inversion symmetry of k-points

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neo
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Joined: Thu Apr 01, 2010 6:13 am

inversion symmetry of k-points

#1 Post by neo » Sat Sep 25, 2010 5:28 pm

hi

i am doing a calculation which includes spin-orbit coupling. I included the tag LSORBIT in the INCAR file. when i run the job i get following error message

####################################
Full k-point grid generated
Inversion symmetry is not applied
#####################################

what this means
if somebody know then please help
Last edited by neo on Sat Sep 25, 2010 5:28 pm, edited 1 time in total.

sharma
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inversion symmetry of k-points

#2 Post by sharma » Tue Jan 11, 2011 3:32 am

I am also having same problem. Please administrator give the direction how to calculate the relativistic calculation. I read all the posted comments and manual but did not get it.
my POSCAR is
Pt3Ni
3.883200000000000
1.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 1.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 1.0000000000000
3 1
Direct

0.5000000000000 0.5000000000000 0.0000000000000
0.5000000000000 0.0000000000000 0.5000000000000
0.0000000000000 0.5000000000000 0.5000000000000
0.0000000000000 0.0000000000000 0.0000000000000

INCAR
SYSTEM = Pt3Ni
ISTART = 0
ICHARG = 11
LORBIT = 11
MAGMOM = 0 0 0 0 0 0 0 0 0 0 0 1
SAXIS = 0 0 1
NSW = 0
IBRION = 1
ISIF = 2
ISPIN = 2
LSORBIT = .True.
LMAXMIX = 4
XML_INCAR_V = 2*26
LNONCOLLINEAR = .True.

KPOINTS
K-Points
0
Monkhorst Pack
8 8 8
0 0 0


RESULTS is
Full k-point grid generated |
| Inversion symmetry is not applied |
| |
-----------------------------------------------------------------------------

WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 1
reading WAVECAR
charge-density read from file: Pt3Ni
magnetization density read from file 1
entering main loop

<span class='smallblacktext'>[ Edited Tue Jan 11 2011, 04:38AM ]</span>
Last edited by sharma on Tue Jan 11, 2011 3:32 am, edited 1 time in total.

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