[Wien] Rmt in binary AIN

[Stefaan Cottenier]

>I am studing the binary AlN. I have chosen the Rmt for
>N equal 1.4 and for Al 2.1.
>during the initialization calulation  I found this
>warning in the file *.outputst 
>for good atomic total energies you should probably
>change the radial mesh( reduce NRAD or increase R0),
>or increase parameters NTP and NTP00
>can any body help me 
>  
>
You can probably neglect that warning, but you MUST read the FAQ on 
choosing Rmt's. Your values are absolutely bad and will not lead to a 
reliable calculations.

http://www.wien2k.at/reg_user/faq/rmt.html

Stefaan


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm