[Pw_forum] problem in nmr calculation

[Jones Tsz-Kai Wan]

Dear Davide and Emine,

The problem was fixed after I set q_gipaw to 0.05, but I have another
error now, nmr calculation stopped and said:

    from  grid_gather  : error #     46592
     f_out too small

I guess it's because I'm using to less k-points, I'm increasing the
k-points to see if that happen again.

Regards,

Jones

On Tue, Nov 24, 2009 at 10:26 AM, Jones Tsz-Kai  Wan
<jwan at phy.cuhk.edu.hk> wrote:
> Dear Davide and Emine,
>
> The problem was fixed after I set q_gipaw to 0.05, but I have another
> error now, nmr calculation stopped and said:
>
>     from  grid_gather  : error #     46592
>      f_out too small
>
> I guess it's because I'm using to less k-points, I'm increasing the
> k-points to see if that happen again.
>
> Regards,
>
> Jones
>
> On Tue, Nov 24, 2009 at 1:42 AM, Emine Kucukbenli <kucukben at sissa.it> wrote:
>> Dear John,
>>>
>>>     ATTENTION: ik=  10  ibnd= 20  eigenvalues differ too much!
>>>        19.9838     19.4785
>>> What is the reason of this and how can I avoid this?
>>
>> Not an expert on the issue yet, but cheking the code what I see is that:
>> eigenvalues at k and k+q differ more than 0.2eV (from compute_u_kq
>> subroutine) This violates the small q approximations I suppose. Have you
>> tried with a smaller q?
>> emine kucukbenli, phd student, sissa, italy
>>
>>
>>
>>
>>
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