[Wien] the total energy of N2

[xn22 at drexel.edu]

Did you check the real RKM in *scf? I also asked for RKM=7 in *in1 file. But it
trucates to 3.66 in *scf by wien. How big is the box size? and where did you put
N2? Could you send your *struct file to me? I assumed you also use GGA(pw91)? Thanks.

Xiliang

----- Original Message -----
From: george bush <originw2000 at yahoo.com>
Date: Monday, November 24, 2003 2:48 pm
Subject: Re: [Wien] the total energy of N2

> RKM=7, bondlength = 1.1 (A).
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