Out of Memory

Total energy, geometry optimization, DFT+U, spin....

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TriSugiono
Posts: 10
Joined: Fri Jun 09, 2017 10:50 am

Out of Memory

Post by TriSugiono » Mon Jun 12, 2017 6:33 am

Hi guys, I am newbie here

I have problem with my work, i failed compiling abinit toptic_1 with this input files:

#First dataset : SC run with kpoints in the IBZ
iscf1 3
nband1 32
nstep1 25
kptopt1 1
nbdbuf1 0
prtden1 1 getden1 0 getwfk1 0 ! Usual file handling data

#Second dataset : NSC run with large number of bands, and points in the IBZ
iscf2 -2
nband2 32 ! This number of bands might be too low for non-linear optics and real part of linear optics
nstep2 25
kptopt2 1
getwfk2 1 getden2 1 ! Usual file handling data

#Third dataset : NSC run with large number of bands, and points in the the full BZ
iscf3 -2
nband3 32 ! This number of bands might be too low for non-linear optics and real part of linear optics
nstep3 25
kptopt3 3
getwfk3 2 getden3 1 ! Usual file handling data


#Fourth dataset : ddk response function along axis 1
iscf4 -3
nband4 32 ! This number of bands might be too low for non-linear optics and real part of linear optics
nstep4 1 nline4 0 prtwf4 3
kptopt4 3

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 32 ! This number of bands might be too low for non-linear optics and real part of linear optics
nstep5 1 nline5 0 prtwf5 3
kptopt5 3

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 32 ! This number of bands might be too low for non-linear optics and real part of linear optics
nstep6 1 nline6 0 prtwf6 3
kptopt6 3

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 1 ! This is much too low : should be at least 24x24x24

acell 15.5 15.5 29.5
amu 72.61
diemac 10.0
ecut 30.00 ! This is also too low
iscf 3
ixc 3
natom 8 nbdbuf 2
ntypat 1
rprim
0.866 0.5 0
0.0 1.0 0.0
0.0 0.0 1.0
xred
1/6 1/6 0
2/6 2/6 0
4/6 1/6 0
5/6 2/6 0
1/6 4/6 0
2/6 5/6 0
4/6 4/6 0
5/6 5/6 0

tnons 72*0.0
typat 1 1 1 1 1 1 1 1 tolwfr 1.e-20
znucl 32
optforces 1
chkprim 0

can somebody help me, out memory cause i just have 8GB ram. how configure input file to fix it ?
thanks

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