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INPUT_PARAMETERS | ||
#Parameters (1.General) | ||
suffix abacus | ||
pseudo_dir ../../../tests/PP_ORB | ||
orbital_dir ../../../tests/PP_ORB | ||
calculation scf | ||
nbands 23 | ||
symmetry 0 | ||
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#Parameters (2.Iteration) | ||
ecutwfc 50 | ||
scf_thr 1e-6 | ||
scf_nmax 100 | ||
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#Parameters (3.Basis) | ||
basis_type lcao | ||
gamma_only 1 | ||
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#Parameters (4.Smearing) | ||
smearing_method gaussian | ||
smearing_sigma 0.02 | ||
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#Parameters (5.Mixing) | ||
mixing_type pulay | ||
mixing_beta 0.4 | ||
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nstates 2 | ||
xc_kernel lda | ||
lr_solver dav | ||
lr_thr 1e-6 | ||
pw_diag_ndim 2 | ||
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esolver_type ks-lr | ||
out_alllog 1 | ||
# out_wfc_lcao 1 | ||
# out_chg 1 | ||
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nvirt 19 |
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ATOMIC_SPECIES | ||
H 1.008 H_ONCV_PBE-1.0.upf | ||
O 15.9994 O_ONCV_PBE-1.0.upf | ||
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NUMERICAL_ORBITAL | ||
H_gga_8au_60Ry_2s1p.orb | ||
O_gga_7au_60Ry_2s2p1d.orb | ||
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NUMERICAL_DESCRIPTOR | ||
jle.orb | ||
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LATTICE_CONSTANT | ||
1 | ||
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LATTICE_VECTORS | ||
28 0 0 | ||
0 28 0 | ||
0 0 28 | ||
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ATOMIC_POSITIONS | ||
Cartesian | ||
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H | ||
0 | ||
2 | ||
-12.046787058887078 18.76558614676448 8.395247471328744 1 1 1 | ||
-14.228868795885418 20.61549300274637 7.611989524516571 1 1 1 | ||
O | ||
0 | ||
1 | ||
-13.486789117423204 19.684192208418636 8.958321352749174 1 1 1 |