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[zhangtingPKU <zhangting@pku.edu.cn>]

lbo,您好！

        I think that your acell(1)=acell(2),but the acell(3) is about 2 times 
larger than acell(1),so 
maybe you can decrease your ngkpt to 24x24x12 ? and what's your cell's 
symmetry? The useage of symmertry
may decrease the requirement of memory a lot. I also got a problem on the 
auto-finding of system symmertry
with this code. The code will not find a correct space group with some CNT 
lattice cases.

======= 2006-04-17 12:21:00 您在来信中写道：=======

>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

= = = = = = = = = = = = = = = = = = = =
                        

　　　　　　　　致
礼！
 
                                 
　　　　　　　　zhangtingPKU
　　　　　　　　zhangting@pku.edu.cn
　　　　　　　　　　2006-04-18