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test: normalize LiRh integration input
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Lines changed: 37 additions & 37 deletions

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  • tests/01_PW/074_PW_SY_LiRH

tests/01_PW/074_PW_SY_LiRH/INPUT

Lines changed: 37 additions & 37 deletions
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INPUT_PARAMETERS
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#Parameters (1.General)
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suffix autotest
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calculation scf
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pseudo_dir ../../PP_ORB
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#ntype 1
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symmetry 1
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dft_functional pbe
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#vdw_method d3_bj
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#Parameters (2.Iteration)
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ecutwfc 20
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scf_thr 1e-10
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scf_nmax 128
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cal_force 1
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cal_stress 1
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#Parameters (3.Basis)
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basis_type pw
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#Parameters (4.Smearing)
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smearing_method mp
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smearing_sigma 0.010
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#Parameters (5.Mixing)
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mixing_type pulay
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mixing_beta 0.2
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# kspacing 0.05
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mixing_gg0 1.5
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ks_solver dav
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#relaxation (6.cell_relax)
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force_thr_ev 0.01
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stress_thr 2
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relax_nmax 32
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out_stru 1
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INPUT_PARAMETERS
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#Parameters (1.General)
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suffix autotest
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calculation scf
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pseudo_dir ../../PP_ORB
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#ntype 1
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symmetry 1
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dft_functional pbe
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#vdw_method d3_bj
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#Parameters (2.Iteration)
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ecutwfc 20
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scf_thr 1e-10
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scf_nmax 128
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cal_force 1
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cal_stress 1
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#Parameters (3.Basis)
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basis_type pw
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#Parameters (4.Smearing)
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smearing_method mp
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smearing_sigma 0.010
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#Parameters (5.Mixing)
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mixing_type pulay
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mixing_beta 0.2
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# kspacing 0.05
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mixing_gg0 1.5
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ks_solver dav
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#relaxation (6.cell_relax)
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force_thr_ev 0.01
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stress_thr 2
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relax_nmax 32
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out_stru 1
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symmetry_prec 1e-5

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