[CP2K-user] [CP2K:17327] Issues with stress tensor calculations.

[Jürg Hutter]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Dina Kussainova <dinak 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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