[CP2K:7239] Re: Getting Zero charges in Bader analysis

[Lida Namin]

Hi Yi,

I really appreciate your time to reply to my question. I did both things; I
both increased the cutoff and I used stride 1. But it didn't help..

On Mon, Dec 14, 2015 at 2:40 PM, 姚懿 <yao... at gmail.com> wrote:

> I had this problem with liquid water system ,once.
>
> However, increasing the cutoff or using stride 1 for cube print fixed it.
>
>
> Yi
>
>
> On Monday, December 14, 2015 at 11:45:49 AM UTC-5, Lida Namin wrote:
>>
>> Hi,
>> I am trying to do bader analysis..I used cp2k to create a cube file to
>> run the bader file. When I do bader analysis, I get Zero charges. I am
>> modeling Pt-SnO2 system. 3layer SnO2 with Pt cluster on top of it. I
>> attached the system which I am modeling..I also attached  ACF.dat generated
>> by bader..  I also tried really high cutoffs such as 1800 Hartree and less(
>> 300 Hartee to 1800 Hartee). I don't know how I should fix this problem.
>> Can anyone help me?
>>
>> Thank you so much.
>> Best,
>> Lida
>>
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