INIWAV

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INIWAV = 0 | 1 

Default: INIWAV = 1

Description: Specifies how to set up the initial orbitals in case ISTART=0.


Take 'jellium orbitals', i.e., fill the Kohn-Sham–orbital arrays with plane waves of lowest kinetic energy = lowest eigenvectors for a constant potential ('jellium').
Important: 'jellium' calculations require a specific POTCAR file, not included in the standard potential database.
Fill the Kohn-Sham–orbital arrays with random numbers. It is definitely the safest fool-proof switch.
Tip: Use INIWAV=1 whenever possible.
Mind: The INIWAV tag is only used for jobs that start from scratch (ISTART=0) and has no meaning otherwise.

Related tags and sections

ISTART