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: Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_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 09:50:00 -470.658766 0.480488 BFGS: 1 09:50:00 -470.776922 0.376829 BFGS: 2 09:50:01 -471.063597 0.286731 BFGS: 3 09:50:01 -471.153227 0.329378 BFGS: 4 09:50:01 -471.343873 0.464921 BFGS: 5 09:50:02 -471.495038 0.494790 BFGS: 6 09:50:02 -471.633860 0.330423 BFGS: 7 09:50:03 -471.730849 0.314943 BFGS: 8 09:50:03 -471.797042 0.282729 BFGS: 9 09:50:03 -471.862027 0.218733 BFGS: 10 09:50:03 -471.902621 0.212656 BFGS: 11 09:50:04 -471.929460 0.209352 BFGS: 12 09:50:04 -471.947494 0.208314 BFGS: 13 09:50:04 -471.966131 0.206753 BFGS: 14 09:50:04 -471.983845 0.203124 BFGS: 15 09:50:05 -472.004314 0.195911 BFGS: 16 09:50:05 -472.024254 0.186233 BFGS: 17 09:50:05 -472.041072 0.176846 BFGS: 18 09:50:06 -472.054739 0.169596 BFGS: 19 09:50:06 -472.067901 0.163554 BFGS: 20 09:50:06 -472.083270 0.156539 BFGS: 21 09:50:07 -472.101008 0.146611 BFGS: 22 09:50:07 -472.117479 0.134315 BFGS: 23 09:50:07 -472.132458 0.118727 BFGS: 24 09:50:07 -472.145081 0.123951 BFGS: 25 09:50:08 -472.153136 0.122038 BFGS: 26 09:50:08 -472.159890 0.084017 BFGS: 27 09:50:08 -472.166153 0.069507 BFGS: 28 09:50:09 -472.174213 0.095480 BFGS: 29 09:50:09 -472.183835 0.105754 BFGS: 30 09:50:10 -472.192994 0.110739 BFGS: 31 09:50:10 -472.199214 0.076155 BFGS: 32 09:50:11 -472.202964 0.062863 BFGS: 33 09:50:11 -472.205546 0.042032 BFGS: 34 09:50:11 -472.207475 0.038959 BFGS: 35 09:50:12 -472.208917 0.030448 BFGS: 36 09:50:12 -472.209985 0.029469 BFGS: 37 09:50:12 -472.210759 0.025031 BFGS: 38 09:50:13 -472.211318 0.020547 BFGS: 39 09:50:13 -472.211720 0.017923 BFGS: 40 09:50:14 -472.211992 0.015588 BFGS: 41 09:50:14 -472.212137 0.007259 BFGS: 42 09:50:15 -472.212189 0.004820 BFGS: 43 09:50:15 -472.212206 0.003562 BFGS: 44 09:50:15 -472.212215 0.003101 BFGS: 45 09:50:16 -472.212225 0.002761 BFGS: 46 09:50:16 -472.212234 0.002728 BFGS: 47 09:50:17 -472.212238 0.001550 BFGS: 48 09:50:17 -472.212240 0.001078 BFGS: 49 09:50:18 -472.212240 0.001077 BFGS: 50 09:50:18 -472.212241 0.001090 BFGS: 51 09:50:18 -472.212241 0.001107 BFGS: 52 09:50:19 -472.212241 0.001122 BFGS: 53 09:50:19 -472.212241 0.001130 BFGS: 54 09:50:20 -472.212241 0.001126 BFGS: 55 09:50:20 -472.212241 0.001102 BFGS: 56 09:50:21 -472.212242 0.001045 BFGS: 57 09:50:21 -472.212242 0.000944 BFGS: 58 09:50:21 -472.212243 0.000812 BFGS: 59 09:50:21 -472.212243 0.000681 BFGS: 60 09:50:21 -472.212243 0.000659 BFGS: 61 09:50:22 -472.212243 0.000541 BFGS: 62 09:50:22 -472.212244 0.000533 BFGS: 63 09:50:22 -472.212244 0.000538 BFGS: 64 09:50:23 -472.212244 0.000543 BFGS: 65 09:50:23 -472.212244 0.000544 BFGS: 66 09:50:24 -472.212245 0.000811 BFGS: 67 09:50:24 -472.212245 0.001176 BFGS: 68 09:50:24 -472.212247 0.001429 BFGS: 69 09:50:25 -472.212249 0.001595 BFGS: 70 09:50:25 -472.212251 0.001418 BFGS: 71 09:50:25 -472.212252 0.000661 BFGS: 72 09:50:26 -472.212252 0.000174 BFGS: 73 09:50:26 -472.212252 0.000086 BFGS: 74 09:50:27 -472.212252 0.000067 BFGS: 75 09:50:27 -472.212252 0.000027 BFGS: 76 09:50:28 -472.212252 0.000008 BFGS: 77 09:50:28 -472.212252 0.000003 BFGS: 78 09:50:28 -472.212252 0.000002 BFGS: 79 09:50:29 -472.212252 0.000001 BFGS: 80 09:50:29 -472.212252 0.000000 BFGS: 81 09:50:29 -472.212252 0.000000 BFGS: 82 09:50:29 -472.212252 0.000000 BFGS: 83 09:50:29 -472.212252 0.000000 BFGS: 84 09:50:29 -472.212252 0.000000 Minimization converged after 84 steps. Maximum force component: 7.422498893294717e-09 eV/Angstrom Maximum stress component: 2.868511813233899e-11 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 = [[3.34917686e-33 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.89623572e-01 9.44869411e-01] [1.16195586e-33 8.10376428e-01 9.44869411e-01] [3.10376428e-01 5.00000000e-01 4.44869411e-01] [6.89623572e-01 5.00000000e-01 4.44869411e-01] [5.00000000e-01 6.89623572e-01 5.55130589e-01] [5.00000000e-01 3.10376428e-01 5.55130589e-01] [1.89623572e-01 5.87983733e-34 5.51305894e-02] [8.10376428e-01 0.00000000e+00 5.51305894e-02] [0.00000000e+00 1.26099777e-01 8.49953307e-01] [0.00000000e+00 8.73900223e-01 8.49953307e-01] [3.73900223e-01 5.00000000e-01 3.49953307e-01] [6.26099777e-01 5.00000000e-01 3.49953307e-01] [5.00000000e-01 6.26099777e-01 6.50046693e-01] [5.00000000e-01 3.73900223e-01 6.50046693e-01] [1.26099777e-01 2.12247787e-33 1.50046693e-01] [8.73900223e-01 4.83771982e-33 1.50046693e-01] [2.83673138e-33 3.80958609e-01 5.22051013e-01] [5.62298638e-33 6.19041391e-01 5.22051013e-01] [1.19041391e-01 5.00000000e-01 2.20510130e-02] [8.80958609e-01 5.00000000e-01 2.20510130e-02] [5.00000000e-01 8.80958609e-01 9.77948987e-01] [5.00000000e-01 1.19041391e-01 9.77948987e-01] [3.80958609e-01 3.44185600e-34 4.77948987e-01] [6.19041391e-01 2.39017778e-33 4.77948987e-01] [0.00000000e+00 2.39541020e-01 6.01608865e-01] [1.23087190e-34 7.60458980e-01 6.01608865e-01] [2.60458980e-01 5.00000000e-01 1.01608865e-01] [7.39541020e-01 5.00000000e-01 1.01608865e-01] [5.00000000e-01 7.39541020e-01 8.98391135e-01] [5.00000000e-01 2.60458980e-01 8.98391135e-01] [2.39541020e-01 0.00000000e+00 3.98391135e-01] [7.60458980e-01 8.52815431e-33 3.98391135e-01] [5.00996497e-34 3.83569966e-01 6.77696345e-01] [0.00000000e+00 6.16430034e-01 6.77696345e-01] [1.16430034e-01 5.00000000e-01 1.77696345e-01] [8.83569966e-01 5.00000000e-01 1.77696345e-01] [5.00000000e-01 8.83569966e-01 8.22303655e-01] [5.00000000e-01 1.16430034e-01 8.22303655e-01] [3.83569966e-01 1.51059236e-33 3.22303655e-01] [6.16430034e-01 0.00000000e+00 3.22303655e-01] [1.84801762e-01 3.14929333e-01 4.70313086e-01] [8.15198238e-01 6.85070667e-01 4.70313086e-01] [1.85070667e-01 6.84801762e-01 9.70313086e-01] [8.14929333e-01 3.15198238e-01 9.70313086e-01] [3.15198238e-01 8.14929333e-01 2.96869142e-02] [6.84801762e-01 1.85070667e-01 2.96869142e-02] [3.14929333e-01 1.84801762e-01 5.29686914e-01] [6.85070667e-01 8.15198238e-01 5.29686914e-01] [3.15198238e-01 1.85070667e-01 2.96869142e-02] [6.84801762e-01 8.14929333e-01 2.96869142e-02] [3.14929333e-01 8.15198238e-01 5.29686914e-01] [6.85070667e-01 1.84801762e-01 5.29686914e-01] [1.84801762e-01 6.85070667e-01 4.70313086e-01] [8.15198238e-01 3.14929333e-01 4.70313086e-01] [1.85070667e-01 3.15198238e-01 9.70313086e-01] [8.14929333e-01 6.84801762e-01 9.70313086e-01] [2.02309487e-01 1.19825536e-01 6.10875729e-01] [7.97690513e-01 8.80174464e-01 6.10875729e-01] [3.80174464e-01 7.02309487e-01 1.10875729e-01] [6.19825536e-01 2.97690513e-01 1.10875729e-01] [2.97690513e-01 6.19825536e-01 8.89124271e-01] [7.02309487e-01 3.80174464e-01 8.89124271e-01] [1.19825536e-01 2.02309487e-01 3.89124271e-01] [8.80174464e-01 7.97690513e-01 3.89124271e-01] [2.97690513e-01 3.80174464e-01 8.89124271e-01] [7.02309487e-01 6.19825536e-01 8.89124271e-01] [1.19825536e-01 7.97690513e-01 3.89124271e-01] [8.80174464e-01 2.02309487e-01 3.89124271e-01] [2.02309487e-01 8.80174464e-01 6.10875729e-01] [7.97690513e-01 1.19825536e-01 6.10875729e-01] [3.80174464e-01 2.97690513e-01 1.10875729e-01] [6.19825536e-01 7.02309487e-01 1.10875729e-01] [3.27799204e-01 2.25784294e-01 6.82748427e-01] [6.72200796e-01 7.74215706e-01 6.82748427e-01] [2.74215706e-01 8.27799204e-01 1.82748427e-01] [7.25784294e-01 1.72200796e-01 1.82748427e-01] [1.72200796e-01 7.25784294e-01 8.17251573e-01] [8.27799204e-01 2.74215706e-01 8.17251573e-01] [2.25784294e-01 3.27799204e-01 3.17251573e-01] [7.74215706e-01 6.72200796e-01 3.17251573e-01] [1.72200796e-01 2.74215706e-01 8.17251573e-01] [8.27799204e-01 7.25784294e-01 8.17251573e-01] [2.25784294e-01 6.72200796e-01 3.17251573e-01] [7.74215706e-01 3.27799204e-01 3.17251573e-01] [3.27799204e-01 7.74215706e-01 6.82748427e-01] [6.72200796e-01 2.25784294e-01 6.82748427e-01] [2.74215706e-01 1.72200796e-01 1.82748427e-01] [7.25784294e-01 8.27799204e-01 1.82748427e-01] [1.94645412e-01 3.82796026e-01 7.30034560e-01] [8.05354588e-01 6.17203974e-01 7.30034560e-01] [1.17203974e-01 6.94645412e-01 2.30034560e-01] [8.82796026e-01 3.05354588e-01 2.30034560e-01] [3.05354588e-01 8.82796026e-01 7.69965440e-01] [6.94645412e-01 1.17203974e-01 7.69965440e-01] [3.82796026e-01 1.94645412e-01 2.69965440e-01] [6.17203974e-01 8.05354588e-01 2.69965440e-01] [3.05354588e-01 1.17203974e-01 7.69965440e-01] [6.94645412e-01 8.82796026e-01 7.69965440e-01] [3.82796026e-01 8.05354588e-01 2.69965440e-01] [6.17203974e-01 1.94645412e-01 2.69965440e-01] [1.94645412e-01 6.17203974e-01 7.30034560e-01] [8.05354588e-01 3.82796026e-01 7.30034560e-01] [1.17203974e-01 3.05354588e-01 2.30034560e-01] [8.82796026e-01 6.94645412e-01 2.30034560e-01]] cellpar = Cell([[10.072106154867024, -6.611353284642553e-39, -1.208672358879112e-39], [1.7098613591382053e-36, 10.072106154867015, 1.2559398487311716e-18], [1.0758930004432696e-37, 2.9926728591946304e-18, 24.049130870231537]]) forces = [[-6.07173040e-68 -2.48296587e-31 -4.14999794e-30] [ 2.62376507e-68 2.48296587e-31 -3.55714109e-30] [ 1.00630916e-45 5.86552933e-09 2.36153979e-09] [-9.93186347e-31 -5.86552933e-09 2.36153979e-09] [-5.86552933e-09 2.93249174e-28 2.36153979e-09] [ 5.86552933e-09 2.93683693e-28 2.36153979e-09] [-3.10370734e-31 5.86552933e-09 -2.36153979e-09] [ 1.86222440e-31 -5.86552933e-09 -2.36153979e-09] [ 5.86552933e-09 -2.93373322e-28 -2.36153979e-09] [-5.86552933e-09 -2.93373322e-28 -2.36153979e-09] [ 8.95771735e-47 5.88098465e-10 -2.29330504e-09] [-1.10096425e-46 -5.88098465e-10 -2.29330504e-09] [-5.88098465e-10 -2.85378785e-28 -2.29330504e-09] [ 5.88098465e-10 -2.84882192e-28 -2.29330504e-09] [ 1.10096425e-46 5.88098465e-10 2.29330504e-09] [-8.95771735e-47 -5.88098465e-10 2.29330504e-09] [ 5.88098465e-10 2.85130488e-28 2.29330504e-09] [-5.88098465e-10 2.85627081e-28 2.29330504e-09] [ 6.20741467e-31 -7.42249889e-09 4.14028987e-09] [ 2.48296587e-31 7.42249889e-09 4.14028987e-09] [ 7.42249889e-09 5.15217501e-28 4.14028987e-09] [-7.42249889e-09 5.16210688e-28 4.14028987e-09] [-9.93186347e-31 -7.42249889e-09 -4.14028987e-09] [-9.93186347e-31 7.42249889e-09 -4.14028987e-09] [-7.42249889e-09 -5.14472612e-28 -4.14028987e-09] [ 7.42249889e-09 -5.15085594e-28 -4.14028987e-09] [ 2.26446220e-46 1.42852752e-09 -3.59063684e-09] [ 4.96593174e-31 -1.42852752e-09 -3.59063684e-09] [-1.42852752e-09 -4.46818701e-28 -3.59063684e-09] [ 1.42852752e-09 -4.47315295e-28 -3.59063684e-09] [ 2.63815124e-31 1.42852752e-09 3.59063684e-09] [-1.39666830e-31 -1.42852752e-09 3.59063684e-09] [ 1.42852752e-09 4.47066998e-28 3.59063684e-09] [-1.42852752e-09 4.46073812e-28 3.59063684e-09] [ 9.93186347e-31 -2.16916722e-10 7.17963300e-10] [-9.93186347e-31 2.16916722e-10 7.17963300e-10] [ 2.16916722e-10 8.83501373e-29 7.17963300e-10] [-2.16916722e-10 8.93433236e-29 7.17963300e-10] [ 1.98637269e-30 -2.16916722e-10 -7.17963300e-10] [ 4.96593174e-31 2.16916722e-10 -7.17963300e-10] [-2.16916722e-10 -8.98399168e-29 -7.17963300e-10] [ 2.16916722e-10 -8.98399168e-29 -7.17963300e-10] [ 3.83035827e-09 1.13490010e-09 3.98412098e-10] [-3.83035827e-09 -1.13490010e-09 3.98412098e-10] [-1.13490010e-09 3.83035827e-09 3.98412098e-10] [ 1.13490010e-09 -3.83035827e-09 3.98412098e-10] [-3.83035827e-09 1.13490010e-09 -3.98412098e-10] [ 3.83035827e-09 -1.13490010e-09 -3.98412098e-10] [ 1.13490010e-09 3.83035827e-09 -3.98412098e-10] [-1.13490010e-09 -3.83035827e-09 -3.98412098e-10] [-3.83035827e-09 -1.13490010e-09 -3.98412098e-10] [ 3.83035827e-09 1.13490010e-09 -3.98412098e-10] [ 1.13490010e-09 -3.83035827e-09 -3.98412098e-10] [-1.13490010e-09 3.83035827e-09 -3.98412098e-10] [ 3.83035827e-09 -1.13490010e-09 3.98412098e-10] [-3.83035827e-09 1.13490010e-09 3.98412098e-10] [-1.13490010e-09 -3.83035827e-09 3.98412098e-10] [ 1.13490010e-09 3.83035827e-09 3.98412098e-10] [ 4.68149909e-10 3.62875592e-09 1.87176417e-09] [-4.68149909e-10 -3.62875592e-09 1.87176417e-09] [-3.62875592e-09 4.68149909e-10 1.87176417e-09] [ 3.62875592e-09 -4.68149909e-10 1.87176417e-09] [-4.68149909e-10 3.62875592e-09 -1.87176417e-09] [ 4.68149909e-10 -3.62875592e-09 -1.87176417e-09] [ 3.62875592e-09 4.68149909e-10 -1.87176417e-09] [-3.62875592e-09 -4.68149909e-10 -1.87176417e-09] [-4.68149909e-10 -3.62875592e-09 -1.87176417e-09] [ 4.68149909e-10 3.62875592e-09 -1.87176417e-09] [ 3.62875592e-09 -4.68149909e-10 -1.87176417e-09] [-3.62875592e-09 4.68149909e-10 -1.87176417e-09] [ 4.68149909e-10 -3.62875592e-09 1.87176417e-09] [-4.68149909e-10 3.62875592e-09 1.87176417e-09] [-3.62875592e-09 -4.68149909e-10 1.87176417e-09] [ 3.62875592e-09 4.68149909e-10 1.87176417e-09] [-1.34313367e-09 8.04697479e-10 -2.64416406e-09] [ 1.34313367e-09 -8.04697479e-10 -2.64416406e-09] [-8.04697479e-10 -1.34313367e-09 -2.64416406e-09] [ 8.04697479e-10 1.34313367e-09 -2.64416406e-09] [ 1.34313367e-09 8.04697479e-10 2.64416406e-09] [-1.34313367e-09 -8.04697479e-10 2.64416406e-09] [ 8.04697479e-10 -1.34313367e-09 2.64416406e-09] [-8.04697479e-10 1.34313367e-09 2.64416406e-09] [ 1.34313367e-09 -8.04697479e-10 2.64416406e-09] [-1.34313367e-09 8.04697479e-10 2.64416406e-09] [ 8.04697479e-10 1.34313367e-09 2.64416406e-09] [-8.04697479e-10 -1.34313367e-09 2.64416406e-09] [-1.34313367e-09 -8.04697479e-10 -2.64416406e-09] [ 1.34313367e-09 8.04697479e-10 -2.64416406e-09] [-8.04697479e-10 1.34313367e-09 -2.64416406e-09] [ 8.04697479e-10 -1.34313367e-09 -2.64416406e-09] [ 1.22141324e-09 -3.46946023e-09 -1.70270753e-09] [-1.22141324e-09 3.46946023e-09 -1.70270753e-09] [ 3.46946023e-09 1.22141324e-09 -1.70270753e-09] [-3.46946023e-09 -1.22141324e-09 -1.70270753e-09] [-1.22141324e-09 -3.46946023e-09 1.70270753e-09] [ 1.22141324e-09 3.46946023e-09 1.70270753e-09] [-3.46946023e-09 1.22141324e-09 1.70270753e-09] [ 3.46946023e-09 -1.22141324e-09 1.70270753e-09] [-1.22141324e-09 3.46946023e-09 1.70270753e-09] [ 1.22141324e-09 -3.46946023e-09 1.70270753e-09] [-3.46946023e-09 -1.22141324e-09 1.70270753e-09] [ 3.46946023e-09 1.22141324e-09 1.70270753e-09] [ 1.22141324e-09 3.46946023e-09 -1.70270753e-09] [-1.22141324e-09 -3.46946023e-09 -1.70270753e-09] [ 3.46946023e-09 -1.22141324e-09 -1.70270753e-09] [-3.46946023e-09 1.22141324e-09 -1.70270753e-09]] stress = [ 2.86851181e-11 2.86851181e-11 -2.49020238e-11 2.42745080e-29 -7.63459301e-49 -9.12559277e-64] energy per atom = -4.4548325676237885 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0