My Community

Dear all,
I did a geometry optimization of a SiNW. It went fine.
Now I would like to calculate the LVTOT in order to correct the zero energy for the system.
Everytime I restart my calculation with this INCAR I have that the job starts but it seems to stop before the first iteration.
I wonder if reading the WAVECAR can increase the memory requirement for the job. In this case how to switch off it?
(Please consider that the system has 221 Si atoms and 146 H, I am running vasp.4.6-mpi on 8 nodes with openmpi1.3.1 version)

SYSTEM = Si_Vac_Td


# xc
GGA = PE
VOSKOWN = 1
ISTART = 0

#electronic relaxation
IALGO = 48
LREAL = Auto
PREC= High

ENCUT=312.5
ENAUG=400.0

ISMEAR = 0
SIGMA = 0.05


#electronic RELAXATION
NELMIN = 4
NELM = 200

ISIF = 2
ISPIN = 2

IBRION = 1
NFREE = 10

IMIX = 4 ! Pulay
WC = 1000.
AMIX = 0.3 ! Mix coefficient with new function
MAXMIX = -25 ! States stored in Pulay for electronic step

EDIFF = 1.E-5
EDIFFG = -0.05 ! inizialmente -0.009

NELECT=1009
LVTOT=.True.

#ionic steps
NSW = 500


Thanks in advance!
G

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