Are CHARGE=2 and INIWAV=1 contradictory in the VASP setting?

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Alford
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Joined: Sat Jun 19, 2021 2:15 pm

Are CHARGE=2 and INIWAV=1 contradictory in the VASP setting?

Post by Alford »

When initializing the charge density in VASP, I set the parameters as follows:
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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
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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
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