IALGO: Difference between revisions
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: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. | :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 | *{{TAG|IALGO}}=5-8: Conjugate gradient algorithms. | ||
: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. | :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 | |||
:{{TAG|IALGO}}=8 (VASP-releases older than VASP.4.5) is always fastest, {{TAG|IALGO}}=5-7 are only implemented for test purposes. | |||
:Please mind, that {{TAG|IALGO}}=8 is not supported as of VASP.4.5, since M. Teter, Corning and M. Payne hold a patent on this algorithm. | |||
*{{TAG|IALGO}}=38 | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 13:05, 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 algorithms.
- 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=8 (VASP-releases older than VASP.4.5) is always fastest, IALGO=5-7 are only implemented for test purposes.
- Please mind, that IALGO=8 is not supported as of VASP.4.5, since M. Teter, Corning and M. Payne hold a patent on this algorithm.
- IALGO=38