element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 15:43:01 -257.115099 0.389703 BFGS: 1 15:43:01 -257.130656 0.388439 BFGS: 2 15:43:02 -257.204518 0.376276 BFGS: 3 15:43:03 -257.219362 0.368583 BFGS: 4 15:43:04 -257.246892 0.349581 BFGS: 5 15:43:04 -257.276183 0.327358 BFGS: 6 15:43:05 -257.306592 0.303363 BFGS: 7 15:43:06 -257.336041 0.278352 BFGS: 8 15:43:07 -257.363232 0.252976 BFGS: 9 15:43:08 -257.388141 0.227717 BFGS: 10 15:43:09 -257.411317 0.236123 BFGS: 11 15:43:09 -257.433277 0.244018 BFGS: 12 15:43:10 -257.454294 0.238353 BFGS: 13 15:43:10 -257.474401 0.220672 BFGS: 14 15:43:11 -257.493439 0.192384 BFGS: 15 15:43:11 -257.511100 0.160328 BFGS: 16 15:43:12 -257.526945 0.151845 BFGS: 17 15:43:12 -257.540369 0.130997 BFGS: 18 15:43:12 -257.550425 0.120172 BFGS: 19 15:43:13 -257.554380 0.127213 BFGS: 20 15:43:13 -257.558343 0.125109 BFGS: 21 15:43:14 -257.560164 0.118145 BFGS: 22 15:43:14 -257.561704 0.111669 BFGS: 23 15:43:14 -257.563586 0.107697 BFGS: 24 15:43:15 -257.566240 0.107761 BFGS: 25 15:43:15 -257.569489 0.112556 BFGS: 26 15:43:16 -257.573378 0.119597 BFGS: 27 15:43:16 -257.577693 0.124171 BFGS: 28 15:43:17 -257.581622 0.121769 BFGS: 29 15:43:17 -257.584325 0.113358 BFGS: 30 15:43:18 -257.586273 0.104016 BFGS: 31 15:43:19 -257.588465 0.094769 BFGS: 32 15:43:19 -257.591647 0.085782 BFGS: 33 15:43:20 -257.596001 0.079163 BFGS: 34 15:43:21 -257.600352 0.083757 BFGS: 35 15:43:21 -257.604404 0.077009 BFGS: 36 15:43:22 -257.608550 0.075269 BFGS: 37 15:43:22 -257.612243 0.070105 BFGS: 38 15:43:23 -257.615784 0.092998 BFGS: 39 15:43:24 -257.619290 0.104632 BFGS: 40 15:43:24 -257.622686 0.104711 BFGS: 41 15:43:25 -257.625817 0.093117 BFGS: 42 15:43:26 -257.628562 0.068897 BFGS: 43 15:43:26 -257.630671 0.076404 BFGS: 44 15:43:27 -257.632812 0.077100 BFGS: 45 15:43:28 -257.634898 0.059825 BFGS: 46 15:43:28 -257.636483 0.043696 BFGS: 47 15:43:28 -257.637709 0.024717 BFGS: 48 15:43:29 -257.638312 0.024257 BFGS: 49 15:43:29 -257.638725 0.024232 BFGS: 50 15:43:29 -257.639003 0.020508 BFGS: 51 15:43:30 -257.639250 0.013899 BFGS: 52 15:43:30 -257.639390 0.005861 BFGS: 53 15:43:31 -257.639436 0.005921 BFGS: 54 15:43:32 -257.639444 0.003065 BFGS: 55 15:43:32 -257.639446 0.001623 BFGS: 56 15:43:33 -257.639447 0.002066 BFGS: 57 15:43:34 -257.639448 0.001890 BFGS: 58 15:43:34 -257.639449 0.001147 BFGS: 59 15:43:34 -257.639450 0.000774 BFGS: 60 15:43:35 -257.639450 0.000839 BFGS: 61 15:43:35 -257.639450 0.001009 BFGS: 62 15:43:36 -257.639451 0.000755 BFGS: 63 15:43:36 -257.639451 0.000296 BFGS: 64 15:43:37 -257.639451 0.000092 BFGS: 65 15:43:37 -257.639451 0.000064 BFGS: 66 15:43:37 -257.639451 0.000038 BFGS: 67 15:43:38 -257.639451 0.000018 BFGS: 68 15:43:38 -257.639451 0.000009 BFGS: 69 15:43:39 -257.639451 0.000009 BFGS: 70 15:43:39 -257.639451 0.000006 BFGS: 71 15:43:39 -257.639451 0.000003 BFGS: 72 15:43:40 -257.639451 0.000001 BFGS: 73 15:43:40 -257.639451 0.000001 BFGS: 74 15:43:41 -257.639451 0.000000 BFGS: 75 15:43:41 -257.639451 0.000000 BFGS: 76 15:43:41 -257.639451 0.000000 BFGS: 77 15:43:42 -257.639451 0.000000 BFGS: 78 15:43:42 -257.639451 0.000000 BFGS: 79 15:43:42 -257.639451 0.000000 BFGS: 80 15:43:43 -257.639451 0.000000 BFGS: 81 15:43:43 -257.639451 0.000000 Minimization converged after 81 steps. Maximum force component: 7.9417653425784e-09 eV/Angstrom Maximum stress component: 5.252792273417561e-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'] basis = [[3.33333330e-01 6.66666670e-01 4.28186736e-01] [6.66666663e-01 3.33333337e-01 5.71813264e-01] [3.33333330e-01 6.66666670e-01 5.71320351e-01] [6.66666663e-01 3.33333337e-01 4.28679649e-01] [1.34353750e-01 8.65646250e-01 4.99864478e-01] [1.34353750e-01 2.68707509e-01 4.99864478e-01] [7.31292491e-01 8.65646250e-01 4.99864478e-01] [8.65646244e-01 1.34353756e-01 5.00135522e-01] [2.68707502e-01 1.34353756e-01 5.00135522e-01] [8.65646244e-01 7.31292498e-01 5.00135522e-01] [2.06486029e-01 7.93513971e-01 6.21519288e-01] [2.06486029e-01 4.12972067e-01 6.21519288e-01] [5.87027933e-01 7.93513971e-01 6.21519288e-01] [7.93513965e-01 2.06486035e-01 3.78480712e-01] [4.12972061e-01 2.06486035e-01 3.78480712e-01] [7.93513965e-01 5.87027939e-01 3.78480712e-01] [2.06407443e-01 7.93592557e-01 3.78115476e-01] [2.06407443e-01 4.12814896e-01 3.78115476e-01] [5.87185104e-01 7.93592557e-01 3.78115476e-01] [7.93592550e-01 2.06407450e-01 6.21884524e-01] [4.12814890e-01 2.06407450e-01 6.21884524e-01] [7.93592550e-01 5.87185110e-01 6.21884524e-01] [6.20942000e-01 2.77836322e-04 2.94817813e-01] [9.99722164e-01 6.20664174e-01 2.94817813e-01] [3.79335826e-01 3.79058000e-01 2.94817813e-01] [2.77829656e-04 6.20942007e-01 7.05182187e-01] [6.20664167e-01 9.99722170e-01 7.05182187e-01] [3.79057993e-01 3.79335833e-01 7.05182187e-01] [3.79057993e-01 9.99722170e-01 7.05182187e-01] [2.77829656e-04 3.79335833e-01 7.05182187e-01] [6.20664167e-01 6.20942007e-01 7.05182187e-01] [9.99722164e-01 3.79058000e-01 2.94817813e-01] [3.79335826e-01 2.77836322e-04 2.94817813e-01] [6.20942000e-01 6.20664174e-01 2.94817813e-01] [7.53803220e-01 7.52465053e-01 1.73103391e-01] [2.47534947e-01 1.33817707e-03 1.73103391e-01] [9.98661823e-01 2.46196780e-01 1.73103391e-01] [7.52465047e-01 7.53803227e-01 8.26896609e-01] [1.33817040e-03 2.47534953e-01 8.26896609e-01] [2.46196773e-01 9.98661830e-01 8.26896609e-01] [2.46196773e-01 2.47534953e-01 8.26896609e-01] [7.52465047e-01 9.98661830e-01 8.26896609e-01] [1.33817040e-03 7.53803227e-01 8.26896609e-01] [2.47534947e-01 2.46196780e-01 1.73103391e-01] [9.98661823e-01 7.52465053e-01 1.73103391e-01] [7.53803220e-01 1.33817707e-03 1.73103391e-01] [5.80592459e-01 9.13299501e-01 5.75406993e-02] [8.67004988e-02 6.67292968e-01 5.75406993e-02] [3.32707032e-01 4.19407541e-01 5.75406993e-02] [9.13299495e-01 5.80592466e-01 9.42459301e-01] [6.67292962e-01 8.67005055e-02 9.42459301e-01] [4.19407534e-01 3.32707038e-01 9.42459301e-01] [4.19407534e-01 8.67005055e-02 9.42459301e-01] [9.13299495e-01 3.32707038e-01 9.42459301e-01] [6.67292962e-01 5.80592466e-01 9.42459301e-01] [8.67004988e-02 4.19407541e-01 5.75406993e-02] [3.32707032e-01 9.13299501e-01 5.75406993e-02] [5.80592459e-01 6.67292968e-01 5.75406993e-02]] cellpar = Cell([[9.779405204147494, 1.7047417179934162e-17, -1.04922834438498e-37], [-4.889702602073747, 8.469213340693466, -3.455735524814307e-37], [-1.3599767735118661e-36, -1.6821330199064262e-36, 16.216291210207004]]) forces = [[ 8.03603171e-32 -1.39188152e-31 7.94176534e-09] [ 6.66034932e-46 8.23807710e-46 -7.94176534e-09] [-6.42882537e-31 -1.11350522e-30 4.62774620e-09] [-6.42882537e-31 -1.11350522e-30 -4.62774620e-09] [ 2.36987718e-09 -1.36824923e-09 -4.13618951e-09] [ 4.73294892e-25 2.73649846e-09 -4.13618951e-09] [-2.36987718e-09 -1.36824923e-09 -4.13618951e-09] [-2.36987718e-09 1.36824923e-09 4.13618951e-09] [ 2.36987718e-09 1.36824923e-09 4.13618951e-09] [-4.73294892e-25 -2.73649846e-09 4.13618951e-09] [ 6.34658071e-09 -3.66420008e-09 -3.81256937e-09] [ 2.44706199e-26 7.32840016e-09 -3.81256937e-09] [-6.34658071e-09 -3.66420008e-09 -3.81256937e-09] [-6.34658071e-09 3.66420008e-09 3.81256937e-09] [ 6.34658071e-09 3.66420008e-09 3.81256937e-09] [-2.44706199e-26 -7.32840016e-09 3.81256937e-09] [-5.36812303e-09 3.09928728e-09 -1.45579053e-09] [ 1.18270221e-24 -6.19857456e-09 -1.45579053e-09] [ 5.36812303e-09 3.09928728e-09 -1.45579053e-09] [ 5.36812303e-09 -3.09928728e-09 1.45579053e-09] [-5.36812303e-09 -3.09928728e-09 1.45579053e-09] [-3.55521597e-25 6.19857456e-09 1.45579053e-09] [ 3.19118297e-09 -4.32241038e-09 -1.23904765e-09] [ 2.14772571e-09 4.92485071e-09 -1.23904765e-09] [-5.33890868e-09 -6.02440334e-10 -1.23904765e-09] [-5.33890868e-09 6.02440334e-10 1.23904765e-09] [ 3.19118297e-09 4.32241038e-09 1.23904765e-09] [ 2.14772571e-09 -4.92485071e-09 1.23904765e-09] [-3.19118297e-09 4.32241038e-09 1.23904765e-09] [-2.14772571e-09 -4.92485071e-09 1.23904765e-09] [ 5.33890868e-09 6.02440334e-10 1.23904765e-09] [ 5.33890868e-09 -6.02440334e-10 -1.23904765e-09] [-3.19118297e-09 -4.32241038e-09 -1.23904765e-09] [-2.14772571e-09 4.92485071e-09 -1.23904765e-09] [ 4.43317669e-09 -4.15383799e-11 1.69694145e-09] [-2.18061505e-09 3.86001282e-09 1.69694145e-09] [-2.25256164e-09 -3.81847444e-09 1.69694145e-09] [-2.25256164e-09 3.81847444e-09 -1.69694145e-09] [ 4.43317669e-09 4.15383799e-11 -1.69694145e-09] [-2.18061505e-09 -3.86001282e-09 -1.69694145e-09] [-4.43317669e-09 4.15383799e-11 -1.69694145e-09] [ 2.18061505e-09 -3.86001282e-09 -1.69694145e-09] [ 2.25256164e-09 3.81847444e-09 -1.69694145e-09] [ 2.25256164e-09 -3.81847444e-09 1.69694145e-09] [-4.43317669e-09 -4.15383799e-11 1.69694145e-09] [ 2.18061505e-09 3.86001282e-09 1.69694145e-09] [-5.24718642e-10 -1.88814308e-09 -1.40882976e-09] [ 1.89753920e-09 4.89651867e-10 -1.40882976e-09] [-1.37282055e-09 1.39849121e-09 -1.40882976e-09] [-1.37282055e-09 -1.39849121e-09 1.40882976e-09] [-5.24718642e-10 1.88814308e-09 1.40882976e-09] [ 1.89753920e-09 -4.89651867e-10 1.40882976e-09] [ 5.24718642e-10 1.88814308e-09 1.40882976e-09] [-1.89753920e-09 -4.89651867e-10 1.40882976e-09] [ 1.37282055e-09 -1.39849121e-09 1.40882976e-09] [ 1.37282055e-09 1.39849121e-09 -1.40882976e-09] [ 5.24718642e-10 -1.88814308e-09 -1.40882976e-09] [-1.89753920e-09 4.89651867e-10 -1.40882976e-09]] stress = [-1.69764315e-11 -1.69764315e-11 -5.25279227e-11 -6.67122072e-47 -2.39479718e-47 1.92040480e-27] energy per atom = -4.4420594981165795 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0