[Wien] supercell does not converge

Chandrika rcais at cal3.vsnl.net.in
Sat Jan 6 06:03:01 CET 2007


Hello Wien users,
A supercell of Al (2x2x2) with vacuum slab (4 Ang) does not converge (GGA No 13). Input parameters are FCC (SG 225), RMT= 2.25, kmax = 3.1, k points = 2 and 10, convergence criteria= default.
The unit cell itself converges. The problem is only with the supercell.
What parameters should be varied to make the scf converge?
Your help will be appreciated.
Thank you,
Chandrika
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