Dear Professor Juerg Hutter,<div><br></div><div>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? </div><div><br></div><div>Thanks,</div><div>Dina</div><div><br></div><div><img alt="orig.png" data-iml="338559.200000003" width="798px" height="166px" src="cid:93ca9f62-0c85-4571-b74a-93ee0c023014"><br><img alt="test2.png" data-iml="353073.89999999106" width="788px" height="170px" src="cid:fb907a99-9632-49c2-846a-82e565beb6cb"><br></div><div><br></div><div><img alt="test8.png" data-iml="396307.39999999106" width="794px" height="171px" src="cid:5f54a78a-2cce-4a6f-9003-92f2304b3cb6"><br></div><div><br></div><div><img alt="test11.png" data-iml="415220.200000003" width="815px" height="163px" src="cid:a820df24-8467-4d17-82a6-1425ac736817"><br></div><div><br></div><div><img alt="test12.png" data-iml="436559.5" width="802px" height="169px" src="cid:c02c743b-ab8d-4470-845a-70ea3805a737"><br></div><div><br></div><div><img alt="test13.png" data-iml="457438" width="788px" height="180px" src="cid:a6c3166e-5417-40f6-864c-d439cf5b4e51"><br></div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, July 18, 2022 at 4:49:40 AM UTC-4 jgh wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>unfortunately, without the complete input it is not possible to reproduce your findings.
<br>From your input I would suggest:
<br>
<br>- use a recent version of CP2K (version 9.1 or the recently released 2022.1)
<br>- Don't use LONG_RANGE_CORRECTION in D3
<br>- for debugging purposes it might also be good to switch off CALCULATE_C9_TERM
<br>- Use EPS_SCF 1.E-7 or lower
<br>- Don't use &XC_GRID
<br> XC_DERIV SPLINE2
<br> XC_SMOOTH_RHO NN50
<br> &END XC_GRID
<br>- Increase REL_CUTOFF to 60 or higher
<br>- Use CELL_REF with 20% increased cell parameters to stabilize the finite difference calculation.
<br>
<br>best regards
<br>
<br>Juerg Hutter
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Dina Kussainova <<a href data-email-masked rel="nofollow">di...@princeton.edu</a>>
<br>Sent: Friday, July 15, 2022 10:59 PM
<br>To: cp2k
<br>Subject: [CP2K:17324] Issues with stress tensor calculations.
<br>
<br>Hi,
<br>
<br>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.
<br>
<br>Below are snapshots of the output files.
<br>
<br>Thanks,
<br>Dina
<br>
<br>[analytical.png]
<br>
<br>[numerical.png]
<br>
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