883e-10 5.81687250e-09 5.38820337e-10] [-4.60342391e-09 -3.66038089e-09 5.38820337e-10] [ 5.47169479e-09 -2.15649161e-09 5.38820337e-10] [-8.68270883e-10 5.81687250e-09 5.38820337e-10] [-4.60342391e-09 -3.66038089e-09 5.38820337e-10] [ 5.47169479e-09 -2.15649161e-09 5.38820337e-10]] stress = [-1.08616855e-10 -1.08616855e-10 -6.80370537e-11 6.60451792e-26 -1.06800961e-26 -2.19669685e-26] energy per atom = -4.421262243539018 ===============================================