Initializing SCF
Good initializing would abate the number of iteration steps in SCF. Charge density should be initialed for constructing the initial hamiltonian operator.
In PW basis, wavefunction should be initialized for iterate diagonalization method. In LCAO basis, wavefunction can be read to calculate initial charge density. The wavefunction itself does not have to be initialized. When When Charge Density
init_chg
is used for choosing the method of charge density initialization.atomic
: initial charge density by atomic charge density from pseudopotential file under keyword PP_RHOATOM
file
: initial charge density from files produced by previous calculations with out_chg 1
.auto
: Abacus first attempts to read the density from a file; if not found, it defaults to using atomic density.Wave function
init_wfc
is used for choosing the method of wavefunction coefficient initialization.basis_type=pw
, setting of random
and atomic
are supported. Atomic wave function is read from pseudopotential file under keyword PP_PSWFC
, if setting is atomic
and number of band of atomic wavefunction less than nbands
in INPUT file, the extra bands will be initialed by random.basis_type=lcao
, we further support reading of initial wavefunction by setting init_wfc
to file
. In LCAO code, wave function is used to initialize density matrix and real-space charge density. For such purpose, a file containing wavefunction must be prepared. Such files can be generated from previous calculations with out_wfc_lcao 1
.