Bandstructure problem

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neo
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Bandstructure problem

#1 Post by neo » Wed Oct 13, 2010 4:29 am

hi all

i am doing a surface calculation which involves 125 atoms in the supercell. I am able to run scf run and calculate density of states. But when I tried to calculate bandstructure the EIGENVAL file is not written. The INCAR file is

NWRITE = 2
ISTART = 1
ICHARG = 11
ENCUT = 300
IALGO = 48
ISMEAR = 0 ; SIGMA = 0.1
NPAR = 1
LPLANE = .TRUE.
LREAL = Auto
NBANDS = 410

the error message displayed is
######################################################################

PROGRAM PLOTBAND: zeichnet Bandstrucktur
Plotlabel:

forrtl: severe (24): end-of-file during read, unit 1, file /home1/ashutosh/vasp/work/25_quin_layers/band/EIGENVAL
Image PC Routine Line Source
drawband_xmgr.x 000000000046535E Unknown Unknown Unknown
drawband_xmgr.x 000000000046455A Unknown Unknown Unknown
drawband_xmgr.x 000000000042EE42 Unknown Unknown Unknown
drawband_xmgr.x 000000000040A38E Unknown Unknown Unknown
drawband_xmgr.x 00000000004099AA Unknown Unknown Unknown
drawband_xmgr.x 000000000041C490 Unknown Unknown Unknown
drawband_xmgr.x 0000000000403745 Unknown Unknown Unknown
drawband_xmgr.x 0000000000402962 Unknown Unknown Unknown
libc.so.6 000000361DA1C4BB Unknown Unknown Unknown
drawband_xmgr.x 00000000004028AA Unknown Unknown Unknown
#######################################################################


If somebody knows then please reply

Thanks in advance
Last edited by neo on Wed Oct 13, 2010 4:29 am, edited 1 time in total.

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neo
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Bandstructure problem

#2 Post by neo » Wed Oct 13, 2010 8:03 am

sorry for this stupid question


actually i was not able to run my job properly


sorry once more
Last edited by neo on Wed Oct 13, 2010 8:03 am, edited 1 time in total.

riche

Bandstructure problem

#3 Post by riche » Wed Oct 20, 2010 12:26 pm

Dear neo,
It is really hard to tell. It seems to me like a memory issue. Could you please also post your KPOINTS file? Maybe it is not necessary, I believe you must have done the right thing in KPOINTS. Could you please increase the number of the CPU that you use? If this still persists, we may look for other options.
Last edited by riche on Wed Oct 20, 2010 12:26 pm, edited 1 time in total.

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neo
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Bandstructure problem

#4 Post by neo » Wed Feb 02, 2011 4:04 am

Thanks for your help

when i rerun my job things were fine.
Last edited by neo on Wed Feb 02, 2011 4:04 am, edited 1 time in total.

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