[CP2K-user] [CP2K:13615] Re: Problems performing calculations using k-points

[Lucas Bandeira]

Thanks for your reply.

Actually, when I try to run my calculations I get the following message:
Coordinate file <auBulk.xyz> not found.
However, I'm sure it's in the right directory and it's the right format.
And have no idea how to fix it.
I think this problem is not correlated with the cell I'm using, but it made
me wonder about which unit cell should I use and its size.

Do you have any idea what could be the problem?

I'm sending in attachment the coordinate file I'm using. I've already
changed the unit cell size.

Yours sincerely,

Lucas Bandeira

On Wed, Jul 8, 2020 at 10:42 AM Travis <polla... at gmail.com> wrote:

> Hi,
>
> What sort of problem are you experiencing? From your setup, it looks like
> the most pressing issue might be that it takes ages to run a geometry/cell
> optimization. I think you're already thinking in the right direction to use
> a smaller cell or fewer kpoints for the optimization and more kpoints for a
> final energy calculation.
>
> -T
>
> On Wednesday, July 8, 2020 at 9:00:39 AM UTC-4 ban... at gmail.com wrote:
>
>> Dear CP2K community,
>>
>> I'm trying to perform bulk calculations using K-Points for a Au
>> system.However, I'm having some problems with the .xyz coordinate file. Now
>> I'm wondering: should I change something in the xyz coordinate file? For
>> instance, instead of using the coordinates of my conventional unit cell, I
>> should use the coordinates of my primitive unit cell, or even the
>> coordinates of my first Brillouin Zone. In addition, can I perform Cell
>> optimization calculations using K-points? All the examples that I've seen
>> are for energy calculation.
>>
>> To sure, I'm sending in attachment one of the cp2k inputs I'm using.
>>
>> Yours faithfully,
>>
>> Lucas Bandeira
>>
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