Errors generated in Running VASP

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Errors generated in Running VASP

Postby rahulsn » Mon Jan 11, 2016 12:29 am

Hello Everyone,

I am having problems running VASP successfully on a HPC machine. VASP is running successfully for few examples on 1 node (16 processors). The problem is :

1) It is not running on more than 1 node.
2) Except for few problems, now it is giving the following error :

POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
LAPACK: Routine ZPOTRF failed! 2 1 1
LAPACK: Routine ZPOTRF failed! 2 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 2 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 2 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 2 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 2 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 2 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 2 1 1
LAPACK: Routine ZPOTRF failed!

I have attached the system, I am trying to run on VASP. The version of VASP installed is 5.4.

Please have a look at the problem.

Thanks for the help.

Rahul

Following are the input files attached :


INCAR

SYSTEM = Pd: fcc

# Electronic minimisation
ENCUT = 200.00 eV ! energy cut-off for the calculation (optional)

# DOS related values
ISMEAR =-5 ! tetrahedron method with Bloechel corrections
LREAL = Auto

KPOINTS

Automatic mesh
0 ! number of k-points = 0 ->automatic generation scheme
Gamma ! generate a Gamma centered grid
4 4 4 ! subdivisions N_1, N_2 and N_3 along recipr. l. vectors
0. 0. 0. ! optional shift of the mesh (s_1, s_2, s_3)

POSCAR

perovskite-normal_cell
1.0
6.5450 0.0 0.0
0.0 6.54500 0.0
0.0 0.0 6.488
C N H Pb I
1 1 6 8 12
Cartesian
2.94400 3.00600 3.28000
3.98000 3.97500 2.84400
2.34800 3.44500 4.05300
3.41800 2.12200 3.65300
2.32000 2.75300 2.44900
4.57500 4.21600 3.63700
3.52900 4.81800 2.48900
5.02900 3.11000 2.35200
6.54500 6.54500 6.48800
0.00000 0.00000 0.00000
0.00000 6.54500 0.00000
6.54500 0.00000 0.00000
0.00000 6.54500 6.48800
0.00000 0.00000 6.48800
6.54500 6.54500 0.00000
6.54500 0.00000 6.48800
0.00000 3.27200 0.00000
3.27200 0.00000 0.00000
0.00000 6.54500 3.24400
0.00000 3.27200 6.48800
0.00000 0.00000 3.24400
3.27300 0.00000 6.48800
6.54500 3.27300 6.48800
3.27200 6.54500 6.48800
6.54500 0.00000 3.24400
6.54500 3.27200 0.00000
3.27200 6.54500 0.00000
6.54500 6.54500 3.24400
rahulsn
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Re: Errors generated in Running VASP

Postby admin » Tue Apr 05, 2016 11:23 am

When displayed, the fragment of the structure within the cell,
contains 12 atoms and your POSCAR contains 28 lines
of atomic coordinates!!!
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