I am trying to calculate the DOS for a large system. I have already relaxed the system and start a new static run, using the preconverged CHGCAR, while using a 2x2x2 gamma-centered k-point grid.
My input file:
Code: Select all
ISTART?=?0
ISYM?=?0
ICHARG?=?11
ENCUT?=?400
ISMEAR?=?-5
LWAVE?=?.False.
NBANDS?=?800
LREAL?=?Auto
EDIFF?=?0.001
EDIFFG?=?-0.01
NSW?=?0
IBRION?=?-1
ISIF?=?2
IALGO?=?48
NPAR?=??4
EMIN?=?-7
EMAX?=?10
NEDOS?=?2000
The run starts normally and after the ionic step (electronic steps converge normally) the run just stops. Nothing is written in the std.out or std.err nor at the log file. The last line in the OUTCAR file is :
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Is this a memory related error ? (I have seen, some memory usage peaks when running much much smaller cases on my personal PC) The memory usage written in the OUTCAR is:
$ grep Bytes OUTCAR
total amount of memory used by VASP on root node 297766. kBytes
base : 30000. kBytes
nonlr-proj: 13677. kBytes
fftplans : 6332. kBytes
grid : 10856. kBytes
one-center: 153. kBytes
wavefun : 236748. kBytes
Thank you in advance,
George