[Re:01] Changing natmmx

Posted on : April 01, 2017 (Sat) 09:50:58

by Administrator

Dear Karima,

if ncmpmx, msizmx are big enough, it is not necessary to change these parameters. If not the case, you should check whether these values suitably correspond to the natmmx. You can easily check the ncmpmx, which is the maximum number of component atoms. Be careful about msizmx: msizmx should be larger than the sum of (lmax(i)+1)**2 (where i=1,,,natm). Here, lmax(i) is l+1 of atom i, where l is the maximum angular momentum of scattering t-matrix. For example, if up to d-scattering (l=2) be taken into account, lmxtyp(i)=3. The program will automatically stop if this condition is not satisfied.

Best regards,

KKR Administrator