element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 14:14:17 -551.559400 0.618228 BFGS: 1 14:14:18 -551.751014 0.496493 BFGS: 2 14:14:19 -552.071033 0.241833 BFGS: 3 14:14:20 -552.098902 0.232795 BFGS: 4 14:14:21 -552.178297 0.199585 BFGS: 5 14:14:22 -552.185988 0.197718 BFGS: 6 14:14:23 -552.230605 0.186295 BFGS: 7 14:14:24 -552.248812 0.180985 BFGS: 8 14:14:24 -552.269040 0.173610 BFGS: 9 14:14:25 -552.288011 0.164383 BFGS: 10 14:14:26 -552.312344 0.149033 BFGS: 11 14:14:27 -552.333859 0.142508 BFGS: 12 14:14:28 -552.353561 0.133029 BFGS: 13 14:14:29 -552.371868 0.134893 BFGS: 14 14:14:30 -552.387925 0.118906 BFGS: 15 14:14:31 -552.398711 0.095723 BFGS: 16 14:14:32 -552.406532 0.089510 BFGS: 17 14:14:33 -552.414757 0.084405 BFGS: 18 14:14:33 -552.424826 0.081327 BFGS: 19 14:14:34 -552.435096 0.082982 BFGS: 20 14:14:35 -552.443525 0.082694 BFGS: 21 14:14:36 -552.449790 0.066954 BFGS: 22 14:14:37 -552.454437 0.051582 BFGS: 23 14:14:38 -552.457586 0.044312 BFGS: 24 14:14:39 -552.459388 0.038726 BFGS: 25 14:14:40 -552.460554 0.034587 BFGS: 26 14:14:40 -552.461595 0.030712 BFGS: 27 14:14:41 -552.462510 0.027334 BFGS: 28 14:14:42 -552.463251 0.025002 BFGS: 29 14:14:43 -552.463949 0.023364 BFGS: 30 14:14:44 -552.464747 0.021764 BFGS: 31 14:14:45 -552.465597 0.023361 BFGS: 32 14:14:46 -552.466358 0.028197 BFGS: 33 14:14:46 -552.467031 0.027341 BFGS: 34 14:14:47 -552.467716 0.025207 BFGS: 35 14:14:48 -552.468458 0.022024 BFGS: 36 14:14:49 -552.469167 0.023809 BFGS: 37 14:14:50 -552.469801 0.031382 BFGS: 38 14:14:51 -552.470409 0.032926 BFGS: 39 14:14:52 -552.470987 0.025895 BFGS: 40 14:14:53 -552.471404 0.014014 BFGS: 41 14:14:53 -552.471614 0.010571 BFGS: 42 14:14:54 -552.471709 0.009051 BFGS: 43 14:14:55 -552.471760 0.004686 BFGS: 44 14:14:56 -552.471788 0.003711 BFGS: 45 14:14:57 -552.471804 0.003570 BFGS: 46 14:14:58 -552.471817 0.003567 BFGS: 47 14:14:59 -552.471831 0.003636 BFGS: 48 14:15:00 -552.471842 0.003693 BFGS: 49 14:15:01 -552.471848 0.003671 BFGS: 50 14:15:02 -552.471852 0.003586 BFGS: 51 14:15:03 -552.471856 0.003443 BFGS: 52 14:15:03 -552.471861 0.003290 BFGS: 53 14:15:04 -552.471864 0.003208 BFGS: 54 14:15:05 -552.471866 0.003202 BFGS: 55 14:15:06 -552.471869 0.003243 BFGS: 56 14:15:07 -552.471873 0.003316 BFGS: 57 14:15:08 -552.471879 0.003388 BFGS: 58 14:15:09 -552.471885 0.003400 BFGS: 59 14:15:10 -552.471892 0.003310 BFGS: 60 14:15:11 -552.471897 0.003145 BFGS: 61 14:15:12 -552.471900 0.002997 BFGS: 62 14:15:13 -552.471902 0.002911 BFGS: 63 14:15:13 -552.471904 0.002858 BFGS: 64 14:15:14 -552.471907 0.002811 BFGS: 65 14:15:15 -552.471910 0.002746 BFGS: 66 14:15:16 -552.471916 0.002648 BFGS: 67 14:15:17 -552.471925 0.003869 BFGS: 68 14:15:18 -552.471939 0.005040 BFGS: 69 14:15:19 -552.471958 0.005003 BFGS: 70 14:15:20 -552.471974 0.003231 BFGS: 71 14:15:21 -552.471982 0.001505 BFGS: 72 14:15:22 -552.471985 0.001224 BFGS: 73 14:15:23 -552.471986 0.000831 BFGS: 74 14:15:23 -552.471986 0.000435 BFGS: 75 14:15:24 -552.471987 0.000165 BFGS: 76 14:15:25 -552.471987 0.000080 BFGS: 77 14:15:26 -552.471987 0.000045 BFGS: 78 14:15:27 -552.471987 0.000018 BFGS: 79 14:15:28 -552.471987 0.000010 BFGS: 80 14:15:29 -552.471987 0.000004 BFGS: 81 14:15:30 -552.471987 0.000003 BFGS: 82 14:15:31 -552.471987 0.000002 BFGS: 83 14:15:32 -552.471987 0.000001 BFGS: 84 14:15:33 -552.471987 0.000000 BFGS: 85 14:15:33 -552.471987 0.000000 BFGS: 86 14:15:34 -552.471987 0.000000 BFGS: 87 14:15:35 -552.471987 0.000000 BFGS: 88 14:15:36 -552.471987 0.000000 BFGS: 89 14:15:36 -552.471987 0.000000 BFGS: 90 14:15:37 -552.471987 0.000000 BFGS: 91 14:15:38 -552.471987 0.000000 BFGS: 92 14:15:39 -552.471987 0.000000 BFGS: 93 14:15:39 -552.471987 0.000000 Minimization converged after 93 steps. Maximum force component: 8.131785566092845e-09 eV/Angstrom Maximum stress component: 9.542135203362164e-12 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', '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 = [[4.01796840e-35 3.03691317e-33 8.47157428e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.89754666e-01 9.44268513e-01] [8.54335210e-33 8.10245334e-01 9.44268513e-01] [3.10245334e-01 5.00000000e-01 4.44268513e-01] [6.89754666e-01 5.00000000e-01 4.44268513e-01] [5.00000000e-01 6.89754666e-01 5.55731487e-01] [5.00000000e-01 3.10245334e-01 5.55731487e-01] [1.89754666e-01 0.00000000e+00 5.57314870e-02] [8.10245334e-01 1.89437176e-32 5.57314870e-02] [1.93544916e-32 1.28682943e-01 8.49190645e-01] [6.66627128e-33 8.71317057e-01 8.49190645e-01] [3.71317057e-01 5.00000000e-01 3.49190645e-01] [6.28682943e-01 5.00000000e-01 3.49190645e-01] [5.00000000e-01 6.28682943e-01 6.50809355e-01] [5.00000000e-01 3.71317057e-01 6.50809355e-01] [1.28682943e-01 0.00000000e+00 1.50809355e-01] [8.71317057e-01 3.31420905e-33 1.50809355e-01] [0.00000000e+00 3.81251700e-01 5.23882630e-01] [1.35179390e-32 6.18748300e-01 5.23882630e-01] [1.18748300e-01 5.00000000e-01 2.38826297e-02] [8.81251700e-01 5.00000000e-01 2.38826297e-02] [5.00000000e-01 8.81251700e-01 9.76117370e-01] [5.00000000e-01 1.18748300e-01 9.76117370e-01] [3.81251700e-01 9.49068954e-33 4.76117370e-01] [6.18748300e-01 0.00000000e+00 4.76117370e-01] [3.25875247e-33 2.38529924e-01 6.02768921e-01] [0.00000000e+00 7.61470076e-01 6.02768921e-01] [2.61470076e-01 5.00000000e-01 1.02768921e-01] [7.38529924e-01 5.00000000e-01 1.02768921e-01] [5.00000000e-01 7.38529924e-01 8.97231079e-01] [5.00000000e-01 2.61470076e-01 8.97231079e-01] [2.38529924e-01 0.00000000e+00 3.97231079e-01] [7.61470076e-01 0.00000000e+00 3.97231079e-01] [2.50048693e-33 3.81788699e-01 6.78185052e-01] [1.15737502e-33 6.18211301e-01 6.78185052e-01] [1.18211301e-01 5.00000000e-01 1.78185052e-01] [8.81788699e-01 5.00000000e-01 1.78185052e-01] [5.00000000e-01 8.81788699e-01 8.21814948e-01] [5.00000000e-01 1.18211301e-01 8.21814948e-01] [3.81788699e-01 0.00000000e+00 3.21814948e-01] [6.18211301e-01 4.06743838e-33 3.21814948e-01] [1.82943664e-01 3.14477992e-01 4.70257512e-01] [8.17056336e-01 6.85522008e-01 4.70257512e-01] [1.85522008e-01 6.82943664e-01 9.70257512e-01] [8.14477992e-01 3.17056336e-01 9.70257512e-01] [3.17056336e-01 8.14477992e-01 2.97424881e-02] [6.82943664e-01 1.85522008e-01 2.97424881e-02] [3.14477992e-01 1.82943664e-01 5.29742488e-01] [6.85522008e-01 8.17056336e-01 5.29742488e-01] [3.17056336e-01 1.85522008e-01 2.97424881e-02] [6.82943664e-01 8.14477992e-01 2.97424881e-02] [3.14477992e-01 8.17056336e-01 5.29742488e-01] [6.85522008e-01 1.82943664e-01 5.29742488e-01] [1.82943664e-01 6.85522008e-01 4.70257512e-01] [8.17056336e-01 3.14477992e-01 4.70257512e-01] [1.85522008e-01 3.17056336e-01 9.70257512e-01] [8.14477992e-01 6.82943664e-01 9.70257512e-01] [2.01424038e-01 1.20882431e-01 6.11661828e-01] [7.98575962e-01 8.79117569e-01 6.11661828e-01] [3.79117569e-01 7.01424038e-01 1.11661828e-01] [6.20882431e-01 2.98575962e-01 1.11661828e-01] [2.98575962e-01 6.20882431e-01 8.88338172e-01] [7.01424038e-01 3.79117569e-01 8.88338172e-01] [1.20882431e-01 2.01424038e-01 3.88338172e-01] [8.79117569e-01 7.98575962e-01 3.88338172e-01] [2.98575962e-01 3.79117569e-01 8.88338172e-01] [7.01424038e-01 6.20882431e-01 8.88338172e-01] [1.20882431e-01 7.98575962e-01 3.88338172e-01] [8.79117569e-01 2.01424038e-01 3.88338172e-01] [2.01424038e-01 8.79117569e-01 6.11661828e-01] [7.98575962e-01 1.20882431e-01 6.11661828e-01] [3.79117569e-01 2.98575962e-01 1.11661828e-01] [6.20882431e-01 7.01424038e-01 1.11661828e-01] [3.20262181e-01 2.38570687e-01 6.82244548e-01] [6.79737819e-01 7.61429313e-01 6.82244548e-01] [2.61429313e-01 8.20262181e-01 1.82244548e-01] [7.38570687e-01 1.79737819e-01 1.82244548e-01] [1.79737819e-01 7.38570687e-01 8.17755452e-01] [8.20262181e-01 2.61429313e-01 8.17755452e-01] [2.38570687e-01 3.20262181e-01 3.17755452e-01] [7.61429313e-01 6.79737819e-01 3.17755452e-01] [1.79737819e-01 2.61429313e-01 8.17755452e-01] [8.20262181e-01 7.38570687e-01 8.17755452e-01] [2.38570687e-01 6.79737819e-01 3.17755452e-01] [7.61429313e-01 3.20262181e-01 3.17755452e-01] [3.20262181e-01 7.61429313e-01 6.82244548e-01] [6.79737819e-01 2.38570687e-01 6.82244548e-01] [2.61429313e-01 1.79737819e-01 1.82244548e-01] [7.38570687e-01 8.20262181e-01 1.82244548e-01] [1.86945537e-01 3.84721807e-01 7.33963535e-01] [8.13054463e-01 6.15278193e-01 7.33963535e-01] [1.15278193e-01 6.86945537e-01 2.33963535e-01] [8.84721807e-01 3.13054463e-01 2.33963535e-01] [3.13054463e-01 8.84721807e-01 7.66036465e-01] [6.86945537e-01 1.15278193e-01 7.66036465e-01] [3.84721807e-01 1.86945537e-01 2.66036465e-01] [6.15278193e-01 8.13054463e-01 2.66036465e-01] [3.13054463e-01 1.15278193e-01 7.66036465e-01] [6.86945537e-01 8.84721807e-01 7.66036465e-01] [3.84721807e-01 8.13054463e-01 2.66036465e-01] [6.15278193e-01 1.86945537e-01 2.66036465e-01] [1.86945537e-01 6.15278193e-01 7.33963535e-01] [8.13054463e-01 3.84721807e-01 7.33963535e-01] [1.15278193e-01 3.13054463e-01 2.33963535e-01] [8.84721807e-01 6.86945537e-01 2.33963535e-01]] cellpar = Cell([[10.227588707275874, 1.6153560708321106e-37, 6.360802367440029e-38], [-5.955835298568188e-37, 10.227588707275856, 9.572793243057487e-18], [7.70921632781872e-38, 2.2814015575177196e-17, 24.416822493734102]]) forces = [[-1.46822676e-68 2.52129528e-31 2.35987573e-49] [ 1.46822676e-68 -2.52129528e-31 -2.35987573e-49] [-9.25755483e-47 1.14884536e-09 -8.13178557e-09] [ 4.12259560e-47 -1.14884536e-09 -8.13178557e-09] [-1.14884536e-09 -7.59798629e-27 -8.13178557e-09] [ 1.14884536e-09 -7.59798629e-27 -8.13178557e-09] [-5.04259055e-31 1.14884536e-09 8.13178557e-09] [ 2.52129528e-31 -1.14884536e-09 8.13178557e-09] [ 1.14884536e-09 7.59778931e-27 8.13178557e-09] [-1.14884536e-09 7.59812811e-27 8.13178557e-09] [-6.30323819e-32 1.23385429e-09 5.59795458e-09] [ 4.72742864e-31 -1.23385429e-09 5.59795458e-09] [-1.23385429e-09 5.23073710e-27 5.59795458e-09] [ 1.23385429e-09 5.23035890e-27 5.59795458e-09] [-5.04259055e-31 1.23385429e-09 -5.59795458e-09] [ 5.41764448e-47 -1.23385429e-09 -5.59795458e-09] [ 1.23385429e-09 -5.23073710e-27 -5.59795458e-09] [-1.23385429e-09 -5.23073710e-27 -5.59795458e-09] [ 1.26064764e-31 -2.00317627e-09 2.83811252e-09] [-1.07690153e-46 2.00317627e-09 2.83811252e-09] [ 2.00317627e-09 2.65206087e-27 2.83811252e-09] [-2.00317627e-09 2.65180874e-27 2.83811252e-09] [ 9.45485729e-32 -2.00317627e-09 -2.83811252e-09] [-4.56984769e-31 2.00317627e-09 -2.83811252e-09] [-2.00317627e-09 -2.65180874e-27 -2.83811252e-09] [ 2.00317627e-09 -2.65155661e-27 -2.83811252e-09] [-1.26064764e-31 2.45632389e-09 -9.42330003e-10] [-2.52129528e-31 -2.45632389e-09 -9.42330003e-10] [-2.45632389e-09 -8.80913343e-28 -9.42330003e-10] [ 2.45632389e-09 -8.80598181e-28 -9.42330003e-10] [-1.26064764e-31 2.45632389e-09 9.42330003e-10] [-1.26064764e-31 -2.45632389e-09 9.42330003e-10] [ 2.45632389e-09 8.80976375e-28 9.42330003e-10] [-2.45632389e-09 8.80472116e-28 9.42330003e-10] [ 1.61284341e-46 -2.73609423e-09 6.18644564e-10] [-1.57377801e-46 2.73609423e-09 6.18644564e-10] [ 2.73609423e-09 5.78034539e-28 6.18644564e-10] [-2.73609423e-09 5.78034539e-28 6.18644564e-10] [-6.30323819e-31 -2.73609423e-09 -6.18644564e-10] [-5.04259055e-31 2.73609423e-09 -6.18644564e-10] [-2.73609423e-09 -5.78034539e-28 -6.18644564e-10] [ 2.73609423e-09 -5.77782409e-28 -6.18644564e-10] [ 2.42167782e-09 -6.46845483e-10 1.01864225e-09] [-2.42167782e-09 6.46845483e-10 1.01864225e-09] [ 6.46845483e-10 2.42167782e-09 1.01864225e-09] [-6.46845483e-10 -2.42167782e-09 1.01864225e-09] [-2.42167782e-09 -6.46845483e-10 -1.01864225e-09] [ 2.42167782e-09 6.46845483e-10 -1.01864225e-09] [-6.46845483e-10 2.42167782e-09 -1.01864225e-09] [ 6.46845483e-10 -2.42167782e-09 -1.01864225e-09] [-2.42167782e-09 6.46845483e-10 -1.01864225e-09] [ 2.42167782e-09 -6.46845483e-10 -1.01864225e-09] [-6.46845483e-10 -2.42167782e-09 -1.01864225e-09] [ 6.46845483e-10 2.42167782e-09 -1.01864225e-09] [ 2.42167782e-09 6.46845483e-10 1.01864225e-09] [-2.42167782e-09 -6.46845483e-10 1.01864225e-09] [ 6.46845483e-10 -2.42167782e-09 1.01864225e-09] [-6.46845483e-10 2.42167782e-09 1.01864225e-09] [-5.29480793e-10 -2.37295735e-09 2.66949494e-10] [ 5.29480793e-10 2.37295735e-09 2.66949494e-10] [ 2.37295735e-09 -5.29480793e-10 2.66949494e-10] [-2.37295735e-09 5.29480793e-10 2.66949494e-10] [ 5.29480793e-10 -2.37295735e-09 -2.66949494e-10] [-5.29480793e-10 2.37295735e-09 -2.66949494e-10] [-2.37295735e-09 -5.29480793e-10 -2.66949494e-10] [ 2.37295735e-09 5.29480793e-10 -2.66949494e-10] [ 5.29480793e-10 2.37295735e-09 -2.66949494e-10] [-5.29480793e-10 -2.37295735e-09 -2.66949494e-10] [-2.37295735e-09 5.29480793e-10 -2.66949494e-10] [ 2.37295735e-09 -5.29480793e-10 -2.66949494e-10] [-5.29480793e-10 2.37295735e-09 2.66949494e-10] [ 5.29480793e-10 -2.37295735e-09 2.66949494e-10] [ 2.37295735e-09 5.29480793e-10 2.66949494e-10] [-2.37295735e-09 -5.29480793e-10 2.66949494e-10] [ 4.00159951e-10 8.38836215e-10 4.03550951e-10] [-4.00159951e-10 -8.38836215e-10 4.03550951e-10] [-8.38836215e-10 4.00159951e-10 4.03550951e-10] [ 8.38836215e-10 -4.00159951e-10 4.03550951e-10] [-4.00159951e-10 8.38836215e-10 -4.03550951e-10] [ 4.00159951e-10 -8.38836215e-10 -4.03550951e-10] [ 8.38836215e-10 4.00159951e-10 -4.03550951e-10] [-8.38836215e-10 -4.00159951e-10 -4.03550951e-10] [-4.00159951e-10 -8.38836215e-10 -4.03550951e-10] [ 4.00159951e-10 8.38836215e-10 -4.03550951e-10] [ 8.38836215e-10 -4.00159951e-10 -4.03550951e-10] [-8.38836215e-10 4.00159951e-10 -4.03550951e-10] [ 4.00159951e-10 -8.38836215e-10 4.03550951e-10] [-4.00159951e-10 8.38836215e-10 4.03550951e-10] [-8.38836215e-10 -4.00159951e-10 4.03550951e-10] [ 8.38836215e-10 4.00159951e-10 4.03550951e-10] [-8.66717454e-10 1.68814990e-09 -1.27939425e-09] [ 8.66717454e-10 -1.68814990e-09 -1.27939425e-09] [-1.68814990e-09 -8.66717454e-10 -1.27939425e-09] [ 1.68814990e-09 8.66717454e-10 -1.27939425e-09] [ 8.66717454e-10 1.68814990e-09 1.27939425e-09] [-8.66717454e-10 -1.68814990e-09 1.27939425e-09] [ 1.68814990e-09 -8.66717454e-10 1.27939425e-09] [-1.68814990e-09 8.66717454e-10 1.27939425e-09] [ 8.66717454e-10 -1.68814990e-09 1.27939425e-09] [-8.66717454e-10 1.68814990e-09 1.27939425e-09] [ 1.68814990e-09 8.66717454e-10 1.27939425e-09] [-1.68814990e-09 -8.66717454e-10 1.27939425e-09] [-8.66717454e-10 -1.68814990e-09 -1.27939425e-09] [ 8.66717454e-10 1.68814990e-09 -1.27939425e-09] [-1.68814990e-09 8.66717454e-10 -1.27939425e-09] [ 1.68814990e-09 -8.66717454e-10 -1.27939425e-09]] stress = [-7.31562080e-12 -7.31562080e-12 9.54213520e-12 -8.04013554e-28 1.94809013e-49 1.90466683e-65] energy per atom = -2.0510427544045293 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0