[CP2K-user] [CP2K:20317] Re: ADMM and stress tensor

[Frederick Stein]

Dear Arthur,
- Did you check the convergence of all relevant parameters (CUTOFF_RADIUS, 
EPS_SCF (if possible), EPS_SCHWARZ, EPS_SCHWARZ_FORCES (in the HF section), 
EPS_DEFAULT)?
- EPS_PGF_ORB should be chosen less tight (or just stick to the default). 
You should also employ a PBE0/hybrid-based pseudo potential. If there is 
none in the data directory, you can checkout this repository: 
https://github.com/juerghutter/GTH.
- You may also check other auxiliary basis sets for ADMM in BASIS_ADMM, but 
any other basis set smaller than your primary basis set will do the job too.
Best,
Frederick

Arthur France-Lanord schrieb am Dienstag, 11. Juni 2024 um 19:51:26 UTC+2:

> Hi Frederick, 
>
> Thank you for your quick reply - here are the files. I'm using RUN_TYPE 
> MD, but it's basically similar to ENERGY_FORCE - I prefer outputting 
> quantities this way. The kinetic contribution to the stress tensor is zero, 
> since velocities and temperature are also zero. 
>
> For comparison, here are the stress tensor components for the parent gga 
> run used as an initial wavefunction: 
>
> #   Step   Time [fs]            xx [bar]            xy [bar]            xz 
> [bar]            yx [bar]            yy [bar]            yz [bar]           
>  zx [bar]            zy [bar]            zz [bar]
>        0       0.000    19290.8730848902     -591.1275884811     
> -502.6298831727     -591.1275884811    19948.5377135713    -2305.6236157682 
>     -502.6298831727    -2305.6236157682    21069.0573734849
>
> best, 
> Arthur
>
>
> On Tuesday, June 11, 2024 at 7:12:20 PM UTC+2 Frederick Stein wrote:
>
> Hi Arthur,
> can you provide your input and output files?
> Best,
> Frederick
>
> Arthur France-Lanord schrieb am Dienstag, 11. Juni 2024 um 18:34:58 UTC+2:
>
> Hi, 
>
> Using cp2k 9.1, I'm performing a PBE0 calculation using the ADMM 
> approximation (ADMM_PURIFICATION_METHOD MO_DIAG) and OT. I'm seeing some 
> weird numbers on the stress tensor components (STRESS_TENSOR ANALYTICAL), 
> although when comparing to a PBE calculation, forces seem reasonable. 
>
> In this version, is there an analytical implementation of the stress 
> tensor for ADMM? According to https://github.com/cp2k/cp2k/pull/1647 
> there should be, but I'd rather check. 
>
> thanks, 
> Arthur
>
>
>

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