[Wien] vacuum space in slab calculation
Griselda Garcia
griselda at bethe.fis.puc.cl
Sat Jul 19 23:47:29 CEST 2003
Hello!! Wien Users
I am trying to do Si(001) slab calculation using a slab with 11 layers
and a vacuum of 10, 15 and 20 angstrom and the potential at the center
of the vacumm is still to large.
10 A -> :VZERO:v0,v0c,v0x -1.25711 -0.60101 -0.65610 v5,v5c,v5x
0.33972 0.35066 -0.01093
15 A -> :VZERO:v0,v0c,v0x -1.10002 -0.44415 -0.65587 v5,v5c,v5x
0.48087 0.50787 -0.02700
20 A -> :VZERO:v0,v0c,v0x -1.19412 -0.53647 -0.65766 v5,v5c,v5x
0.40499 0.41492 -0.00993
Should I still increase the vacuum in the cell? is it normal such a
large value?
Could exist any other problem?
Thank you!! for your time and advise.
Griselda
Pontificia Universidad Catolica
Chile
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