ABINIT Discussion Forums

Someone should help me out. I got this error message,
" memana : ERROR -
Test failed to allocate 7050.164 Mbytes
It is not worth to continue
Action : modify input variable to fit the available memory.
or increase limit on available memory.
P This job should need less than 7050.164 Mbytes of memory."
And my input file is
#Prepare the computation of linear optic properties
#of CaB6 crystal : ground-state with few bands,
#Prepare the computation of linear optic properties (for the imaginary spectrum only)

ndtset 6

#First dataset : SC run with kpoints in the IBZ
iscf1 3
nband1 10
nstep1 25
kptopt1 1
nbdbuf1 0
prtden1 1 getden1 0 getwfk1 0

#Second dataset : NSC run with large number of bands, and points in the IBZ
iscf2 -2
nband2 18
nstep2 25
kptopt2 1
getwfk2 1 getden2 1

#Third dataset : NSC run with large number of bands, and points in the the full BZ
iscf3 -2
nband3 18
nstep3 25
kptopt3 2
getwfk3 2 getden3 1


#Fourth dataset : ddk response function along axis 1
iscf4 -3
nband4 18
nstep4 1 nline4 0
kptopt4 2

nqpt4 1 qpt4 0.0d0 0.0d0 0.0d0
rfdir4 1 0 0
rfelfd4 2
getwfk4 3

#Fifth dataset : ddk response function along axis 2
iscf5 -3
nband5 18
nstep5 1 nline5 0
kptopt5 2

nqpt5 1 qpt5 0.0d0 0.0d0 0.0d0
rfdir5 0 1 0
rfelfd5 2
getwfk5 3

#Sixth dataset : ddk response function along axis 3
iscf6 -3
nband6 18
nstep6 1 nline6 0
kptopt6 2

nqpt6 1 qpt6 0.0d0 0.0d0 0.0d0
rfdir6 0 0 1
rfelfd6 2
getwfk6 3


#Data common to all datasets
nshiftk 1
shiftk 0.0 0.0 0.0
ngkpt 24 24 24

amu 40.078 10.81
diemac 10.0
iscf 3
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1

#COMMON INPUT DATA###########################################################
#
ecut 50
ecutsm 0.5
nstep 50

# CaB6 lattice structure
ntypat 2
znucl 20 5
natom 7 nbdbuf 2
typat 1 2 2 2 2 2 2
tolwfr 1.e-20
tnons 72*0.0

#Definition of the unit cell
acell 3*4.19
angdeg 90 90 90
spgroup 221

# Atomic positions
xred 0.00 0.00 0.00 #Ca1
0.50 0.50 0.20 #B2
0.50 0.50 -0.20 #B2
0.50 0.20 0.50 #B2
0.50 -0.20 0.50 #B2
0.20 0.50 0.50 #B2
0.80 0.50 0.50 #B2


ixc 11
timopt 2

Thanks

Hi

The error message is pretty self-explanatory: 'Test failed to allocate 7050.164 Mbytes'

I am not a specialist of phonon calculations, but it seems to me that a 7 GB memory job is huge. For my ground-state calculations of supercells with 400+ bands, I only need 500 or 700 MB. It's very likely that you don't have enough memory to run the calculation. You need to find a way to lower the memory needs. Check your input file.

Also, why are you doing three different datasets for the ddk perturbation? Can't you just do rfdir = 1 1 1?

Finally, you have a 24x24x24 kpoint mesh. CaB6 is a semi-conductor right? Do you really need such a fine kpoint grid?

Boris thanks, i will get back to u after the correction