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. | ||
---- | ---- | ||
*{{TAG|INIWAV}}=0 | *{{TAG|INIWAV}}=0 | ||
:Take 'jellium orbitals', i.e., fill the | :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'). | ||
{{NB|important| 'jellium' calculations require a specific {{FILE|POTCAR}} file, not included in the standard potential database.|:}} | |||
*{{TAG|INIWAV}}=1 | *{{TAG|INIWAV}}=1 | ||
:Fill | :Fill the Kohn-Sham–orbital arrays with random numbers. It is definitely the safest fool-proof switch. | ||
{{NB|tip|Use {{TAG|INIWAV}}{{=}}1 whenever possible.|:}} | |||
{{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 tag]][[Category:Electronic minimization]] | |||
[[ | |||
[[Category: | |||
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. |