INIWAV: Difference between revisions
No edit summary |
No edit summary |
||
| Line 12: | Line 12: | ||
'''Mind''': the {{TAG|INIWAV}} flag is only used for jobs that start from scratch ({{TAG|ISTART}}=0) and has no meaning otherwise. | '''Mind''': the {{TAG|INIWAV}} flag is only used for jobs that start from scratch ({{TAG|ISTART}}=0) and has no meaning otherwise. | ||
== Example Calculations using this Tag == | |||
Alpha-AlF3, Alpha-SiO2 | |||
---- | ---- | ||
[[The_VASP_Manual|Contents]] | [[The_VASP_Manual|Contents]] | ||
[[Category:INCAR]] | [[Category:INCAR]] | ||
Revision as of 16:34, 21 February 2017
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 wavefunction 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.
- 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 INIWAV=1.
Mind: the INIWAV flag is only used for jobs that start from scratch (ISTART=0) and has no meaning otherwise.
Example Calculations using this Tag
Alpha-AlF3, Alpha-SiO2