element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC48_15_ae3f_2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2218', '1.7345399', '1.0053449', '120.1697', '0.38297265', '0.26809323', '0.12365979', '0.94272102', '0.3097446', '0.10419553', '0.3288151', '0.017903941', '0.21138494', '0.47811122', '0.14057703', '0.10837587', '0.073344259', '0.50606235', '0.15851462', '0.54012699'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.38297265 0.25 ] [0.26809323 0.12365979 0.94272102] [0.3097446 0.10419553 0.3288151 ] [0.01790394 0.21138494 0.47811122] [0.14057703 0.10837587 0.07334426] [0.50606235 0.15851462 0.54012699]] spacegroup = 15 cell = [[7.2218, 0, 0], [0, 12.5265, 0], [-3.6488070820091, 0, 6.2769112657644]] ========================================= Step Time Energy fmax BFGS: 0 15:51:03 -438.861425 1.889189 BFGS: 1 15:51:03 -439.769169 0.926260 BFGS: 2 15:51:03 -440.076067 0.589337 BFGS: 3 15:51:04 -440.111395 0.513181 BFGS: 4 15:51:04 -440.131374 0.471256 BFGS: 5 15:51:04 -440.167886 0.405253 BFGS: 6 15:51:04 -440.211658 0.391418 BFGS: 7 15:51:04 -440.254000 0.405729 BFGS: 8 15:51:04 -440.293239 0.356056 BFGS: 9 15:51:04 -440.326833 0.270578 BFGS: 10 15:51:04 -440.353314 0.186201 BFGS: 11 15:51:04 -440.373382 0.195480 BFGS: 12 15:51:05 -440.390166 0.192753 BFGS: 13 15:51:05 -440.408420 0.191887 BFGS: 14 15:51:05 -440.431370 0.214407 BFGS: 15 15:51:05 -440.458699 0.210235 BFGS: 16 15:51:05 -440.482179 0.185582 BFGS: 17 15:51:05 -440.499151 0.174947 BFGS: 18 15:51:05 -440.516177 0.159423 BFGS: 19 15:51:05 -440.528083 0.141091 BFGS: 20 15:51:06 -440.536860 0.126828 BFGS: 21 15:51:06 -440.542677 0.117005 BFGS: 22 15:51:06 -440.548642 0.106088 BFGS: 23 15:51:06 -440.555698 0.118499 BFGS: 24 15:51:06 -440.562800 0.103645 BFGS: 25 15:51:06 -440.568229 0.092739 BFGS: 26 15:51:06 -440.571974 0.087793 BFGS: 27 15:51:07 -440.574554 0.086087 BFGS: 28 15:51:07 -440.576333 0.086606 BFGS: 29 15:51:07 -440.577646 0.087246 BFGS: 30 15:51:07 -440.578911 0.088430 BFGS: 31 15:51:07 -440.580481 0.089017 BFGS: 32 15:51:07 -440.582398 0.087700 BFGS: 33 15:51:07 -440.584694 0.083701 BFGS: 34 15:51:07 -440.587703 0.076739 BFGS: 35 15:51:07 -440.591944 0.103189 BFGS: 36 15:51:08 -440.596429 0.121290 BFGS: 37 15:51:08 -440.600808 0.108448 BFGS: 38 15:51:08 -440.604756 0.075867 BFGS: 39 15:51:08 -440.607997 0.050137 BFGS: 40 15:51:08 -440.610251 0.052028 BFGS: 41 15:51:08 -440.611342 0.041430 BFGS: 42 15:51:08 -440.611978 0.035798 BFGS: 43 15:51:08 -440.612108 0.033282 BFGS: 44 15:51:08 -440.612184 0.031070 BFGS: 45 15:51:09 -440.612296 0.028040 BFGS: 46 15:51:09 -440.612464 0.023955 BFGS: 47 15:51:09 -440.612634 0.020365 BFGS: 48 15:51:09 -440.612747 0.018740 BFGS: 49 15:51:09 -440.612826 0.018271 BFGS: 50 15:51:09 -440.612935 0.019091 BFGS: 51 15:51:09 -440.613148 0.029302 BFGS: 52 15:51:09 -440.613510 0.035259 BFGS: 53 15:51:10 -440.613928 0.028137 BFGS: 54 15:51:10 -440.614175 0.012402 BFGS: 55 15:51:10 -440.614237 0.004780 BFGS: 56 15:51:10 -440.614245 0.003311 BFGS: 57 15:51:10 -440.614247 0.003276 BFGS: 58 15:51:10 -440.614247 0.003265 BFGS: 59 15:51:11 -440.614248 0.003244 BFGS: 60 15:51:11 -440.614250 0.003169 BFGS: 61 15:51:11 -440.614253 0.003790 BFGS: 62 15:51:11 -440.614260 0.005440 BFGS: 63 15:51:11 -440.614270 0.005757 BFGS: 64 15:51:11 -440.614278 0.003554 BFGS: 65 15:51:12 -440.614281 0.000958 BFGS: 66 15:51:12 -440.614281 0.000060 BFGS: 67 15:51:12 -440.614281 0.000007 BFGS: 68 15:51:12 -440.614281 0.000003 BFGS: 69 15:51:12 -440.614281 0.000001 BFGS: 70 15:51:12 -440.614281 0.000000 BFGS: 71 15:51:13 -440.614281 0.000000 BFGS: 72 15:51:13 -440.614281 0.000000 Minimization converged after 72 steps. Maximum force component: 3.164655435275445e-09 eV/Angstrom Maximum stress component: 2.5018380108234084e-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 = [[0.00000000e+00 0.00000000e+00 1.36911435e-32] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 3.85449261e-01 2.50000000e-01] [5.00000000e-01 8.85449261e-01 2.50000000e-01] [1.89079999e-16 6.14550739e-01 7.50000000e-01] [5.00000000e-01 1.14550739e-01 7.50000000e-01] [2.61344500e-01 1.29417558e-01 9.38908530e-01] [7.38655500e-01 1.29417558e-01 5.61091470e-01] [7.61344500e-01 6.29417558e-01 9.38908530e-01] [2.38655500e-01 6.29417558e-01 5.61091470e-01] [7.38655500e-01 8.70582442e-01 6.10914703e-02] [2.61344500e-01 8.70582442e-01 4.38908530e-01] [2.38655500e-01 3.70582442e-01 6.10914703e-02] [7.61344500e-01 3.70582442e-01 4.38908530e-01] [3.14340615e-01 1.04985897e-01 3.23020729e-01] [6.85659385e-01 1.04985897e-01 1.76979271e-01] [8.14340615e-01 6.04985897e-01 3.23020729e-01] [1.85659385e-01 6.04985897e-01 1.76979271e-01] [6.85659385e-01 8.95014103e-01 6.76979271e-01] [3.14340615e-01 8.95014103e-01 8.23020729e-01] [1.85659385e-01 3.95014103e-01 6.76979271e-01] [8.14340615e-01 3.95014103e-01 8.23020729e-01] [1.81695028e-02 2.14552217e-01 4.72300002e-01] [9.81830497e-01 2.14552217e-01 2.76999977e-02] [5.18169503e-01 7.14552217e-01 4.72300002e-01] [4.81830497e-01 7.14552217e-01 2.76999977e-02] [9.81830497e-01 7.85447783e-01 5.27699998e-01] [1.81695028e-02 7.85447783e-01 9.72300002e-01] [4.81830497e-01 2.85447783e-01 5.27699998e-01] [5.18169503e-01 2.85447783e-01 9.72300002e-01] [1.34471787e-01 1.10455816e-01 6.91818089e-02] [8.65528213e-01 1.10455816e-01 4.30818191e-01] [6.34471787e-01 6.10455816e-01 6.91818089e-02] [3.65528213e-01 6.10455816e-01 4.30818191e-01] [8.65528213e-01 8.89544184e-01 9.30818191e-01] [1.34471787e-01 8.89544184e-01 5.69181809e-01] [3.65528213e-01 3.89544184e-01 9.30818191e-01] [6.34471787e-01 3.89544184e-01 5.69181809e-01] [5.06236824e-01 1.56428225e-01 5.42920584e-01] [4.93763176e-01 1.56428225e-01 9.57079416e-01] [6.23682427e-03 6.56428225e-01 5.42920584e-01] [9.93763176e-01 6.56428225e-01 9.57079416e-01] [4.93763176e-01 8.43571775e-01 4.57079416e-01] [5.06236824e-01 8.43571775e-01 4.29205837e-02] [9.93763176e-01 3.43571775e-01 4.57079416e-01] [6.23682427e-03 3.43571775e-01 4.29205837e-02]] cellpar = Cell([[7.041013914143662, 8.807492595650826e-19, -0.06479935135442934], [1.550279293172831e-18, 12.438516108007045, -1.220573305446362e-18], [-3.6138370977274707, -1.0649619823264868e-18, 6.23051962619743]]) forces = [[-1.11087612e-29 -1.38957732e-48 1.02235350e-31] [ 1.11087612e-29 -9.81225908e-30 -1.02235350e-31] [ 1.11087612e-29 2.45306477e-30 -1.02235350e-31] [-1.05064943e-30 8.58572669e-30 6.20766378e-31] [-1.03634517e-31 -8.31501534e-13 8.15940235e-32] [-1.03634517e-31 -8.31501534e-13 8.15940235e-32] [ 6.38162293e-31 8.31501534e-13 -1.00315903e-30] [-3.57460894e-31 8.31501534e-13 9.15682312e-31] [ 2.42649445e-09 -2.12997208e-09 -1.19772313e-10] [-2.42649445e-09 -2.12997208e-09 1.19772313e-10] [ 2.42649445e-09 -2.12997208e-09 -1.19772313e-10] [-2.42649445e-09 -2.12997208e-09 1.19772313e-10] [-2.42649445e-09 2.12997208e-09 1.19772313e-10] [ 2.42649445e-09 2.12997208e-09 -1.19772313e-10] [-2.42649445e-09 2.12997208e-09 1.19772313e-10] [ 2.42649445e-09 2.12997208e-09 -1.19772313e-10] [-1.92773473e-10 3.37450059e-11 1.28306532e-10] [ 1.92773473e-10 3.37450059e-11 -1.28306532e-10] [-1.92773473e-10 3.37450059e-11 1.28306532e-10] [ 1.92773473e-10 3.37450059e-11 -1.28306532e-10] [ 1.92773473e-10 -3.37450059e-11 -1.28306532e-10] [-1.92773473e-10 -3.37450059e-11 1.28306532e-10] [ 1.92773473e-10 -3.37450059e-11 -1.28306532e-10] [-1.92773473e-10 -3.37450059e-11 1.28306532e-10] [ 5.52659810e-10 -3.29899014e-10 -6.67045814e-11] [-5.52659810e-10 -3.29899014e-10 6.67045814e-11] [ 5.52659810e-10 -3.29899014e-10 -6.67045814e-11] [-5.52659810e-10 -3.29899014e-10 6.67045814e-11] [-5.52659810e-10 3.29899014e-10 6.67045814e-11] [ 5.52659810e-10 3.29899014e-10 -6.67045814e-11] [-5.52659810e-10 3.29899014e-10 6.67045814e-11] [ 5.52659810e-10 3.29899014e-10 -6.67045814e-11] [ 2.75822453e-09 3.16465544e-09 2.40102024e-09] [-2.75822453e-09 3.16465544e-09 -2.40102024e-09] [ 2.75822453e-09 3.16465544e-09 2.40102024e-09] [-2.75822453e-09 3.16465544e-09 -2.40102024e-09] [-2.75822453e-09 -3.16465544e-09 -2.40102024e-09] [ 2.75822453e-09 -3.16465544e-09 2.40102024e-09] [-2.75822453e-09 -3.16465544e-09 -2.40102024e-09] [ 2.75822453e-09 -3.16465544e-09 2.40102024e-09] [ 1.76530662e-09 8.90686460e-10 -2.17386115e-09] [-1.76530662e-09 8.90686460e-10 2.17386115e-09] [ 1.76530662e-09 8.90686460e-10 -2.17386115e-09] [-1.76530662e-09 8.90686460e-10 2.17386115e-09] [-1.76530662e-09 -8.90686460e-10 2.17386115e-09] [ 1.76530662e-09 -8.90686460e-10 -2.17386115e-09] [-1.76530662e-09 -8.90686460e-10 2.17386115e-09] [ 1.76530662e-09 -8.90686460e-10 -2.17386115e-09]] stress = [2.50183801e-10 1.59645446e-10 2.43049709e-10 1.49918403e-29 6.47237766e-11 2.58202599e-29] energy per atom = -9.17946419542223 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0