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

ban...@gmail.com bandeir... at gmail.com
Fri Jul 10 18:17:32 UTC 2020

Thank you, Travis. In the last file, I've followed your recommendation and 
reduced the slab area. But I've adjusted the input to run the calculations. 

Thank you very much.
On Wednesday, July 8, 2020 at 1:39:22 PM UTC-3 Travis wrote:

> Hi,
> You can just paste the coordinates in a &COORD section to get around using 
> the xyz file, but I have no issues reading XYZ files dumped by ASE. That 
> said, the cell size you give in &CELL is 12.6 Angstroms and not 4.2 
> Angstroms which is the size of the cell in the XYZ file.
> -T
> On Wednesday, July 8, 2020 at 10:29:17 AM UTC-4 ban... at gmail.com 
> wrote:
>> 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 <po... 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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