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KPOINTS mesh and number of k points

Posted: Wed Jul 31, 2013 9:17 pm
by dilnaazhikodan
Dear all,

I was doing the KPOINT convergence for bulk copper.When i increse the K mesh from 20 20 20 to 25 25 25, the no of irreducible k ponits decreses from 770 to 455.Normally it should increase.right???The INCAR i uesd is the following
ISTART=0
ISPIN=1
ICHARGE=2
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
PREC=Normal
GGA=91
VOSKOWN=1
ISMEAR =2
SIGMA = 0.05
IBRION=2
NSW=100
POTIM=0.2
ISIF=2

KPOINTS mesh and number of k points

Posted: Fri Aug 02, 2013 2:29 pm
by admin
probably one of the meshes was centered ON Gamma and the other one
AROUND Gamma, please have a look at the OUTCAR file or at IBZKPT

KPOINTS mesh and number of k points

Posted: Sun Aug 04, 2013 9:26 am
by dilnaazhikodan
Thanku for the reply.I checked the IBZKPT file.For 20 20 20 mesh the starting line in the IBZKPT file is
0.025 0,025 0.025 96
For the 25 25 25 meshes it is
0.000 0.000 0.000 1