The ABINIT Users Mailing List ( CLOSED )

[Marc Torrent <marc.torrent@cea.fr>]

Quick answer, with some key ideas:

- you should verify your log derivatives and eventually change the 
reference energy (especially for d, f electrons).
- your high cut-off is a sign of a small pseudization radius ; are you 
sure of the rc=2. or 2.2 ? I think you should obtain reasonnable values 
for ecut with rc=2.4.

Marc Torrent


iloveabinit@gmail.com a écrit :
> Dear All,
>
> I generate the Gd atomicdata using atompaw code.
> The calculated lattice constants  of hcp Gd and GdN show 
> a very large errors (smaller than the experimental values by about 15%).
> The LDA and GGA show the similar results. Also the ecut needed is about 28 Ha 
> when the total energy difference is smaller than 1meV/atom. Is this ecut too 
> high ? I know the common ecut for PAW is about 15 Ha.
>
> The input file is attached below. The attached file uses rc=2.0, I also test 
> rc=2.2 and get the same result. I am appreciated for any useful advice!
>
> Bo Liu
>
> INPUTFILE
>
> Gd 64  #1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 (5s2 5p6 4f7 5d1 6s2) 
> LDA-PW scalarrelativistic loggrid 2001
> 6 5 5 4 0 
> 4 3 7
> 5 2 1
> 0 0 0
> c
> c
> c
> c    
> v    
> v
> c
> c
> c  
> v   
> c
> c   
> v
> v
> 3
> 2.0 2.0 2.0 2.0   #rc rpaw
> n
> y
> 2
> n
> y
> 3
> n
> y
> 5
> n
> Vanderbilt
> 4 0
> 2.0
> 2.0
> 2.0
> 2.0
> 2.0
> 2.0
> 2.0
> 2.0
> 0