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Next: 9.1.3 Single bandsteepest Up: 9.1 Algorithms used in Previous: 9.1.1 Preconditioning

9.1.2 Simple Davidson-block iteration scheme

 

The preconditioned residual vector is calculated for each band resulting in a 2*NBANDS basis-set

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Within this subspace the NBANDS lowest eigenfunctions are calculated solving the eigenvalue problem

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The NBANDS lowest eigenfunctions are used in the next step.



MASTER USER VASP
Mon Mar 29 10:38:29 MEST 1999