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["pablo" <pablod@fq.edu.uy>]

Hi,

        I have used mffmem=0 to reduce a little the mem (700mb to 500mb), I 
will be happy to hear something better, mem is a huge problem...

regards,

                  pablo

----- Original Message ----- 
From: <mailoliver@163.com>
To: <forum@abinit.org>
Sent: Monday, December 11, 2006 3:48 AM
Subject: [abinit-forum] too much memory demand


> Dear all:
>
> I try to calculate the optical property of BaO in b1 phase. I modify the 
> input file of toptic_1.in. And I have done convergence studies for 
> ecut(37.5Hatree). When I set ngkpt=15*15*15, it needs more than 10G 
> memory. How can I reduce the memory demand?
>
> best wish
>
> tieyu lv
>
> my input::
> **************************************
> ndtset 6
>
>   iscf1  3
> #  nband1  13
>  nstep1 9999
> kptopt1 1
> nbdbuf1 0
> prtden1 1   getden1 0   getwfk1 0    ! Usual file handling data
> toldfe1 1.0d-6
>
> #Second dataset : NSC run with large number of bands, and points in the 
> IBZ
>    iscf2 -2
>   nband2  24
>   nstep2 9999
>  kptopt2  1
>  getwfk2  1   getden2 1
>  tolwfr2 1.0d-20
>
> #Third dataset : NSC run with large number of bands, and points in the the 
> full BZ
>    iscf3 -2
>   nband3  24
>   nstep3 9999
>  kptopt3  2
>  getwfk3  2   getden3 1
> tolwfr3 1.0d-20
>
> #Fourth dataset : ddk response function along axis 1
>   iscf4 -3
>  nband4  24
>  nstep4  1  nline4  0
> kptopt4  2
>
>   nqpt4  1  qpt4  0.0d0 0.0d0 0.0d0
>  rfdir4  1 0 0
> rfelfd4  2
> getwfk4  3
> tolwfr4 1.0d-20
> nbdblock4 4
> wfoptalg4 1
>
> #Fifth dataset : ddk response function along axis 2
>   iscf5 -3
>  nband5  24
>  nstep5  1  nline5  0
> kptopt5  2
>
>   nqpt5  1  qpt5  0.0d0 0.0d0 0.0d0
>  rfdir5  0 1 0
> rfelfd5  2
> getwfk5  3
> tolwfr5 1.0d-20
> nbdblock5 4
> wfoptalg5 1
>
> Sixth dataset : ddk response function along axis 3
>   iscf6 -3
>  nband6  24
>  nstep6  1  nline6  0
> kptopt6  2
>
>   nqpt6  1  qpt6  0.0d0 0.0d0 0.0d0
>  rfdir6  0 0 1
> rfelfd6  2
> getwfk6  3
> tolwfr6 1.0d-20
> nbdblock6 4
> wfoptalg6 1
>
>
> #Data common to all datasets
> nshiftk 1
> shiftk
>         0.0 0.0 0.0
> ngkpt  3*15
>
> acell   3*1.0493241067E+01
> amu 137.33 15.9994
> diemac 12.0
> ecut 37.5
> iscf 3
> natom  2  nbdbuf 2
> ntypat  2
> rprim   0 .5 .5  .5 0 .5  .5 .5 0
> xred 3*0.00d0 3*0.5d0
> tnons 144*0.0
> typat  1 2
> znucl  56 8