The ABINIT Users Mailing List ( CLOSED )

[Steven Homolya <steven.homolya@spme.monash.edu.au>]

myid520@hotmail.com wrote:
> default iscf is 5 which runs fast but not always reliable.
> on the contrary, iscf=3 is safe but slow to converge.

Thank you to Zhenhua Zeng for agreeing with my multiple posts on this issue. 
The latest variable description still says the opposite:

"The preferred option is 5, which is quite robust. The value 3 can be faster, 
but sometimes the SCF iterations will not converge with iscf=3 !"

This is incorrect! An update of the documentation is long overdue.

The proper description of the variable iscf is important, and has been 
overlooked for too long. I suggest changing the above quote from varbas.html 
to the following or similar:

"The default option is 5, which is a good compromise between speed and 
reliability. The value 3 is safer but slower."

S.H.