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
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dilnaazhikodan
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KPOINTS mesh and number of k points
Last edited by dilnaazhikodan on Wed Jul 31, 2013 9:17 pm, edited 1 time in total.
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admin
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KPOINTS mesh and number of k points
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
AROUND Gamma, please have a look at the OUTCAR file or at IBZKPT
Last edited by admin on Fri Aug 02, 2013 2:29 pm, edited 1 time in total.
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dilnaazhikodan
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KPOINTS mesh and number of k points
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
0.025 0,025 0.025 96
For the 25 25 25 meshes it is
0.000 0.000 0.000 1
Last edited by dilnaazhikodan on Sun Aug 04, 2013 9:26 am, edited 1 time in total.