ISTART: Difference between revisions
No edit summary |
No edit summary |
||
| Line 5: | Line 5: | ||
---- | ---- | ||
*{{TAG|ISTART}}=0 | *{{TAG|ISTART}}=0 | ||
:Start job: "begin from scratch". Initialize the orbitals according to the flag {{TAG|INIWAV}}. | |||
*{{TAG|ISTART}}=1 | *{{TAG|ISTART}}=1 | ||
:Continuation job: "restart with constant energy cut-off". Orbitals are read from the {{FILE|WAVECAR}} file (usage is restricted in the parallel version). | |||
:The set of plane waves will be redefined and re-padded according to the new cell size/shape ({{FILE|POSCAR}}) and the new plane wave cut-off ({{FILE|INCAR}}). | |||
:These values might differ from the old values, that are stored in the {{FILE|WAVECAR}} file. | |||
:If the {{FILE|WAVECAR}} file is missing or if the {{FILE|WAVECAR}} file contains an inappropriate number of bands and/or k-points the flag {{TAG|ISTART}} will be set to 0 (see above). | |||
*{{TAG|ISTART}}=2 | *{{TAG|ISTART}}=2 | ||
*{{TAG|ISTART}}=3 | *{{TAG|ISTART}}=3 | ||
Revision as of 16:09, 28 January 2011
ISTART = 0 | 1 | 2 | 3
| Default: ISTART | = 1 | if WAVECAR exists |
| = 0 | else |
Description: ISTART determines whether or not to read the WAVECAR file.
- ISTART=0
- Start job: "begin from scratch". Initialize the orbitals according to the flag INIWAV.
- ISTART=1
- Continuation job: "restart with constant energy cut-off". Orbitals are read from the WAVECAR file (usage is restricted in the parallel version).
- The set of plane waves will be redefined and re-padded according to the new cell size/shape (POSCAR) and the new plane wave cut-off (INCAR).
- These values might differ from the old values, that are stored in the WAVECAR file.
- If the WAVECAR file is missing or if the WAVECAR file contains an inappropriate number of bands and/or k-points the flag ISTART will be set to 0 (see above).