Dear users,
I am running a simple 2-atomic non-magnetic (NM) bcc Cr system (see
below for the input file) with v.4.2.1 and I keep getting an error
message regarding a negative dr2:
from mix_rho : error # 1
negative dr2
This error occurs for values close to as well as away
Dear Dan,
I have seen this error in several cases particularly for transition metals
and
for basis and projector functions generated by our atompaw program. My
understanding
(based on a discussion with Stefano de Gironcoli) is that the program stops
when the
program detects a certain product of
