DOS calculation

[hongbiao]

Hi, after geometry optimization and static calculation, I am conducting dos calculation now. But my calculation is always terminated and failed, as listed below. Could anyone give me some instructions? Thank you very much.

LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
number of k-points has changed, file: 10 present: 220
trying to continue reading WAVECAR, but it might fail
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...

INCAR
SYSTEM=zns
ENCUT=600
ALGO=Fast
LREAL=Auto
ISPIN=2
PREC=Accurate
ISTART=1

ISMEAR=-5

ICHARG=11
LORBIT=11

[Neutrino]

Hi hongbiao,

At which point does VASP stop ?

Probably you need to generate WAVECAR and CHGCAR from single self-consistent step (NSW=1) with ISIF=2. I think the problem is coming from WAVECAR and CHGCAR obtained by variable cell calculations (ISIF=3).


Mostafa

[hongbiao]

Dear Neutrino,

In the vasp.error file, it always writes "mpiexec noticed that process rank 4 with PID 18007 on node cn476 exited on signal 9 (Killed)."

No data in OSZICAR, and the last several lines in OUTCAR are:

"maximum and minimum number of plane-waves per node : 10887 10753
maximum number of plane-waves: 43387
maximum index in each direction:
IXMAX= 21 IYMAX= 21 IZMAX= 21
IXMIN= -22 IYMIN= -22 IZMIN= -22

NGX is ok and might be reduce to 88
NGY is ok and might be reduce to 88
NGZ is ok and might be reduce to 88

real space projection operators:
total allocation : 32708.12 KBytes
max/ min on nodes : 8402.44 7951.62

parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
"

Thank you.

[hongbiao]

Got it. The memory assigned is not enough.
Thank you.