INIWAV: Difference between revisions
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Revision as of 17:06, 28 January 2011
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 start jobs (ISTART=0) and has no meaning otherwise.