[Wien] phonon calculation

[Yundi Quan]

Hi, Thanks for your suggestion. However, it turns out that I did use -fc
0.1. But still the force is very large. I paste the end of scf file below.


FGL001:   1.ATOM                -5.623000000     0.000000000    -0.010500000
total forces
:FGL002:   2.ATOM                 0.000000000     0.000000000
0.000000000 total forces
:FGL003:   3.ATOM                -2.129500000     0.000000000
5.691000000 total forces
:FGL004:   4.ATOM                33.965000000     5.442500000
24.743000000 total forces
:FSUM  : Sum of forces Fx,Fy,Fz            0.00000
0.00000            0.00000


Yundi

On Tue, Sep 27, 2011 at 12:08 AM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
>  I have another problem. After running 'min ....', I got a structure with
>> very small force. However, when I do another calculation with the
>> structure I got, the total force on each atom becomes very large. What
>> is the reason for this?
>>
>
> Check whether it mentions partial forces or total forces at the end of the
> :FOR or :FGL lines. Probably your calculation with large forces was done
> withouth -fc, and lists only the partial forces. Add another iteration with
> TOT changed to FOR in case.in2(c) (which is what -fc does in its last
> iteration).
>
> Stefaan
>
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