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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