INIWAV

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INIWAV = 0 | 1

Default: INIWAV

= 1

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

INIWAV=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.

INIWAV=1

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.

Examples that use this tag