[Re:02] How to increase the maximum number of atoms ?

Posted on : November 16, 2016 (Wed) 23:26:13

by Andrei Baranovskiy

Dear KKR Administrator,
Thank you very much for your answer.
The list of parameter are presented below.

parameter
& (natmmx=13, ncmpmx=6, msizmx=96, mxlmx=4, nk1x=1550, nk3x=300,
& msex=201, ngmx=15, nrpmx=650, ngpmx=650, npmx=350, msr=400)
c
c--- the following part is used for all cases.
parameter
& (lengx=msex, ndmx=natmmx*(natmmx-1)+1, mxlfac=5-mxlmx,
& lastmx=2900d0/3d0**mxlfac, ntypmx=ncmpmx, nkmx=nk1x+nk3x)