INPUT_PARAMETERS RUNNING ABACUS-DFT

#Parameters (1.General)
suffix                  ABACUS  # suffix of OUTPUT DIR
# ntype                   1   #  number of element
nspin                   2   #  1/2/4 4 for SOC
symmetry                0   #  0/1  1 for open, default
# symmetry_autoclose      1   # if symmetry error: set symmetry to 0
# symmetry_prec           1e-5  # default
# device                cpu    # only PW is supported by GPU
esolver_type            ksdft  # ksdft, ofdft, sdft, tddft, lj, dp
# dft_functional          pbe  # same as upf file, can be lda/pbe/scan/hf/pbe0/hse
ks_solver             genelpa  # default for ksdft-lcao
pseudo_dir              ../../../tests/PP_ORB
orbital_dir             ../../../tests/PP_ORB

#Parameters (2.Iteration)
calculation             scf # scf relax cell-relax md
ecutwfc                 60   # Rydberg, with pseudopot, lcao use pw for inner part ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
scf_thr                 1e-7  # drho, Rydberg
scf_nmax                100

#Parameters (3.Basis)
basis_type              lcao  # lcao or pw
# kspacing              0.25 # replace KPT ### Abacus will generate/overwrite a KPT file when kspacing is used.
gamma_only            1  # 0/1, replace KPT

#Parameters (4.Smearing)
smearing_method         gau    # mp/gau/fd/fixed, mp for metal gau for semicon
smearing_sigma          0.001  # Rydberg, 0.002 for mp 0.001 for gau

#Parameters (5.Mixing)
mixing_type             broyden  # pulay/broyden
# default mixing setting is recommended
mixing_beta             0.4  # for metal: 0.05-0.4, 0 - 0.1 for difficult
mixing_beta_mag         0.4
mixing_gg0              0.0  # only for transition metal
mixing_gg0_mag          0.0

#Parameters (6.Calculation)
# init setting
# init_chg           atomic  # file
# init_wfc           file
# calculation setting
cal_force          1
cal_stress         1
out_stru           1  # print STRU in OUT
out_chg            0  # print CHG or not
out_bandgap        1  # if bandgap and mul out, chg will out
out_mul            1  # print Mulliken charge and mag of atom in mulliken.txt
# out_wfc_lcao       1
# out_interval       1
# restart setting
# restart_save       auto  # false, auto, other
# restart_load       false


### [1] Energy cutoff determines the quality of numerical quadratures in your calculations.
###     So it is strongly recommended to test whether your result (such as converged SCF energies) is
###     converged with respect to the energy cutoff.
