[CP2K-user] [CP2K:17429] Issues with stress tensor calculations.

[Dina Kussainova]

Dear Professor Juerg Hutter,

Thank you for your help. Turning off LONG_RANGE_CORRECTION helped to get 
similar stress tensors for both analytical and numerical methods. However, 
I have also noticed that XC_GRID parameters significantly affect stress 
tensor calculations as well as forces/energy calculations. Please see below 
snapshots of some test calculations with different parameters. Considering 
this, what is the best way to identify the correct parameters for my 
calculations? 

Thanks,
Dina

[image: orig.png]
[image: test2.png]

[image: test8.png]

[image: test11.png]

[image: test12.png]

[image: test13.png]


On Monday, July 18, 2022 at 4:49:40 AM UTC-4 jgh wrote:

> Hi
>
> unfortunately, without the complete input it is not possible to reproduce 
> your findings.
> From your input I would suggest:
>
> - use a recent version of CP2K (version 9.1 or the recently released 
> 2022.1)
> - Don't use LONG_RANGE_CORRECTION in D3
> - for debugging purposes it might also be good to switch off 
> CALCULATE_C9_TERM
> - Use EPS_SCF 1.E-7 or lower
> - Don't use &XC_GRID
> XC_DERIV SPLINE2
> XC_SMOOTH_RHO NN50
> &END XC_GRID
> - Increase REL_CUTOFF to 60 or higher
> - Use CELL_REF with 20% increased cell parameters to stabilize the finite 
> difference calculation.
>
> best regards
>
> Juerg Hutter
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Dina 
> Kussainova <di... at princeton.edu>
> Sent: Friday, July 15, 2022 10:59 PM
> To: cp2k
> Subject: [CP2K:17324] Issues with stress tensor calculations.
>
> Hi,
>
> I am doing single-point calculations of Li2CO3 with PBE functional, DZVP 
> basis sets, and GTH pseudopotentials. Please see attached input file. 
> However, I am getting different values of stress tensors when I am choosing 
> analytical or numerical methods. When I am doing NPT simulations with the 
> analytical method for stress tensor calculations, looks like volume is also 
> overestimated. Do you know what can be a reason for this? Any help would be 
> appreciated.
>
> Below are snapshots of the output files.
>
> Thanks,
> Dina
>
> [analytical.png]
>
> [numerical.png]
>
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