IALGO: Difference between revisions
(Created page with '{{TAGDEF|IALGO|8 {{!}} 38 {{!}} 48}} {{DEF|IALGO|8|for VASP.4.4 and older|38|else (if {{TAG|ALGO}} is not set)}} Description: ---- == Related Tags and Sections == ---- [[The_…') |
No edit summary |
||
| Line 1: | Line 1: | ||
{{TAGDEF|IALGO|8 {{!}} 38 {{!}} 48}} | {{TAGDEF|IALGO|-1 {{!}} 2-4 {{!}} 5-8 {{!}} 15-18 {{!}} 28 {{!}} 38 {{!}} 44-48 {{!}} 53-58}} | ||
{{DEF|IALGO|8|for VASP.4.4 and older|38|else (if {{TAG|ALGO}} is not set)}} | {{DEF|IALGO|8|for VASP.4.4 and older|38|else (if {{TAG|ALGO}} is not set)}} | ||
Description: | Description: {{TAG|IALGO}} selects the algorithm used to optimize the orbitals. | ||
---- | ---- | ||
'''Mind''': We strongly urge the users to select the algorithms via {{TAG|ALGO}}. Algorithms other than those available via {{TAG|ALGO}} are subject to instabilities. | |||
*{{TAG|IALGO}}=-1: Performance test. | |||
:VASP does not perform an actual calculation, only some important parts of the program will be executed and the timing for each part is printed out at the end. | |||
*{{TAG|IALGO}}=5-8: Conjugate gradient algorithm. | |||
:Optimize each band iteratively using a conjugate gradient algorithm. Subspace-diagonalization before conjugate gradient algorithm. The conjugate gradient algorithm is used to optimize the eigenvalue of each band.**{{TAG|IALGO}}=5 steepest descent | |||
**{{TAG|IALGO}}=6 conjugated gradient | |||
**{{TAG|IALGO}}=7 preconditioned steepest descent | |||
**{{TAG|IALGO}}=8 preconditioned conjugated gradient | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|LDIAG}}, | |||
{{TAG|LSUBROT}} | |||
---- | ---- | ||
Revision as of 13:00, 31 January 2011
IALGO = -1 | 2-4 | 5-8 | 15-18 | 28 | 38 | 44-48 | 53-58
| Default: IALGO | = 8 | for VASP.4.4 and older |
| = 38 | else (if ALGO is not set) |
Description: IALGO selects the algorithm used to optimize the orbitals.
Mind: We strongly urge the users to select the algorithms via ALGO. Algorithms other than those available via ALGO are subject to instabilities.
- IALGO=-1: Performance test.
- VASP does not perform an actual calculation, only some important parts of the program will be executed and the timing for each part is printed out at the end.
- IALGO=5-8: Conjugate gradient algorithm.
- Optimize each band iteratively using a conjugate gradient algorithm. Subspace-diagonalization before conjugate gradient algorithm. The conjugate gradient algorithm is used to optimize the eigenvalue of each band.**IALGO=5 steepest descent