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[mmikami@rc.m-kagaku.co.jp]

Hello,

I have not tested your case, but I could have suggestions ...

1) Could you please a full input file for the RF calculation of your 
model ?
The attachment was for GS calculation...
Summary for your typical outputs would also be fine.

2) the tolerance factor for SCF calculation could be changed:
toldfe = 1.0d-7 might not be sufficient... you might want to refer to, 
for example,
http://www.abinit.org/wws/arc/forum/2003-10/msg00001.html
Could you give some tries with more severe criterion, or try other 
tolerance factors (tolvrs, tolwfr) ? The orders of tolvrs/tolwfr would 
be, say, 10^(-16) to 10^(-20) ... (please test ... You could refer to 
Tutorial/* and Test_*, if needed)

3) The geometry was completely optimized with the high ecut (and such 
severe tolerance factor mentioned in the section 2) ) ?  How about 
remnant forces on the atoms ?

In passing, your input would be more simplified : no need to set 
acell1-acell10 (xcart1-xcart10) if they are the same values...

Regards,
Masayoshi

On 2003.10.14, at 00:44 Asia/Tokyo, kxyhu@yahoo.com.cn wrote:

>  hello,
>
> I use ABINIT calculate the total energy of distorted BaTiO3.
> But the second derivatives of total energy with respect to atomic 
> displacements
> vibrates according to ecut. I have ecut change from 20 hartree  to 65 
> hartree.
> the pseudopotentials  are   56ba.psp.mod ,22ti.psp.mod  ,8o.psp.mod
> Furthermore the  second derivatives of total energy with respect to 
> atomic displacements
> changes much if ecut changes a little.
> What is the reason ?
> This is my input files:
>
> ndtset  10
> kptopt  1
> toldfe     1.0d-7
>  acell1     7.44921843687375   7.21921843687375    7.44921843687375
>  acell2     7.44921843687375   7.29921843687375    7.44921843687375
>  acell3     7.44921843687375   7.44921843687375    7.44921843687375
>  acell4     7.44921843687375   7.59921843687375    7.44921843687375
>  acell5     7.44921843687375   7.67921843687375    7.44921843687375
>  acell6     7.44921843687375   7.21921843687375    7.44921843687375
>  acell7     7.44921843687375   7.29921843687375    7.44921843687375
>  acell8     7.44921843687375   7.44921843687375    7.44921843687375
>  acell9     7.44921843687375   7.59921843687375    7.44921843687375
>  acell10     7.44921843687375   7.67921843687375    7.44921843687375
>  angdeg   90  90  90
>  ixc  3
>  iscf  5
>  ntype 3
>  znucl 56 22 8
>  natom 5
>  type 1 2 3 3 3
>  xcart1
>               0                       0     0.000845630730194739
>    3.72460921843687     3.60960921843688         3.75035717497121
>                   0     3.60960921843688         3.71163664770497
>    3.72460921843687                    0         3.70354376598927
>    3.72460921843687     3.60960921843688      -0.0129725388709248
>
>  xcart2
>                   0               0        0.000845630730194739
>     3.72460921843687   3.64960921843688        3.75035717497121
>                    0   3.64960921843688        3.71163664770497
>     3.72460921843687                  0        3.70354376598927
>     3.72460921843687   3.64960921843688     -0.0129725388709248
>
>
>
>  xcart3
>                   0                  0    0.000845630730194739
>    3.72460921843687    3.72460921843687        3.75035717497121
>                   0    3.72460921843687        3.71163664770497
>    3.72460921843687                   0        3.70354376598927
>    3.72460921843687    3.72460921843687     -0.0129725388709248
>  xcart4
>         0                      0        0.000845630730194739
>   3.72460921843687   3.79960921843688       3.75035717497121
>                  0   3.79960921843688       3.71163664770497
>   3.72460921843687                  0       3.70354376598927
>   3.72460921843687   3.79960921843688    -0.0129725388709248
>  xcart5
>                   0                 0    0.000845630730194739
>    3.72460921843687   3.83960921843688        3.75035717497121
>                   0   3.83960921843688        3.71163664770497
>    3.72460921843687                  0        3.70354376598927
>    3.72460921843687   3.83960921843688     -0.0129725388709248
>  xcart6
>              0                         0         0
>   3.72460921843687       3.60960921843688     3.72460921843687
>                  0       3.60960921843688     3.72460921843687
>   3.72460921843687                      0     3.72460921843687
>   3.72460921843687       3.60960921843688         0
>
>  xcart7
>              0                      0       0
>   3.72460921843687    3.60960921843688   3.72460921843687
>                  0    3.60960921843688   3.72460921843687
>   3.72460921843687                   0   3.72460921843687
>   3.72460921843687    3.60960921843688       0
>
>  xcart8
>              0                      0       0
>   3.72460921843687    3.60960921843688   3.72460921843687
>                  0    3.60960921843688   3.72460921843687
>   3.72460921843687                   0   3.72460921843687
>   3.72460921843687    3.60960921843688       0
>
>
>  xcart9
>              0                      0       0
>   3.72460921843687    3.60960921843688   3.72460921843687
>                  0    3.60960921843688   3.72460921843687
>   3.72460921843687                   0   3.72460921843687
>   3.72460921843687    3.60960921843688       0
>
>
>  xcart10
>              0                      0        0
>   3.72460921843687    3.60960921843688    3.72460921843687
>                  0    3.60960921843688    3.72460921843687
>   3.72460921843687                   0    3.72460921843687
>   3.72460921843687    3.60960921843688        0
> # ecut   20
> # ecut   30
> # ecut   30.5
> # ecut   32.5
> # ecut   35
> # ecut   40
> # ecut  45.0
> # ecut  50
> # ecut   55
>  ecut   65
>  kptrlatt
>       6 0 0
>       0 6 0
>       0 0 6
>  nstep 300
>  diemac 5.0