IALGO

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Revision as of 13:00, 31 January 2011 by Mmars (talk | contribs)

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
    • IALGO=6 conjugated gradient
    • IALGO=7 preconditioned steepest descent
    • IALGO=8 preconditioned conjugated gradient


Related Tags and Sections

LDIAG, LSUBROT


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