INPUT_PARAMETERS
#Parameters (1.General)
suffix                  abacus
pseudo_dir              ../../../tests/PP_ORB
orbital_dir                 ../../../tests/PP_ORB
calculation             scf
nbands                23
symmetry               	-1
nspin                   2 

#Parameters (2.Iteration)
ecutwfc                  60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
scf_thr                     1e-6
scf_nmax                   100

#Parameters (3.Basis)
basis_type              lcao 
gamma_only              1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1.

#Parameters (4.Smearing)
smearing_method                gaussian
smearing_sigma                   0.015

#Parameters (5.Mixing)
mixing_type             pulay
mixing_beta             0.4
mixing_gg0 0

lr_nstates 2
xc_kernel lda
lr_solver dav
lr_thr 1e-2
pw_diag_ndim 2
# lr_unrestricted 1  ### use this to do TDUKS calculation for closeshell systems (openshell system will force TDUKS)

esolver_type ks-lr
out_alllog	1
# out_wfc_lcao 1
# out_chg 1

nvirt 19
abs_wavelen_range  40 180
abs_broadening 0.01
abs_gauge length

### [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.
