INIWAV

INIWAV = 0 | 1 

Default: INIWAV

= 1

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

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• INIWAV=0

Take 'jellium orbitals', i.e., fill the wavefunction arrays with plane waves of lowest kinetic energy = lowest eigenvectors for a constant potential ('jellium').

Mind: 'jellium' calculations require a specific POTCAR, not included in the standard potential database.

• INIWAV=1

Fill wavefunction arrays with random numbers. Use whenever possible. This is definitely the safest fool-proof switch, and unless you really know that an other initialization works as well use INIWAV=1.

Mind: the INIWAV flag is only used for jobs that start from scratch (ISTART=0) and has no meaning otherwise.

Example Calculations using this Tag

Alpha-AlF3, Alpha-SiO2

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