2D Calculation with Tetrahydron Bloechl Correction

Message

Greekman · #1 Post by **Greekman** » 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

#2 Post by **admin** » Thu Aug 30, 2007 7:35 am

please read the manual and check the electronic structure of your system: if the alloys are metallic, it is not appropriate to use the Tetrahedron method with BlÃ¶chl's corrections. It must be used to get accurate DOSs for the converged geometry only

Greekman · #3 Post by **Greekman** » Thu Aug 30, 2007 8:35 am

but that's what i wrote
i FIRST relaxed the ions with ISMEAR 1 and got a good convergency
now as SECOND step i want to recalculate with the converged geometry (relaxed ions) again the Energy with the TETRAHEDRON method witch BlÃ¶chl as a static calc...
and it is not converging..