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KPOINTS_FULL not properly initialised

https://p.vasp.at/viewtopic.php?t=9211

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KPOINTS_FULL not properly initialised

Posted: Fri Apr 08, 2011 9:05 am
by tomic
I am using vasp.5.2.11 and I want to turn off charge symmetrization but keep forces and stress tensor symmetrized so I use ISYM=3 setting. This setting causes VASP to crash with the following error:

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internal error in CHECK_FULL_KPOINTS: KPOINTS_FULL not properly initialised
This is the INCAR file I've used

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INCAR created by Atomic Simulation Environment
 AMIX_MAG = 0.800000
 BMIX = 0.000100
 SIGMA = 0.100000
 ENCUT = 300.000000
 AMIX = 0.200000
 BMIX_MAG = 0.000100
 EDIFF = 1.00e-04
 PREC = Normal
 ALGO = Normal
 ISYM = 3
 NSIM = 1
 LORBIT = 11
 NPAR = 1
 LCHARG = .FALSE.
 LPLANE = .TRUE.
 LWAVE = .TRUE.
 LREAL = Auto
 ISPIN = 2
 MAGMOM = 12*0.0000 1*1.0000 1*-1.0000 1*1.0000 1*-1.0000 1*1.0000 1*-1.0000 1*1.0000 1*-1.0000 
And this is the KPOINTS file

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KPOINTS created by Atomic Simulation Environemnt
0
Monkhorst-Pack
4 4 4 
I have also tried using 4x4x2 mesh but exactly same thing happened. Here's the VASP's output

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 running on    1 nodes
 distr:  one band on    1 nodes,    1 groups
 vasp.5.2.11 25Nov10 complex 
 POSCAR found :  3 types and      20 ions
 LDA part: xc-table for Pade appr. of Perdew
 POSCAR, INCAR and KPOINTS ok, starting setup
 WARNING: small aliasing (wrap around) errors must be expected
 FFT: planning ...(           1 )
 WAVECAR not read
 WARNING: random wavefunctions but no delay for mixing, default for NELMDL
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.111559621569E+04    0.11156E+04   -0.39855E+04  2752   0.105E+03
DAV:   2     0.769700398269E+02   -0.10386E+04   -0.10096E+04  2806   0.358E+02
DAV:   3    -0.112509392034E+03   -0.18948E+03   -0.17786E+03  4116   0.144E+02
DAV:   4    -0.132352661541E+03   -0.19843E+02   -0.18775E+02  4242   0.509E+01
 internal error in CHECK_FULL_KPOINTS: KPOINTS_FULL not properly initialised
DAV:   5    -0.133917204286E+03   -0.15645E+01   -0.14420E+01  4780   0.132E+01Traceback (most recent call last):
Any help would be higly appreciated.

Re: KPOINTS_FULL not properly initialised

Posted: Tue Sep 10, 2024 2:11 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP

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