IALGO
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