[Re:01] problem of natmmx

Posted on : April 29, 2016 (Fri) 18:50:34

by Administrator

You also have to increase msizmx in specx. For example if you take into account up to f-scattering for all 8 atoms, msizmx=128, i.e. mxlmx**2*natmx, is the minimum size you need:
parameter
& (natmmx=8, ncmpmx=72, msizmx=128, mxlmx=4, nk1x=550, nk3x=300,
& msex=201, ngmx=15, nrpmx=650, ngpmx=650, npmx=350, msr=400)

On the other hand, if you need only up to d-scattering, msizmx=72 would be enough.