INIWAV: Difference between revisions
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*{{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.}} | |||
{{sc|INIWAV|Examples|Examples that use this tag}} | {{sc|INIWAV|Examples|Examples that use this tag}} | ||
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[[Category:INCAR]][[Category:Electronic | [[Category:INCAR]][[Category:Electronic minimization]] | ||
Revision as of 11:54, 6 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. |