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Global dimensioning parameters

In this chapter we describe only the most important parameters which are used in more than one program and must probably be changed if your unit cell increases.

All other parameters for a specific program can be found in chapter ``dimensioning parameters`` of the respective section in chapter 6.

We recommend to use siteconfig_lapw for redimensioning and recompilation. In order to work properly, the parameter XXXX in the respective param.inc files must obey the following syntax:

      PARAMETER(XXXX= ....)

Note: between ``(``, XXXX and ``='' there must be no space.

siteconfig_lapw lists the following parameters (the value of these parameters is taken from the file SRC_lapw1/param.inc_(r|c)):

      PARAMETER          (KMAX1=   42)
      PARAMETER          (KMAX2=   42)
      PARAMETER          (KMAX3=   62)
      PARAMETER          (NATO=     8)
      PARAMETER          (NDIF=    24)
      PARAMETER          (NKPT=  2000)
      PARAMETER          (NMAT=  2200)
      PARAMETER          (NMATIT=2200)
      PARAMETER          (NUME=   300)
      PARAMETER          (NUMEIT= 300)
      PARAMETER          (NWAV= 20000)
Note: You can use siteconfig_lapw also to change parameters which are not listed above!

These parameters have the following meaning:

KMAX1   the highest h,k,l Fourier components of the density/potential
KMAX2  
KMAX3  
NATO   number of inequivalent atoms (greater/equal to the value in case.struc)
NDIF   total number of atoms per unit cell (counts all atomic positions in case.struct)
NKPT   max. number of k-points in irreducible wedge of Brillouin zone (consistent with the k-mesh generated by KGEN or used in LAPW1)
NMAT   size of matrix (defines size of program, consistent with RKmax in case.in1)
NMATIT   for iterative diagonalization, same as NMAT, requires additional memory. (It can be set to 1 if iterative diagonalization is not needed and memory is limited)
NUME   maximum number of energy eigenvalues per k-point
NUMEIT   for iterative diagonalization, same as NUME (see comments for NMATIT)
NWAV   number of stars in Fourier series of the density and potential


next up previous contents
Next: Installation and Configuration of Up: Installation of Previous: Performance and special considerations

2000-04-11