The ABINIT Users Mailing List ( CLOSED )

[Enrico <enrico.avenati@yahoo.com>]

Hi, i'm trying to do some studies on Dy, and CuDy compounds, unfortunetly i
can't get good convergence in the ecut cycle. I'm unsing HGH psuedo, LDA ixc=1
Here there are the result for the Dy (hP2) 


ecut    energies                 DeltaH 
60      -280,54963299   -15,7738091
80      -283,84757625   -3,2979433
100     -284,24311097   -0,3955347
120     -284,29092258   -0,0478116
140     -284,29218679   -0,0012642
160     -284,29407167   -0,0018849
180     -284,29541506   -0,0013434
200     -284,29504158   3,7348E-4
220     -284,28639706   0,0086445
240     -284,28950882   -0,0031118
260     -284,29244033   -0,0029315



I do have similar result s for almost any compound i tried! I can't reach
convergence. I'm wondering if it could be due to the pseudopotential.
Those result are from abinit 5.5.3 but i add similar problem with 5.3.4 and
5.4.4.

I hope you can help.
Thank you