Skip to Content.
Sympa Menu

forum - severe problem on Optic calculation

forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

severe problem on Optic calculation


Chronological Thread 
  • From: lbo@ustc.edu
  • To: forum@abinit.org
  • Subject: severe problem on Optic calculation
  • Date: Mon, 17 Apr 2006 12:21:40 +0200

Dear all,

I am calculating the real and imaginary parts of linear dielectric tensor
using Optic utility.
I use the suggested ngkpt 24X24X24. Such large number of k points will
use 241049.787 Mbytes of memory in DATASET 4 and 241049.787 Mbytes of memory
in DATASET 5. I try to decrease the ngkpt, but the memory needed is still
very huge.

This is beyond our computer, Is there something wrong with the input?

Thank you in advance!

Sincerely,
Bo Liu

the input file is follows

#Prepare the computation of linear and non-linear optic properties

ndtset 6

#First dataset : SC run with kpoints in the IBZ
iscf1 3
nband1 29
nstep1 35
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 40 ! This number of bands might be too low for non-linear optics
and real part of linear optics
nstep2 35
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 40 ! This number of bands might be too low for non-linear optics
and real part of linear optics
nstep3 35
kptopt3 3
getwfk3 2 getden3 1 ! Usual file handling data


#Fourth dataset : ddk response function along axis 1
iscf4 -3
nband4 40 ! This number of bands might be too low for non-linear optics
and real part of linear optics
nstep4 1 nline4 0
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 40 ! This number of bands might be too low for non-linear optics
and real part of linear optics
nstep5 1 nline5 0
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 40 ! This number of bands might be too low for non-linear optics
and real part of linear optics
nstep6 1 nline6 0
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 0.5 0.5 0.5
ngkpt 24 24 24
acell 7.6024848984E+00 7.6024848984E+00 1.3386132583E+01
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0

ntypat 3
znucl 9 17 82
natom 6
typat 1 1 2 2 3 3

xred -4.1633363423E-17 -4.1633363423E-17 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
-4.1633363423E-17 5.0000000000E-01 6.4645327404E-01
5.0000000000E-01 -4.1633363423E-17 3.5354672596E-01
-4.1633363423E-17 5.0000000000E-01 2.0881085270E-01
5.0000000000E-01 -4.1633363423E-17 7.9118914730E-01

diemac 3.0
ecut 40.0
iscf 3
ixc 1
nbdbuf 2
tnons 72*0.0
tolwfr 1.e-20



  • severe problem on Optic calculation, lbo, 04/17/2006

Archive powered by MHonArc 2.6.16.

Top of Page