element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_125_ijlm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3665', '0.35354385', '0.8757753', '0.93750359', '0.49806266', '0.40337147', '0.86804411', '0.64494387', '0.52187962', '0.26016419'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.6257753 0.6257753 0. ] [0.68750359 0.68750359 0.5 ] [0.24806266 0. 0.5 ] [0.65337147 0.15337147 0.86804411] [0.39494387 0.27187962 0.26016419]] spacegroup = 125 cell = [[12.3665, 0, 0], [0, 12.3665, 0], [0, 0, 4.3721]] ========================================= Step Time Energy fmax BFGS: 0 16:10:52 -324.836050 4.615398 BFGS: 1 16:10:53 -326.548617 1.481922 BFGS: 2 16:10:53 -327.226127 0.748087 BFGS: 3 16:10:53 -327.421264 0.900893 BFGS: 4 16:10:53 -327.566398 1.038742 BFGS: 5 16:10:54 -327.679251 1.065728 BFGS: 6 16:10:54 -327.770062 1.010358 BFGS: 7 16:10:54 -327.843834 0.921359 BFGS: 8 16:10:54 -327.901678 0.828912 BFGS: 9 16:10:55 -327.946880 0.750117 BFGS: 10 16:10:55 -327.986290 0.687174 BFGS: 11 16:10:55 -328.024328 0.636666 BFGS: 12 16:10:55 -328.062871 0.594652 BFGS: 13 16:10:56 -328.102466 0.558381 BFGS: 14 16:10:56 -328.143143 0.526165 BFGS: 15 16:10:56 -328.184751 0.496974 BFGS: 16 16:10:57 -328.227089 0.470150 BFGS: 17 16:10:57 -328.269941 0.448221 BFGS: 18 16:10:57 -328.313098 0.460465 BFGS: 19 16:10:57 -328.356358 0.468267 BFGS: 20 16:10:58 -328.399528 0.472272 BFGS: 21 16:10:58 -328.442427 0.473011 BFGS: 22 16:10:58 -328.484900 0.470929 BFGS: 23 16:10:58 -328.526945 0.467339 BFGS: 24 16:10:59 -328.568323 0.461563 BFGS: 25 16:10:59 -328.608893 0.454087 BFGS: 26 16:10:59 -328.648640 0.445011 BFGS: 27 16:10:59 -328.687394 0.434307 BFGS: 28 16:10:59 -328.725033 0.422177 BFGS: 29 16:11:00 -328.761456 0.408808 BFGS: 30 16:11:00 -328.796577 0.394372 BFGS: 31 16:11:00 -328.830324 0.379019 BFGS: 32 16:11:01 -328.862634 0.362879 BFGS: 33 16:11:01 -328.893453 0.346067 BFGS: 34 16:11:01 -328.922735 0.328680 BFGS: 35 16:11:01 -328.950443 0.310805 BFGS: 36 16:11:01 -328.976545 0.292514 BFGS: 37 16:11:02 -329.001016 0.273872 BFGS: 38 16:11:02 -329.023833 0.254933 BFGS: 39 16:11:02 -329.044981 0.235746 BFGS: 40 16:11:02 -329.064445 0.216351 BFGS: 41 16:11:03 -329.082216 0.196784 BFGS: 42 16:11:03 -329.098286 0.177076 BFGS: 43 16:11:03 -329.112649 0.157255 BFGS: 44 16:11:03 -329.125299 0.137345 BFGS: 45 16:11:04 -329.136249 0.117431 BFGS: 46 16:11:04 -329.145488 0.097473 BFGS: 47 16:11:04 -329.153002 0.077437 BFGS: 48 16:11:04 -329.158780 0.057318 BFGS: 49 16:11:04 -329.162816 0.037125 BFGS: 50 16:11:05 -329.165099 0.016917 BFGS: 51 16:11:05 -329.165656 0.010441 BFGS: 52 16:11:05 -329.165668 0.010215 BFGS: 53 16:11:05 -329.165717 0.007483 BFGS: 54 16:11:06 -329.165721 0.007443 BFGS: 55 16:11:06 -329.165740 0.007907 BFGS: 56 16:11:06 -329.165762 0.008197 BFGS: 57 16:11:06 -329.165802 0.008613 BFGS: 58 16:11:06 -329.165847 0.010241 BFGS: 59 16:11:06 -329.165892 0.012867 BFGS: 60 16:11:07 -329.165927 0.011326 BFGS: 61 16:11:07 -329.165950 0.006647 BFGS: 62 16:11:07 -329.165961 0.004140 BFGS: 63 16:11:07 -329.165964 0.002392 BFGS: 64 16:11:07 -329.165965 0.000867 BFGS: 65 16:11:08 -329.165966 0.000506 BFGS: 66 16:11:08 -329.165966 0.000455 BFGS: 67 16:11:08 -329.165966 0.000582 BFGS: 68 16:11:08 -329.165966 0.000516 BFGS: 69 16:11:08 -329.165966 0.000327 BFGS: 70 16:11:09 -329.165966 0.000116 BFGS: 71 16:11:09 -329.165966 0.000018 BFGS: 72 16:11:09 -329.165966 0.000004 BFGS: 73 16:11:09 -329.165966 0.000001 BFGS: 74 16:11:09 -329.165966 0.000000 BFGS: 75 16:11:09 -329.165966 0.000000 BFGS: 76 16:11:10 -329.165966 0.000000 BFGS: 77 16:11:10 -329.165966 0.000000 BFGS: 78 16:11:10 -329.165966 0.000000 BFGS: 79 16:11:10 -329.165966 0.000000 Minimization converged after 79 steps. Maximum force component: 5.210534556745291e-09 eV/Angstrom Maximum stress component: 1.359938428216788e-10 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.34209671e-01 6.34209671e-01 2.30864695e-34] [3.65790329e-01 3.65790329e-01 0.00000000e+00] [3.65790329e-01 6.34209671e-01 1.03626767e-34] [6.34209671e-01 3.65790329e-01 4.91899208e-35] [8.65790329e-01 8.65790329e-01 0.00000000e+00] [1.34209671e-01 1.34209671e-01 1.48881494e-34] [1.34209671e-01 8.65790329e-01 0.00000000e+00] [8.65790329e-01 1.34209671e-01 0.00000000e+00] [6.80577546e-01 6.80577546e-01 5.00000000e-01] [3.19422454e-01 3.19422454e-01 5.00000000e-01] [3.19422454e-01 6.80577546e-01 5.00000000e-01] [6.80577546e-01 3.19422454e-01 5.00000000e-01] [8.19422454e-01 8.19422454e-01 5.00000000e-01] [1.80577546e-01 1.80577546e-01 5.00000000e-01] [1.80577546e-01 8.19422454e-01 5.00000000e-01] [8.19422454e-01 1.80577546e-01 5.00000000e-01] [2.52253999e-01 0.00000000e+00 5.00000000e-01] [7.47746001e-01 4.62292260e-33 5.00000000e-01] [0.00000000e+00 2.52253999e-01 5.00000000e-01] [0.00000000e+00 7.47746001e-01 5.00000000e-01] [2.47746001e-01 5.00000000e-01 5.00000000e-01] [7.52253999e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.47746001e-01 5.00000000e-01] [5.00000000e-01 7.52253999e-01 5.00000000e-01] [6.58379055e-01 1.58379055e-01 8.33340647e-01] [3.41620945e-01 8.41620945e-01 8.33340647e-01] [8.41620945e-01 6.58379055e-01 8.33340647e-01] [1.58379055e-01 3.41620945e-01 8.33340647e-01] [3.41620945e-01 1.58379055e-01 1.66659353e-01] [6.58379055e-01 8.41620945e-01 1.66659353e-01] [1.58379055e-01 6.58379055e-01 1.66659353e-01] [8.41620945e-01 3.41620945e-01 1.66659353e-01] [3.93817898e-01 2.69073915e-01 2.69740842e-01] [6.06182102e-01 7.30926085e-01 2.69740842e-01] [7.30926085e-01 3.93817898e-01 2.69740842e-01] [2.69073915e-01 6.06182102e-01 2.69740842e-01] [6.06182102e-01 2.69073915e-01 7.30259158e-01] [3.93817898e-01 7.30926085e-01 7.30259158e-01] [2.69073915e-01 3.93817898e-01 7.30259158e-01] [7.30926085e-01 6.06182102e-01 7.30259158e-01] [1.06182102e-01 2.30926085e-01 7.30259158e-01] [8.93817898e-01 7.69073915e-01 7.30259158e-01] [7.69073915e-01 1.06182102e-01 7.30259158e-01] [2.30926085e-01 8.93817898e-01 7.30259158e-01] [8.93817898e-01 2.30926085e-01 2.69740842e-01] [1.06182102e-01 7.69073915e-01 2.69740842e-01] [2.30926085e-01 1.06182102e-01 2.69740842e-01] [7.69073915e-01 8.93817898e-01 2.69740842e-01]] cellpar = Cell([[12.684302407507346, 7.303150863533672e-37, 8.144831991800417e-40], [1.9452490599957347e-37, 12.684302407507337, -6.444149726405525e-20], [-1.5295826101398089e-38, -2.3315409777065227e-20, 4.588234977596906]]) forces = [[-1.31967331e-09 -1.31967331e-09 6.47826827e-30] [ 1.31967331e-09 1.31967331e-09 -6.81759444e-30] [ 1.31967331e-09 -1.31967331e-09 6.47826827e-30] [-1.31967331e-09 1.31967331e-09 -6.70448571e-30] [ 1.31967331e-09 1.31967331e-09 -6.44999108e-30] [-1.31967331e-09 -1.31967331e-09 7.04381189e-30] [-1.31967331e-09 1.31967331e-09 -6.25205082e-30] [ 1.31967331e-09 -1.31967331e-09 6.47826827e-30] [ 1.74094600e-10 1.74094600e-10 -8.84472501e-31] [-1.74094600e-10 -1.74094600e-10 7.43086595e-31] [-1.74094600e-10 1.74094600e-10 -8.84472501e-31] [ 1.74094600e-10 -1.74094600e-10 8.84472501e-31] [-1.74094600e-10 -1.74094600e-10 1.78934230e-30] [ 1.74094600e-10 1.74094600e-10 2.46614748e-31] [ 1.74094600e-10 -1.74094600e-10 2.69421210e-30] [-1.74094600e-10 1.74094600e-10 -1.78934230e-30] [ 5.21053456e-09 -1.25076878e-30 -2.26217450e-31] [-5.21053456e-09 2.50153757e-30 -1.13108725e-31] [-1.25076878e-30 5.21053456e-09 -2.62171739e-29] [-7.99081189e-47 -5.21053456e-09 2.64716685e-29] [-5.21053456e-09 -1.25076878e-30 2.26217450e-31] [ 5.21053456e-09 -6.25384392e-31 1.13108725e-31] [ 1.25076878e-30 -5.21053456e-09 2.62454510e-29] [ 7.99081189e-47 5.21053456e-09 -2.64716685e-29] [-3.02045213e-09 -3.02045213e-09 4.90271529e-10] [ 3.02045213e-09 3.02045213e-09 4.90271529e-10] [ 3.02045213e-09 -3.02045213e-09 4.90271529e-10] [-3.02045213e-09 3.02045213e-09 4.90271529e-10] [ 3.02045213e-09 -3.02045213e-09 -4.90271529e-10] [-3.02045213e-09 3.02045213e-09 -4.90271529e-10] [-3.02045213e-09 -3.02045213e-09 -4.90271529e-10] [ 3.02045213e-09 3.02045213e-09 -4.90271529e-10] [-2.65775956e-11 6.57850506e-10 -2.38947047e-09] [ 2.65775956e-11 -6.57850506e-10 -2.38947047e-09] [-6.57850506e-10 -2.65775956e-11 -2.38947047e-09] [ 6.57850506e-10 2.65775956e-11 -2.38947047e-09] [ 2.65775956e-11 6.57850506e-10 2.38947047e-09] [-2.65775956e-11 -6.57850506e-10 2.38947047e-09] [ 6.57850506e-10 -2.65775956e-11 2.38947047e-09] [-6.57850506e-10 2.65775956e-11 2.38947047e-09] [ 2.65775956e-11 -6.57850506e-10 2.38947047e-09] [-2.65775956e-11 6.57850506e-10 2.38947047e-09] [ 6.57850506e-10 2.65775956e-11 2.38947047e-09] [-6.57850506e-10 -2.65775956e-11 2.38947047e-09] [-2.65775956e-11 -6.57850506e-10 -2.38947047e-09] [ 2.65775956e-11 6.57850506e-10 -2.38947047e-09] [-6.57850506e-10 2.65775956e-11 -2.38947047e-09] [ 6.57850506e-10 -2.65775956e-11 -2.38947047e-09]] stress = [-1.13320053e-10 -1.13320053e-10 -1.35993843e-10 -4.16678242e-28 -3.18455250e-49 2.34537533e-64] energy per atom = -6.857624300872479 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0