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

Travis polla... at gmail.com
Wed Jul 8 16:39:22 UTC 2020


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.


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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