[Wien] phonon calculation

[Laurence Marks]

Some guesses:
# You changed RMT, RKMAX and the earlier ones were not good enough.
# You are not looking at a converged density.
# You made a mistake when copying the struct files.

99.99% probability that this is a "user error", I.e. you did something
wrong.
On Sep 27, 2011 7:54 AM, "Yundi Quan" <quan at ms.physics.ucdavis.edu> wrote:
> 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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