INIWAV: Difference between revisions
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{{DEF|INIWAV|1|}} | {{DEF|INIWAV|1|}} | ||
Description: | Description: Specifies how to set up the initial orbitals in case {{TAG|ISTART}}=0. | ||
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*{{TAG|INIWAV}}=0 | *{{TAG|INIWAV}}=0 | ||
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{{NB|mind|The {{TAG|INIWAV}} tag is only used for jobs that start from scratch ({{TAG|ISTART}}{{=}}0) and has no meaning otherwise.}} | {{NB|mind|The {{TAG|INIWAV}} tag is only used for jobs that start from scratch ({{TAG|ISTART}}{{=}}0) and has no meaning otherwise.}} | ||
{{ | == Related tags and sections == | ||
{{TAG|ISTART}} | |||
[[Category:INCAR]][[Category:Electronic minimization]] | [[Category:INCAR tag]][[Category:Electronic minimization]] | ||
Latest revision as of 13:54, 17 October 2024
INIWAV = 0 | 1
| Default: INIWAV | = 1 |
Description: 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. |