The ABINIT Users Mailing List ( CLOSED )

[myid520@sohu.com]

Hi, every one,
  I’m a new user of Abinit and DFT calculations. I have some trouble when I 
calculate the surface energies of metals using Abinit software, according to 
the fourth tutorial lesson. It is found that the relaxed surface energy can’t 
converge with increasing the metal atom layers and vacuum layers. The ways I 
used are listed as following: basing on t47.in, I increase aluminum layer at 
fixed vacuum layer .when I increase aluminum layers from 3 to 7 ,keeping 4 
vacuum layers ,the surface energy are: 0.5133 ev,0.5109 ev,0.4776 ev,0.4553 
ev and 0.4453 ev ,Which minish continually and don't converge. keeping 5 
vacuum layer ,the surface energy are  0.5134ev,0.5111ev,0.4785ev,0.4544ev and 
0.4474ev
,which don't converge too. increasing vacuum layers continually ,the surface 
energys have the same trend and don’t converge too.
    I don’t know what’s wrong with the calculations. I hope someone could 
help me.