[Re:01] I've got un errer of msizmx

Posted on : July 05, 2015 (Sun) 11:58:32

by Hitoshi

Hello Ayoub,

As the program said, msizmx is too small for your calculation.
Please refer to the Table 2 in the manual.
ttp://kkr.phys.sci.osaka-u.ac.jp/pdf/akaikkr.pdf

There are 5 atoms in your input file: Ho (i=1), Ru (i=2), Ru (i=3), Si (i=4) and Si (i=5).
lmax=3 for Ho, lmax=2 for Ru and Si.

Therefore, the sigma should be expanded as follows
(3+1)^2 + (2+1)^2 + (2+1)^2 + (2+1)^2 + (2+1)^2 = 52

This means that the msizmx must be higher then 52.

Hitoshi