I am doing convegency test with energy vs. KPOINT plotting for TiO2. I am getting two warning messages in outout files during iteration
" WARNING: DENTET: can't reach specified precision".
"RMIX: very serious problems"
I don't know how do I solve these. Please help me regarding this.
My INCAR file is
Titanium di oxide
PREC=normal
ICHARG = 2
ISIF = 4
POTIM = 0.1
NSW = 100
IBRION = 2
ENCUT =400
#ENAUG =605.392
ISMEAR = -5
LREAL =.TRUE.
LWAVE=.FALSE.
LCHARG=.FALSE.
Kpoints are 2x2x2, 3x3x3, 4x4x4, 5x5x5, 6x6x6
Ati
<span class='smallblacktext'>[ Edited ]</span>
Runtime warning message
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atreyee
Runtime warning message
Last edited by atreyee on Fri Feb 10, 2006 6:56 am, edited 1 time in total.
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Runtime warning message
for the tetrahedron method, the Gamma point HAS to be included in the k-mesh, to make sure that it is please use odd k-meshes.
Last edited by admin on Fri Feb 10, 2006 4:14 pm, edited 1 time in total.