[CP2K-user] [CP2K:21296] Re: out-of-memory issue in hybrid DFT TDDFT calculation in CP2K 2025.01

[Guozhen Zhang]

Thanks, Augustin.

I will try using supercell + HFX + gamma-only for TDDFT calculation

On Tuesday, March 18, 2025 at 5:08:37 PM UTC+8 Augustin Bussy wrote:

> Hello,
> To the best of my knowledge, TDDFT is not implemented with k-point 
> sampling in CP2K. That being said, your calculation fails at the SCF stage, 
> in the RI-HFXk calculation.
> The RI-HFXk method for k-point is optimized for small unit cells, and does 
> not scale well with unit cell size. 200 atoms is out of range for this 
> method.
> To get the equivalent of k-point HF with large systems, you should use 
> supercell calculations. This will end up using less computational resources 
> since the standard HFX
> implementation of CP2K scales linearly with system size.
> Best,
> Augustin
>
> On Tuesday, 18 March 2025 at 09:36:34 UTC+1 Guozhen Zhang wrote:
>
>> Dear CP2K developers and users,
>>
>>        In an earlier test of hybrid DFT TDDFT calculation using a 
>> workable CP2K 2025.01on a different server, I encountered a memory issue 
>> that prevent me from running the job.
>>        In the test, I ran PBE single point calculation to obtain the 
>> wavefunction file, then read this file to start a PBE0 TDDFT single point 
>> calculation. The system of interest is an pure organic molecular cyrstal 
>> with 200 atoms in the unit cell. I used a 3*4*1 MP mesh for the k-points 
>> sampling in the first Brillouin zone. However, in the TDDFT calculation, 
>> the program has some memory overflow (as told by the administrator staff of 
>> the server) that kills the job.
>>        Has anyone seen similar issue? Any clue to fix it?
>>
>>        Please find the input and output in the attachment.
>>
>>        Thanks!
>>
>>         Guozhen
>>
>>
>>
>>
>>

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