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Dimensioning parameters

The following parameters (collected in file param.inc_r or param.inc_c) are used:

HB   Hierarchical blocking factor for the modified LAPACK matrix routines. HB should be optimized for your hardware (machine type and cache size). (Recommended: HB=32 for most cache based workstations, HB=255 on NEC-SX4 vector computer). HB=1 leads to use of the ``conventional'' matrix diagonalization routines (might still be the fastest when no optimized BLAS routines are available).
KMAX1   the highest h,k,l Fourier components of the potential
KMAX2  
KMAX3 
LMAX   highest l+1 in basis function inside sphere (consistent with input in case.in1)
LMMX   number of LM terms in potential (should be at least NCOM-1)
LOMAX   highest l for local orbital basis (consistent with input in case.in1)
NATO   number of inequivalent atoms
NDIF   total number of atoms per unit cell
NGAU   number of Gaunt coefficients for the non-spherical contributions to the matrix elements
NKPT   total number of k-points in irreducible wedge of Brillouin zone
NMAT   size of matrix (defines size of program!)
NMATIT   should be the same as NMAT, when using ``iterative diagonalization''. For ``full diagonalization'' memory size can be reduced by setting NMATIT=1
NRAD   number of radial mesh points
NSLMAX   highest l+1 in basis functions for non-muffin-tin matrix elements (consistent with input in case.in1)
NSYM   order of point group
NUME   maximum number of energy eigenvalues per k-point
NUMEIT   should be the same as NUME, when using ``iterative diagonalization''. For ``full diagonalization'' memory size can be reduced by setting NUMEIT=1
NVEC1  defines the largest triple of integers which define reciprocal
NVEC2  K-vectors when multiplied with the reciprocal Bravais matrix
NVEC3 
NWAV   max. number of Fourier coefficients of nonspherical potential


next up previous contents
Next: Input Up: LAPW1 (generates eigenvalues and Previous: Execution

2000-04-11