abacus-develop/examples/18_md/02_lcao_output/INPUT at 0042624bbc093fd54c0b26c3449cf312a292c043 · Zanthoxylum/abacus-develop · GitHub

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INPUT_PARAMETERS
#Parameters (1.General)
suffix                 Si_nhc_nvt
calculation            md
nbands                 20
symmetry               0
pseudo_dir             ../../../tests/PP_ORB
orbital_dir            ../../../tests/PP_ORB

#Parameters (2.Iteration)
ecutwfc                10
scf_thr                1e-5
scf_nmax               100

#Parameters (3.Basis)
basis_type             lcao
ks_solver              genelpa
gamma_only             1

#Parameters (4.Smearing)
smearing_method        gaussian
smearing_sigma         0.001

#Parameters (5.Mixing)
mixing_type            broyden
mixing_beta            0.3
chg_extrap             second-order

#Parameters (6.MD)
md_type                nvt
md_nstep               10
md_dt                  1
md_tfirst              300
md_tfreq               1
md_tchain              1

dft_functional       hse
restart_save           1