KPOINTS_FULL not properly initialised
Posted: Fri Apr 08, 2011 9:05 am
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:
This is the INCAR file I've used
And this is the KPOINTS file
I have also tried using 4x4x2 mesh but exactly same thing happened. Here's the VASP's output
Any help would be higly appreciated.
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internal error in CHECK_FULL_KPOINTS: KPOINTS_FULL not properly initialised
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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*-1.0000Â
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KPOINTS created by Atomic Simulation Environemnt
0
Monkhorst-Pack
4Â 4Â 4Â
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 running on    1 nodes
 distr:  one band on    1 nodes,    1 groups
 vasp.5.2.11 25Nov10 complexÂ
 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:Â Â Â 1Â Â Â Â Â 0.111559621569E+04Â Â Â Â 0.11156E+04Â Â Â -0.39855E+04Â Â 2752Â Â Â 0.105E+03
DAV:Â Â Â 2Â Â Â Â Â 0.769700398269E+02Â Â Â -0.10386E+04Â Â Â -0.10096E+04Â Â 2806Â Â Â 0.358E+02
DAV:Â Â Â 3Â Â Â Â -0.112509392034E+03Â Â Â -0.18948E+03Â Â Â -0.17786E+03Â Â 4116Â Â Â 0.144E+02
DAV:Â Â Â 4Â Â Â Â -0.132352661541E+03Â Â Â -0.19843E+02Â Â Â -0.18775E+02Â Â 4242Â Â Â 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):