INIWAV: Difference between revisions

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*{{TAG|INIWAV}}=0
*{{TAG|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').  
: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').  
:'''Mind''': 'jellium' calculations require a specific POTCAR, not included in the standard potential database.
{{NB|important| 'jellium' calculations require a specific {{FILE|POTCAR}} file, not included in the standard potential database.|:}}


*{{TAG|INIWAV}}=1
*{{TAG|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 {{TAG|INIWAV}}=1.
: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.|:}}
'''Mind''': the {{TAG|INIWAV}} flag 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.}}


{{sc|INIWAV|Examples|Examples that use this tag}}
{{sc|INIWAV|Examples|Examples that use this tag}}
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[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Electronic Minimization Methods]]
[[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.


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.
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.

Examples that use this tag