element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP36_60_3d_cd Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8081', '1.2141438', '0.55606771', '0.72451015', '0.80771218', '0.040369478', '0.12906703', '0.60498374', '0.30737472', '0.045011411', '0.89406112', '0.36137916', '0.95104446', '0.22077286', '0.084386976', '0.05596462'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80771218 0.04036948 0.12906703] [0.60498374 0.30737472 0.04501141] [0.89406112 0.36137916 0.95104446] [0. 0.72451015 0.25 ] [0.22077286 0.08438698 0.05596462]] spacegroup = 60 cell = [[8.8081, 0, 0], [0, 10.6943, 0], [0, 0, 4.8979]] ========================================= Step Time Energy fmax BFGS: 0 17:03:54 -327.679321 1.324195 BFGS: 1 17:03:54 -328.048128 0.862136 BFGS: 2 17:03:54 -328.266665 0.575037 BFGS: 3 17:03:55 -328.289287 0.533318 BFGS: 4 17:03:55 -328.332636 0.455700 BFGS: 5 17:03:55 -328.366689 0.407705 BFGS: 6 17:03:55 -328.410918 0.360447 BFGS: 7 17:03:55 -328.453577 0.316117 BFGS: 8 17:03:55 -328.493878 0.283605 BFGS: 9 17:03:55 -328.531296 0.307675 BFGS: 10 17:03:56 -328.566265 0.314143 BFGS: 11 17:03:56 -328.599251 0.304078 BFGS: 12 17:03:56 -328.630577 0.281600 BFGS: 13 17:03:56 -328.660424 0.247795 BFGS: 14 17:03:56 -328.688960 0.204092 BFGS: 15 17:03:56 -328.716033 0.197732 BFGS: 16 17:03:56 -328.741280 0.201088 BFGS: 17 17:03:56 -328.764566 0.195399 BFGS: 18 17:03:56 -328.785915 0.179660 BFGS: 19 17:03:56 -328.803960 0.197769 BFGS: 20 17:03:56 -328.815142 0.183420 BFGS: 21 17:03:56 -328.829447 0.122461 BFGS: 22 17:03:56 -328.835904 0.126048 BFGS: 23 17:03:56 -328.843422 0.121058 BFGS: 24 17:03:57 -328.854421 0.165157 BFGS: 25 17:03:57 -328.871337 0.223765 BFGS: 26 17:03:57 -328.886567 0.227337 BFGS: 27 17:03:57 -328.901481 0.194617 BFGS: 28 17:03:57 -328.915611 0.137043 BFGS: 29 17:03:57 -328.924384 0.124436 BFGS: 30 17:03:57 -328.926947 0.113227 BFGS: 31 17:03:57 -328.928983 0.118634 BFGS: 32 17:03:57 -328.930007 0.121274 BFGS: 33 17:03:57 -328.931606 0.120416 BFGS: 34 17:03:57 -328.933703 0.115066 BFGS: 35 17:03:57 -328.936866 0.108143 BFGS: 36 17:03:57 -328.940384 0.115702 BFGS: 37 17:03:58 -328.944334 0.118622 BFGS: 38 17:03:58 -328.948730 0.122502 BFGS: 39 17:03:58 -328.953579 0.126247 BFGS: 40 17:03:58 -328.958587 0.125984 BFGS: 41 17:03:58 -328.963758 0.122628 BFGS: 42 17:03:58 -328.969031 0.117293 BFGS: 43 17:03:58 -328.974322 0.110562 BFGS: 44 17:03:58 -328.979427 0.102597 BFGS: 45 17:03:58 -328.984306 0.093130 BFGS: 46 17:03:58 -328.988833 0.083201 BFGS: 47 17:03:58 -328.992946 0.072958 BFGS: 48 17:03:58 -328.996563 0.062905 BFGS: 49 17:03:58 -328.999686 0.052728 BFGS: 50 17:03:59 -329.002294 0.042369 BFGS: 51 17:03:59 -329.004359 0.031736 BFGS: 52 17:03:59 -329.005836 0.020753 BFGS: 53 17:03:59 -329.006682 0.017224 BFGS: 54 17:04:00 -329.006859 0.014035 BFGS: 55 17:04:00 -329.006880 0.013705 BFGS: 56 17:04:00 -329.006943 0.011563 BFGS: 57 17:04:00 -329.006962 0.011052 BFGS: 58 17:04:00 -329.007008 0.008912 BFGS: 59 17:04:01 -329.007071 0.008689 BFGS: 60 17:04:01 -329.007165 0.007916 BFGS: 61 17:04:01 -329.007230 0.004791 BFGS: 62 17:04:01 -329.007253 0.003978 BFGS: 63 17:04:02 -329.007258 0.004850 BFGS: 64 17:04:02 -329.007261 0.005286 BFGS: 65 17:04:02 -329.007267 0.006089 BFGS: 66 17:04:03 -329.007277 0.006592 BFGS: 67 17:04:04 -329.007293 0.006663 BFGS: 68 17:04:04 -329.007317 0.005722 BFGS: 69 17:04:04 -329.007347 0.005278 BFGS: 70 17:04:04 -329.007372 0.004549 BFGS: 71 17:04:05 -329.007383 0.002718 BFGS: 72 17:04:05 -329.007386 0.001160 BFGS: 73 17:04:06 -329.007386 0.000394 BFGS: 74 17:04:06 -329.007387 0.000125 BFGS: 75 17:04:07 -329.007387 0.000051 BFGS: 76 17:04:07 -329.007387 0.000014 BFGS: 77 17:04:08 -329.007387 0.000001 BFGS: 78 17:04:08 -329.007387 0.000000 BFGS: 79 17:04:08 -329.007387 0.000000 BFGS: 80 17:04:08 -329.007387 0.000000 BFGS: 81 17:04:08 -329.007387 0.000000 Minimization converged after 81 steps. Maximum force component: 4.9208599933563135e-09 eV/Angstrom Maximum stress component: 9.167845022713398e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.33270360e-01 4.20370753e-02 1.27802291e-01] [6.66729640e-01 4.57962925e-01 6.27802291e-01] [1.66729640e-01 4.20370753e-02 3.72197709e-01] [3.33270360e-01 4.57962925e-01 8.72197709e-01] [1.66729640e-01 9.57962925e-01 8.72197709e-01] [3.33270360e-01 5.42037075e-01 3.72197709e-01] [8.33270360e-01 9.57962925e-01 6.27802291e-01] [6.66729640e-01 5.42037075e-01 1.27802291e-01] [6.08404764e-01 2.91492368e-01 4.82629525e-02] [8.91595236e-01 2.08507632e-01 5.48262952e-01] [3.91595236e-01 2.91492368e-01 4.51737048e-01] [1.08404764e-01 2.08507632e-01 9.51737048e-01] [3.91595236e-01 7.08507632e-01 9.51737048e-01] [1.08404764e-01 7.91492368e-01 4.51737048e-01] [6.08404764e-01 7.08507632e-01 5.48262952e-01] [8.91595236e-01 7.91492368e-01 4.82629525e-02] [8.86223917e-01 3.81670107e-01 9.41061113e-01] [6.13776083e-01 1.18329893e-01 4.41061113e-01] [1.13776083e-01 3.81670107e-01 5.58938887e-01] [3.86223917e-01 1.18329893e-01 5.89388865e-02] [1.13776083e-01 6.18329893e-01 5.89388865e-02] [3.86223917e-01 8.81670107e-01 5.58938887e-01] [8.86223917e-01 6.18329893e-01 4.41061113e-01] [6.13776083e-01 8.81670107e-01 9.41061113e-01] [0.00000000e+00 7.04987732e-01 2.50000000e-01] [5.00000000e-01 7.95012268e-01 7.50000000e-01] [7.76422721e-33 2.95012268e-01 7.50000000e-01] [5.00000000e-01 2.04987732e-01 2.50000000e-01] [2.04073923e-01 8.34635355e-02 6.15245371e-02] [2.95926077e-01 4.16536465e-01 5.61524537e-01] [7.95926077e-01 8.34635355e-02 4.38475463e-01] [7.04073923e-01 4.16536465e-01 9.38475463e-01] [7.95926077e-01 9.16536465e-01 9.38475463e-01] [7.04073923e-01 5.83463535e-01 4.38475463e-01] [2.04073923e-01 9.16536465e-01 5.61524537e-01] [2.95926077e-01 5.83463535e-01 6.15245371e-02]] cellpar = Cell([[8.608735464029737, 9.146974014113346e-36, 0.0], [3.8547663090919416e-36, 10.120137096079588, 0.0], [0.0, 0.0, 4.860172615933223]]) forces = [[-2.81989519e-10 4.71182519e-10 -2.21144001e-10] [ 2.81989519e-10 -4.71182519e-10 -2.21144001e-10] [ 2.81989519e-10 4.71182519e-10 2.21144001e-10] [-2.81989519e-10 -4.71182519e-10 2.21144001e-10] [ 2.81989519e-10 -4.71182519e-10 2.21144001e-10] [-2.81989519e-10 4.71182519e-10 2.21144001e-10] [-2.81989519e-10 -4.71182519e-10 -2.21144001e-10] [ 2.81989519e-10 4.71182519e-10 -2.21144001e-10] [ 7.99329178e-10 -1.13429048e-09 -1.39698521e-09] [-7.99329178e-10 1.13429048e-09 -1.39698521e-09] [-7.99329178e-10 -1.13429048e-09 1.39698521e-09] [ 7.99329178e-10 1.13429048e-09 1.39698521e-09] [-7.99329178e-10 1.13429048e-09 1.39698521e-09] [ 7.99329178e-10 -1.13429048e-09 1.39698521e-09] [ 7.99329178e-10 1.13429048e-09 -1.39698521e-09] [-7.99329178e-10 -1.13429048e-09 -1.39698521e-09] [-1.15551219e-09 -8.87983473e-10 4.01653430e-10] [ 1.15551219e-09 8.87983473e-10 4.01653430e-10] [ 1.15551219e-09 -8.87983473e-10 -4.01653430e-10] [-1.15551219e-09 8.87983473e-10 -4.01653430e-10] [ 1.15551219e-09 8.87983473e-10 -4.01653430e-10] [-1.15551219e-09 -8.87983473e-10 -4.01653430e-10] [-1.15551219e-09 8.87983473e-10 4.01653430e-10] [ 1.15551219e-09 -8.87983473e-10 4.01653430e-10] [-2.49246989e-46 -6.54362287e-10 2.39625011e-31] [ 2.49246989e-46 6.54362287e-10 0.00000000e+00] [ 8.48886856e-31 6.54362287e-10 0.00000000e+00] [-2.49246989e-46 -6.54362287e-10 1.19812505e-31] [-4.21098418e-10 -4.92085999e-09 1.31551848e-10] [ 4.21098418e-10 4.92085999e-09 1.31551848e-10] [ 4.21098418e-10 -4.92085999e-09 -1.31551848e-10] [-4.21098418e-10 4.92085999e-09 -1.31551848e-10] [ 4.21098418e-10 4.92085999e-09 -1.31551848e-10] [-4.21098418e-10 -4.92085999e-09 -1.31551848e-10] [-4.21098418e-10 4.92085999e-09 1.31551848e-10] [ 4.21098418e-10 -4.92085999e-09 1.31551848e-10]] stress = [-6.45350822e-11 -1.97576884e-11 -9.16784502e-11 0.00000000e+00 0.00000000e+00 1.41812477e-47] energy per atom = -9.139094070594204 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0