Are CHARGE=2 and INIWAV=1 contradictory in the VASP setting?
Posted: Sat Dec 11, 2021 4:41 am
When initializing the charge density in VASP, I set the parameters as follows:
-----------------------------------------------------------------------------------------------------
Startparameter for this run:
ISTART =0 #job :0-new 1-continue 2-samecut charge:0-initial
ICHARG =2 #charge:0-initial orbitals 1-from CHGCAR 2-ISTART=0
INIWAV =1 #0-lowe 1-random: only ISTART=0 use! default-1
-----------------------------------------------------------------------------------------------------
As shown on the wiki page of [ICHARG][1] and [INIWAV][2],
ICHARG=2 #Take superposition of atomic charge densities
INIWAV=1 #Fill wavefunction arrays with random numbers.
`ICHARG=2` looks like it tells VASP to store the atomic charge density from POTCAR files, and add them together to form the initial charge density.
`INIWAV=1` seems to assume the wavefunctions in the unit cell are plane waves, and sets random occupation numbers for each wavefunction.
Aren't these two options contradictory?
[1]: https://www.vasp.at/wiki/index.php/ICHARG
[2]: https://www.vasp.at/wiki/index.php/INIWAV
-----------------------------------------------------------------------------------------------------
Startparameter for this run:
ISTART =0 #job :0-new 1-continue 2-samecut charge:0-initial
ICHARG =2 #charge:0-initial orbitals 1-from CHGCAR 2-ISTART=0
INIWAV =1 #0-lowe 1-random: only ISTART=0 use! default-1
-----------------------------------------------------------------------------------------------------
As shown on the wiki page of [ICHARG][1] and [INIWAV][2],
ICHARG=2 #Take superposition of atomic charge densities
INIWAV=1 #Fill wavefunction arrays with random numbers.
`ICHARG=2` looks like it tells VASP to store the atomic charge density from POTCAR files, and add them together to form the initial charge density.
`INIWAV=1` seems to assume the wavefunctions in the unit cell are plane waves, and sets random occupation numbers for each wavefunction.
Aren't these two options contradictory?
[1]: https://www.vasp.at/wiki/index.php/ICHARG
[2]: https://www.vasp.at/wiki/index.php/INIWAV