INPUT_PARAMETERS
#Parameters (1.General)
suffix              ABACUS #the name of main output directory
latname             test #the name of lattice name
atom_file           STRU #the filename of file containing atom positions
kpoint_file         KPT #the name of file containing k points
pseudo_dir          .// #the directory containing pseudo files
pseudo_type         auto #the type pseudo files
dft_functional      none #exchange correlation functional
calculation         scf #test; scf; relax; nscf; ienvelope; istate;
ntype               2 #atom species number
nspin               1 #1: single spin; 2: up and down spin;
nbands              5 #number of bands
nbands_istate       5 #number of bands around Fermi level for istate calulation
symmetry            1 #turn symmetry on or off
nelec               0 #input number of electrons

#Parameters (2.PW)
ecutwfc             80 ##energy cutoff for wave functions
diago_cg_maxiter    50 #max iteration number for cg
diago_cg_prec       1 #diago_cg_prec
ethr                0.01 #threshold for eigenvalues is cg electron iterations
dr2                 1e-09 #charge density error
start_wfc           atomic #start wave functions are from 'atomic' or 'file'
start_charge        atomic #start charge is from 'atomic' or file
charge_extrap       atomic #atomic; first-order; second-order; dm:coefficients of SIA
out_charge          0 #>0 output charge density for selected electron steps
out_potential       0 #output realspace potential
out_wf              0 #output wave functions
out_dos             0 #output energy and dos
out_band            0 #output energy and band structure
nx                  0 #number of points along x axis for FFT grid
ny                  0 #number of points along y axis for FFT grid
nz                  0 #number of points along z axis for FFT grid

#Parameters (3.Relaxation)
ks_solver           cg #cg; david; lapack; genelpa; hpseps;
niter               40 ##number of electron iterations
vna                 0 #use the vna or not
grid_speed          1 #1:normal 2:fast
force_set           0 #output the force_set or not
nstep               1 #number of ion iteration steps
out_stru            0 #output the structure files after each ion step
force_thr           0.001 #force threshold, unit: Ry/Bohr
force_thr_ev        0.0257112 #force threshold, unit: eV/Angstrom
force_thr_ev2       0 #force invalid threshold, unit: eV/Angstrom
stress_thr          0.01 #stress threshold
press1              0 #target pressure, unit: KBar
press2              0 #target pressure, unit: KBar
press3              0 #target pressure, unit: KBar
bfgs_w1             0.01 #wolfe condition 1 for bfgs
bfgs_w2             0.5 #wolfe condition 2 for bfgs
trust_radius_max    0.8 #maximal trust radius, unit: Bohr
trust_radius_min    1e-05 #minimal trust radius, unit: Bohr
trust_radius_ini    0.5 #initial trust radius, unit: Bohr
stress              1 #calculate the stress or not
fixed_axes          None #which axes are fixed
move_method         cg #bfgs; sd; cg; cg_bfgs;
out_level           ie #ie(for electrons); i(for ions);
out_dm              0 #>0 output density matrix

#Parameters (4.LCAO)
basis_type          pw #PW; LCAO in pw; LCAO
search_radius       -1 #input search radius (Bohr)
search_pbc          1 #input periodic boundary condition
lcao_ecut           0 #energy cutoff for LCAO
lcao_dk             0.01 #delta k for 1D integration in LCAO
lcao_dr             0.01 #delta r for 1D integration in LCAO
lcao_rmax           30 #max R for 1D two-center integration table
out_hs              0 #output H and S matrix
out_lowf            0 #ouput LCAO wave functions
bx                  1 #division of an element grid in FFT grid along x
by                  1 #division of an element grid in FFT grid along y
bz                  1 #division of an element grid in FFT grid along z

#Parameters (5.Smearing)
smearing            fixed #type of smearing: gauss; fd; fixed; mp; mp2
sigma               0.001 #energy range for smearing

#Parameters (6.Charge Mixing)
mixing_type         pulay #plain; kerker; pulay; pulay-kerker
mixing_beta         0.4 #mixing parameter: 0 means no new charge
mixing_ndim         8 #mixing dimension in pulay
mixing_gg0          0 #mixing parameter in kerker

#Parameters (7.DOS)
dos_emin_ev         -15 #minimal range for dos
dos_emax_ev         15 #maximal range for dos
dos_edelta_ev       0.01 #delta energy for dos
dos_sigma           0.07 #gauss b coefficeinet(default=0.07)

#Parameters (8.Technique)
gamma_only          0 #gamma only
diago_proc          4 #number of proc used to diago
npool               1 #number of pools for k points, pw only
sparse_matrix       0 #use sparse matrix, in DMM
atom_distribution   0 #distribute atoms, in DMM
mem_saver           0 #memory saver for many k points used
printe              100 #print band energy for selectively ionic steps

#Parameters (9.SIAO)
selinv_npole        40 #number of selected poles
selinv_temp         2000 #temperature for Fermi-Dirac distribution
selinv_gap          0 #supposed gap in the calculation
selinv_deltae       2 #expected energy range
selinv_mu           -1 #chosen mu as Fermi energy
selinv_threshold    0.001 #threshold for calculated electron number
selinv_niter        50 #max number of steps to update mu

#Parameters (10.Molecular dynamics)
md_mdtype           1 #choose ensemble
md_dt               -1 #time step
md_nresn            3 #parameter during integrater
md_nyosh            3 #parameter during integrater
md_qmass            1 #mass of thermostat
md_tfirst           -1 #temperature first
md_tlast            -1 #temperature last
md_dumpmdfred       1 #The period to dump MD information for monitoring and restarting MD
md_mdoutpath        mdoutput #output path of md
md_domsd            0 #whether compute <r(t)-r(0)>
md_domsdatom        0 #whether compute msd for each atom
md_rstmd            0 #whether restart
md_fixtemperature   1 #period to change temperature
md_ediff            0.0001 #parameter for constraining total energy change
md_ediffg           0.001 #parameter for constraining max force change
md_msdstarttime     1 #choose which step that msd be calculated

#Parameters (11.Efield)
efield              0 #add electric field
edir                1 #add electric field
emaxpos             0.5 #maximal position of efield [0,1)
eopreg              0.1 #where sawlike potential decrease
eamp                0.001 #amplitute of the efield, unit is a.u.
eamp_v              0.05144 #amplitute of the efield, unit is V/A

#Parameters (12.Bfield)
bfield              0 #add magnetic field
bfield_teslax       0 #magnetic field strength
bfield_teslay       0 #magnetic field strength
bfield_teslaz       0 #magnetic field strength
bfield_gauge_x      0 #magnetic field gauge origin
bfield_gauge_y      0 #magnetic field gauge origin
bfield_gauge_z      0 #magnetic field gauge origin

#Parameters (13.Test)
out_alllog          0 #output information for each processor, when parallel
nurse               0 #for coders
colour              0 #for coders, make their live colourful
t_in_h              1 #calculate the kinetic energy or not
vl_in_h             1 #calculate the local potential or not
vnl_in_h            1 #calculate the nonlocal potential or not
zeeman_in_h         1 #calculate the zeeman term or not
test_force          0 #test the force
test_stress         0 #test the force

#Parameters (14.Other Methods)
mlwf_flag           0 #turn MLWF on or off
opt_epsilon2        0 #calculate the dielectic function
opt_nbands          0 #number of bands for optical calculation

#Parameters (15.VdW Correction)
vdw_method          none #the method of calculating vdw (none ; d2 ; d3_0 ; d3_bj
vdw_s6              default #scale parameter of d2/d3_0/d3_bj
vdw_s8              default #scale parameter of d3_0/d3_bj
vdw_a1              default #damping parameter of d3_0/d3_bj
vdw_a2              default #damping parameter of d3_bj
vdw_d               20 #damping parameter of d2
vdw_abc             0 #third-order term?
vdw_C6_file         default #filename of C6
vdw_C6_unit         Jnm6/mol #unit of C6, Jnm6/mol or eVA6
vdw_R0_file         default #filename of R0
vdw_R0_unit         A #unit of R0, A or Bohr
vdw_model           radius #expression model of periodic structure, radius or period
vdw_radius          default #radius cutoff for periodic structure
vdw_radius_unit     Bohr #unit of radius cutoff for periodic structure
vdw_cn_thr          40 #radius cutoff for cn
vdw_cn_thr_unit     Bohr #unit of cn_thr, Bohr or Angstrom
vdw_period          3 3 3 #periods of periodic structure

#Parameters (16.spectrum)
spectral_type       None #the type of the calculated spectrum
spectral_method     0 #0: tddft(linear response)
kernel_type         rpa #the kernel type: rpa, tdlda ...
eels_method         0 #0: hilbert_transform method; 1: standard method
absorption_method   0 #0: vasp's method  1: pwscf's method
system              bulk #the calculate system
eta                 0.05 #eta(Ry)
domega              0.01 #domega(Ry)
nomega              300 #nomega
ecut_chi            1 #the dimension of chi matrix
q_start             0.1   0.1   0.1  #the position of the first q point in direct coordinate
q_direction         1   0   0  #the q direction
nq                  1 #the total number of qpoints for calculation
out_epsilon         1 #output epsilon or not
out_chi             0 #output chi or not
out_chi0            0 #output chi0 or not
fermi_level         0 #the change of the fermi_level(Ry)
coulomb_cutoff      0 # turn on the coulomb_cutoff or not
kmesh_interpolation 0 #calculting <i,0|j,R>
qcar                0   0   0  #(unit: 2PI/lat0)
ocp                 0 #change occupation or not
ocp_n               0 #number of occupation
lcao_box            10   10   10  #the scale for searching the existence of the overlap <i,0|j,R>
 mulliken           0 # mulliken  charge or not
intrasmear          0 #Eta
shift               0 #shift
metalcalc           0 #metal or not
eps_degauss         0.01 #degauss in calculating epsilon0
noncolin            0 #using non-collinear-spin
lspinorb            0 #consider the spin-orbit interaction
starting_spin_angle 0 #starting_spin_angle

#Parameters (17.tddft)
tddft               0 #calculate tddft or not
td_dr2              1e-09 #threshold for electronic iteration of tddft
td_dt               0.02 #time of ion step
td_force_dt         0.02 #time of force change
val_elec_01         1 #val_elec_01
val_elec_02         1 #val_elec_02
val_elec_03         1 #val_elec_03
vext                0 #add extern potential or not
vext_dire           1 #extern potential direction

#Parameters (18.berry_wannier)
berry_phase         0 #calculate berry phase or not
gdir                3 #calculate the polarization in the direction of the lattice vector
towannier90         0 #use wannier90 code interface or not
nnkpfile            seedname.nnkp #the wannier90 code nnkp file name
wannier_spin        up #calculate spin in wannier90 code interface
