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 17:36:31 -551.559400 0.618228 BFGS: 1 17:36:31 -551.751014 0.496493 BFGS: 2 17:36:32 -552.071033 0.241833 BFGS: 3 17:36:32 -552.098902 0.232795 BFGS: 4 17:36:32 -552.178297 0.199585 BFGS: 5 17:36:33 -552.185988 0.197718 BFGS: 6 17:36:34 -552.230605 0.186295 BFGS: 7 17:36:34 -552.248812 0.180985 BFGS: 8 17:36:35 -552.269040 0.173610 BFGS: 9 17:36:35 -552.288011 0.164383 BFGS: 10 17:36:36 -552.312344 0.149033 BFGS: 11 17:36:37 -552.333859 0.142508 BFGS: 12 17:36:37 -552.353561 0.133029 BFGS: 13 17:36:37 -552.371868 0.134893 BFGS: 14 17:36:38 -552.387925 0.118906 BFGS: 15 17:36:39 -552.398711 0.095723 BFGS: 16 17:36:39 -552.406532 0.089510 BFGS: 17 17:36:39 -552.414757 0.084405 BFGS: 18 17:36:40 -552.424826 0.081327 BFGS: 19 17:36:41 -552.435096 0.082982 BFGS: 20 17:36:41 -552.443525 0.082694 BFGS: 21 17:36:41 -552.449790 0.066954 BFGS: 22 17:36:42 -552.454437 0.051582 BFGS: 23 17:36:42 -552.457586 0.044312 BFGS: 24 17:36:42 -552.459388 0.038726 BFGS: 25 17:36:42 -552.460554 0.034587 BFGS: 26 17:36:42 -552.461595 0.030712 BFGS: 27 17:36:43 -552.462510 0.027334 BFGS: 28 17:36:43 -552.463251 0.025002 BFGS: 29 17:36:43 -552.463949 0.023364 BFGS: 30 17:36:43 -552.464747 0.021764 BFGS: 31 17:36:44 -552.465597 0.023361 BFGS: 32 17:36:44 -552.466358 0.028197 BFGS: 33 17:36:45 -552.467031 0.027341 BFGS: 34 17:36:45 -552.467716 0.025207 BFGS: 35 17:36:45 -552.468458 0.022024 BFGS: 36 17:36:46 -552.469167 0.023809 BFGS: 37 17:36:46 -552.469801 0.031382 BFGS: 38 17:36:46 -552.470409 0.032926 BFGS: 39 17:36:47 -552.470987 0.025895 BFGS: 40 17:36:47 -552.471404 0.014014 BFGS: 41 17:36:48 -552.471614 0.010571 BFGS: 42 17:36:49 -552.471709 0.009051 BFGS: 43 17:36:49 -552.471760 0.004686 BFGS: 44 17:36:49 -552.471788 0.003711 BFGS: 45 17:36:50 -552.471804 0.003570 BFGS: 46 17:36:50 -552.471817 0.003567 BFGS: 47 17:36:51 -552.471831 0.003636 BFGS: 48 17:36:51 -552.471842 0.003693 BFGS: 49 17:36:52 -552.471848 0.003671 BFGS: 50 17:36:52 -552.471852 0.003586 BFGS: 51 17:36:52 -552.471856 0.003443 BFGS: 52 17:36:52 -552.471861 0.003290 BFGS: 53 17:36:52 -552.471864 0.003208 BFGS: 54 17:36:52 -552.471866 0.003202 BFGS: 55 17:36:52 -552.471869 0.003243 BFGS: 56 17:36:52 -552.471873 0.003316 BFGS: 57 17:36:52 -552.471879 0.003388 BFGS: 58 17:36:53 -552.471885 0.003400 BFGS: 59 17:36:53 -552.471892 0.003310 BFGS: 60 17:36:53 -552.471897 0.003145 BFGS: 61 17:36:54 -552.471900 0.002997 BFGS: 62 17:36:54 -552.471902 0.002911 BFGS: 63 17:36:54 -552.471904 0.002858 BFGS: 64 17:36:54 -552.471907 0.002811 BFGS: 65 17:36:55 -552.471910 0.002746 BFGS: 66 17:36:55 -552.471916 0.002648 BFGS: 67 17:36:55 -552.471925 0.003869 BFGS: 68 17:36:56 -552.471939 0.005040 BFGS: 69 17:36:56 -552.471958 0.005003 BFGS: 70 17:36:56 -552.471974 0.003231 BFGS: 71 17:36:57 -552.471982 0.001505 BFGS: 72 17:36:57 -552.471985 0.001224 BFGS: 73 17:36:57 -552.471986 0.000831 BFGS: 74 17:36:57 -552.471986 0.000435 BFGS: 75 17:36:58 -552.471987 0.000165 BFGS: 76 17:36:58 -552.471987 0.000080 BFGS: 77 17:36:59 -552.471987 0.000045 BFGS: 78 17:36:59 -552.471987 0.000018 BFGS: 79 17:36:59 -552.471987 0.000010 BFGS: 80 17:36:59 -552.471987 0.000004 BFGS: 81 17:37:00 -552.471987 0.000003 BFGS: 82 17:37:00 -552.471987 0.000002 BFGS: 83 17:37:00 -552.471987 0.000001 BFGS: 84 17:37:00 -552.471987 0.000000 BFGS: 85 17:37:00 -552.471987 0.000000 BFGS: 86 17:37:00 -552.471987 0.000000 BFGS: 87 17:37:00 -552.471987 0.000000 BFGS: 88 17:37:00 -552.471987 0.000000 BFGS: 89 17:37:00 -552.471987 0.000000 BFGS: 90 17:37:00 -552.471987 0.000000 BFGS: 91 17:37:01 -552.471987 0.000000 BFGS: 92 17:37:01 -552.471987 0.000000 BFGS: 93 17:37:01 -552.471987 0.000000 Minimization converged after 93 steps. Maximum force component: 8.131808653527587e-09 eV/Angstrom Maximum stress component: 9.542137637597724e-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 = [[3.76453291e-33 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.89754666e-01 9.44268513e-01] [4.01496037e-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 1.33039130e-32 5.57314870e-02] [8.10245334e-01 3.77556201e-33 5.57314870e-02] [0.00000000e+00 1.28682943e-01 8.49190645e-01] [8.20296061e-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 1.02815803e-32 1.50809355e-01] [0.00000000e+00 3.81251700e-01 5.23882630e-01] [0.00000000e+00 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 1.54412012e-32 4.76117370e-01] [6.18748300e-01 2.33501092e-33 4.76117370e-01] [0.00000000e+00 2.38529924e-01 6.02768921e-01] [6.95046065e-34 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 2.00359001e-32 3.97231079e-01] [0.00000000e+00 3.81788699e-01 6.78185052e-01] [0.00000000e+00 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 1.43113572e-33 3.21814948e-01] [6.18211301e-01 1.28048986e-32 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([[10.227588707275858, -1.3598653863854008e-37, 7.234830958687071e-39], [-2.258732610786386e-37, 10.227588707275869, 5.377359933114923e-18], [5.062181370850781e-37, 1.2813188630336145e-17, 24.416822493734106]]) forces = [[ 3.60948927e-68 -5.04259055e-31 1.20384229e-30] [-2.22728231e-68 1.00851811e-30 5.30248628e-49] [ 1.00851811e-30 1.14884688e-09 -8.13180865e-09] [-1.43219570e-46 -1.14884688e-09 -8.13180865e-09] [-1.14884688e-09 -4.26631161e-27 -8.13180865e-09] [ 1.14884688e-09 -4.26631161e-27 -8.13180865e-09] [ 1.43219570e-46 1.14884688e-09 8.13180865e-09] [-1.00851811e-30 -1.14884688e-09 8.13180865e-09] [ 1.14884688e-09 4.26832865e-27 8.13180865e-09] [-1.14884688e-09 4.26732013e-27 8.13180865e-09] [ 2.52129528e-31 1.23384924e-09 5.59796280e-09] [ 2.52129528e-31 -1.23384924e-09 5.59796280e-09] [-1.23384924e-09 2.93713242e-27 5.59796280e-09] [ 1.23384924e-09 2.93738455e-27 5.59796280e-09] [-1.43308125e-46 1.23384924e-09 -5.59796280e-09] [ 5.04259055e-31 -1.23384924e-09 -5.59796280e-09] [ 1.23384924e-09 -2.93738455e-27 -5.59796280e-09] [-1.23384924e-09 -2.93713242e-27 -5.59796280e-09] [ 5.04259055e-31 -2.00318074e-09 2.83811260e-09] [-2.52129528e-31 2.00318074e-09 2.83811260e-09] [ 2.00318074e-09 1.49137021e-27 2.83811260e-09] [-2.00318074e-09 1.48733614e-27 2.83811260e-09] [-1.46010949e-47 -2.00318074e-09 -2.83811260e-09] [-1.03080399e-46 2.00318074e-09 -2.83811260e-09] [-2.00318074e-09 -1.48834466e-27 -2.83811260e-09] [ 2.00318074e-09 -1.49036169e-27 -2.83811260e-09] [ 5.04259055e-31 2.45633222e-09 -9.42339332e-10] [-5.04259055e-31 -2.45633222e-09 -9.42339332e-10] [-2.45633222e-09 -4.95014616e-28 -9.42339332e-10] [ 2.45633222e-09 -4.93501839e-28 -9.42339332e-10] [-1.00851811e-30 2.45633222e-09 9.42339332e-10] [ 7.37842779e-47 -2.45633222e-09 9.42339332e-10] [ 2.45633222e-09 4.94006098e-28 9.42339332e-10] [-2.45633222e-09 4.95014616e-28 9.42339332e-10] [ 7.32515339e-47 -2.73609542e-09 6.18631171e-10] [-4.76001766e-47 2.73609542e-09 6.18631171e-10] [ 2.73609542e-09 3.22117092e-28 6.18631171e-10] [-2.73609542e-09 3.25142647e-28 6.18631171e-10] [ 4.76001766e-47 -2.73609542e-09 -6.18631171e-10] [-1.00851811e-30 2.73609542e-09 -6.18631171e-10] [-2.73609542e-09 -3.24638387e-28 -6.18631171e-10] [ 2.73609542e-09 -3.23629869e-28 -6.18631171e-10] [ 2.42167651e-09 -6.46847293e-10 1.01865870e-09] [-2.42167651e-09 6.46847293e-10 1.01865870e-09] [ 6.46847293e-10 2.42167651e-09 1.01865870e-09] [-6.46847293e-10 -2.42167651e-09 1.01865870e-09] [-2.42167651e-09 -6.46847293e-10 -1.01865870e-09] [ 2.42167651e-09 6.46847293e-10 -1.01865870e-09] [-6.46847293e-10 2.42167651e-09 -1.01865870e-09] [ 6.46847293e-10 -2.42167651e-09 -1.01865870e-09] [-2.42167651e-09 6.46847293e-10 -1.01865870e-09] [ 2.42167651e-09 -6.46847293e-10 -1.01865870e-09] [-6.46847293e-10 -2.42167651e-09 -1.01865870e-09] [ 6.46847293e-10 2.42167651e-09 -1.01865870e-09] [ 2.42167651e-09 6.46847293e-10 1.01865870e-09] [-2.42167651e-09 -6.46847293e-10 1.01865870e-09] [ 6.46847293e-10 -2.42167651e-09 1.01865870e-09] [-6.46847293e-10 2.42167651e-09 1.01865870e-09] [-5.29471401e-10 -2.37294610e-09 2.66970366e-10] [ 5.29471401e-10 2.37294610e-09 2.66970366e-10] [ 2.37294610e-09 -5.29471401e-10 2.66970366e-10] [-2.37294610e-09 5.29471401e-10 2.66970366e-10] [ 5.29471401e-10 -2.37294610e-09 -2.66970366e-10] [-5.29471401e-10 2.37294610e-09 -2.66970366e-10] [-2.37294610e-09 -5.29471401e-10 -2.66970366e-10] [ 2.37294610e-09 5.29471401e-10 -2.66970366e-10] [ 5.29471401e-10 2.37294610e-09 -2.66970366e-10] [-5.29471401e-10 -2.37294610e-09 -2.66970366e-10] [-2.37294610e-09 5.29471401e-10 -2.66970366e-10] [ 2.37294610e-09 -5.29471401e-10 -2.66970366e-10] [-5.29471401e-10 2.37294610e-09 2.66970366e-10] [ 5.29471401e-10 -2.37294610e-09 2.66970366e-10] [ 2.37294610e-09 5.29471401e-10 2.66970366e-10] [-2.37294610e-09 -5.29471401e-10 2.66970366e-10] [ 4.00150428e-10 8.38824158e-10 4.03524617e-10] [-4.00150428e-10 -8.38824158e-10 4.03524617e-10] [-8.38824158e-10 4.00150428e-10 4.03524617e-10] [ 8.38824158e-10 -4.00150428e-10 4.03524617e-10] [-4.00150428e-10 8.38824158e-10 -4.03524617e-10] [ 4.00150428e-10 -8.38824158e-10 -4.03524617e-10] [ 8.38824158e-10 4.00150428e-10 -4.03524617e-10] [-8.38824158e-10 -4.00150428e-10 -4.03524617e-10] [-4.00150428e-10 -8.38824158e-10 -4.03524617e-10] [ 4.00150428e-10 8.38824158e-10 -4.03524617e-10] [ 8.38824158e-10 -4.00150428e-10 -4.03524617e-10] [-8.38824158e-10 4.00150428e-10 -4.03524617e-10] [ 4.00150428e-10 -8.38824158e-10 4.03524617e-10] [-4.00150428e-10 8.38824158e-10 4.03524617e-10] [-8.38824158e-10 -4.00150428e-10 4.03524617e-10] [ 8.38824158e-10 4.00150428e-10 4.03524617e-10] [-8.66711819e-10 1.68815425e-09 -1.27938958e-09] [ 8.66711819e-10 -1.68815425e-09 -1.27938958e-09] [-1.68815425e-09 -8.66711819e-10 -1.27938958e-09] [ 1.68815425e-09 8.66711819e-10 -1.27938958e-09] [ 8.66711819e-10 1.68815425e-09 1.27938958e-09] [-8.66711819e-10 -1.68815425e-09 1.27938958e-09] [ 1.68815425e-09 -8.66711819e-10 1.27938958e-09] [-1.68815425e-09 8.66711819e-10 1.27938958e-09] [ 8.66711819e-10 -1.68815425e-09 1.27938958e-09] [-8.66711819e-10 1.68815425e-09 1.27938958e-09] [ 1.68815425e-09 8.66711819e-10 1.27938958e-09] [-1.68815425e-09 -8.66711819e-10 1.27938958e-09] [-8.66711819e-10 -1.68815425e-09 -1.27938958e-09] [ 8.66711819e-10 1.68815425e-09 -1.27938958e-09] [-1.68815425e-09 8.66711819e-10 -1.27938958e-09] [ 1.68815425e-09 -8.66711819e-10 -1.27938958e-09]] stress = [-7.31585187e-12 -7.31585187e-12 9.54213764e-12 1.53139328e-27 -1.96156269e-34 -2.17777206e-50] 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