My Community

I am trying to calculate the partial DOS of SrI2 doped with Eu. I have already optimised the cell size and relaxed the atomic coordinates are in the POSCAR file. I use the following INCAR

----------------------------------------------
# Eu : SrI2
PREC = High
LMAXMIX = 6
ISMEAR = -5
SIGMA = 0.02
ISPIN = 2
NSW = 0
IBRION = -1
ISIF = 2
ISYM = 0
ICHARG = 11
LORBIT = 10
NUPDOWN = 7
MAGMOM = 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
NPAR = 1
LREAL = Auto
NELM = 100
EDIFF = 1E-7
EMIN = -15
EMAX = 15
NEDOS = 5000
-------------------------

but I get the following error on the standard output. The code does not exit and continues to run with no further output.


running on 112 nodes
distr: one band on 112 nodes, 1 groups
vasp.4.6.34 5Dec07 complex
POSCAR found : 3 types and 24 ions
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
number of k-points has changed, file: 36 present: 112
trying to continue reading WAVECAR, but it might fail
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
the WAVECAR file was read sucessfully
charge-density read from file: unknown
magnetization density read from file 1
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0
internal ERROR RSPHER:running out of buffer 0 0 18 1 0

the code is compiled with pathscale compiler.

I saw an almost identical problem posted for VASP 4.6.28. I tried to incoporate the suggestion in the thread to that issue by changing

NONLR_S%IRALLOC =IRALLOC*1.4 to
NONLR_S%IRALLOC =IRALLOC*1.5

but still the same error.

1) as the number of k-points of the presend run does not match the number of k-points on WAVECAR, most probably the WAVECAR leads to unreasonable densities.
2) please also make sure whether the input POSCAR for that run is compatible with WAVECAR (the CONTCAR of the run which produced the WAVECAR you read has to be used as POSCAR).

==> please check if you encounter the same errors if you don't start from that WAVECAR file.

Dear Administrator,
I encounter the same error even withoit starting from WAVECAR (formally no WAVECAR present in the wrk dir).
My supercell (12.8 x 12.8 x 13 Ang) is calculated with KPOINTS G centered 3x3x3.

Using 96 nodes I observe this problem and the job crashes.
Reducing the number of nodes to 72 the job runs.

I am using VASP 5.3.2

very best,
Giacomo