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2D Calculation with Tetrahydron Bloechl Correction

Posted: Wed Aug 29, 2007 1:34 pm
by Greekman
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

2D Calculation with Tetrahydron Bloechl Correction

Posted: Thu Aug 30, 2007 7:35 am
by admin
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 Blöchl's corrections. It must be used to get accurate DOSs for the converged geometry only

2D Calculation with Tetrahydron Bloechl Correction

Posted: Thu Aug 30, 2007 8:35 am
by Greekman
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 Blöchl as a static calc...
and it is not converging..