2D Calculation with Tetrahydron Bloechl Correction
Posted: Wed Aug 29, 2007 1:34 pm
Hello,
i am trying to converge some 2D binary Alloy Structures with ISMEAR -5,
Tetrahedron method with Bloechl Correction.
The Problem is that i have no convergency, despite of changing the Mixing-tags.
(i have btw 1 and 15 KPOINTS in each direction)
With the same structure and ISMEAR 1 i get good convergency, but
after relaxing the ions i wanted to recalculate the electronic steps with ISMEAR -5
to get a better result...
what can i try to change ?
thx
i am trying to converge some 2D binary Alloy Structures with ISMEAR -5,
Tetrahedron method with Bloechl Correction.
The Problem is that i have no convergency, despite of changing the Mixing-tags.
(i have btw 1 and 15 KPOINTS in each direction)
With the same structure and ISMEAR 1 i get good convergency, but
after relaxing the ions i wanted to recalculate the electronic steps with ISMEAR -5
to get a better result...
what can i try to change ?
thx