The ABINIT Users Mailing List ( CLOSED )

[Stephen.Hocker@mpa.uni-stuttgart.de]

Dear all,

thanks a lot for all replies. Calculations with much higher ecuts are
running now.
Actually I'm not using the primitive unit cell. The cell contains 16 atoms
since 
I plan to do calculations with defects. As mentioned I have to do ionic
relaxation,
but first I wanted to find values for sufficient electronic relaxation.

tests/v4/test 79 ran successfully. I'll recheck my infile tomorrow. If I
can't find any error, 
I'll write again.

Best regards,
Stephen