INIWAV: Difference between revisions
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[[Category:INCAR]][[Category:Electronic minimization]] | [[Category:INCAR tag]][[Category:Electronic minimization]] | ||
Revision as of 14:23, 8 April 2022
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. |