in vasp5.2， when increase the ENCUT , vasp failed!
Posted: Sun Nov 13, 2011 4:35 am
dear administrator,
I have made a dft+vdw calculations, but problem appear when i increase the value of ENCUT from 280 to 400 or i use a harder POTCAR. curiously，in vasp4.6 all above run properly。
and i also try to remove the LVDW=.true。,but problem can not be solved. and the memory space is enough！
this is my INCAR file:
SYSTEM=GRA
#GGA=RP
ENCUT=400
LVDW=.TRUE.
ISTART=0
ICHARG=2
ISMEAR=0
SIGMA=0.1
NPAR=6
#ISPIN=1
#ISIF=2
EDIFF=1E-3
EDIFFG=-0.01
LREAL=Auto
ROPT=1E-3 1E-3 1E-3 1E-3
IBRION=2
#ADDGRID=.True.
POTIM=0.1
NSW=380
IALGO=48
and KPOINTS:
AUTOOMATIC
0
Monkhorst-Pack
1 1 1
0 0 0
problem as follows:
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
entering main loop
N E dE d eps ncg rms rms(c)
rank 0 in job 1 node5_51672 caused collective abort of all ranks
exit status of rank 0: killed by signal 11
thanks！
yours
<span class='smallblacktext'>[ Edited ]</span>
I have made a dft+vdw calculations, but problem appear when i increase the value of ENCUT from 280 to 400 or i use a harder POTCAR. curiously，in vasp4.6 all above run properly。
and i also try to remove the LVDW=.true。,but problem can not be solved. and the memory space is enough！
this is my INCAR file:
SYSTEM=GRA
#GGA=RP
ENCUT=400
LVDW=.TRUE.
ISTART=0
ICHARG=2
ISMEAR=0
SIGMA=0.1
NPAR=6
#ISPIN=1
#ISIF=2
EDIFF=1E-3
EDIFFG=-0.01
LREAL=Auto
ROPT=1E-3 1E-3 1E-3 1E-3
IBRION=2
#ADDGRID=.True.
POTIM=0.1
NSW=380
IALGO=48
and KPOINTS:
AUTOOMATIC
0
Monkhorst-Pack
1 1 1
0 0 0
problem as follows:
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
entering main loop
N E dE d eps ncg rms rms(c)
rank 0 in job 1 node5_51672 caused collective abort of all ranks
exit status of rank 0: killed by signal 11
thanks！
yours
<span class='smallblacktext'>[ Edited ]</span>