HF riper: warning to enlarge simulation cell

Started by kesha, April 02, 2020, 06:53:34 PM

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kesha

Hello,

I am getting started with using the riper module of Turbomole. I ran a few calculations from the Turbotest folder. The calculations worked fine when I ran riper with DFT but when I tried with HF, I see the following warning (pertaining to the HF exchange it seems):
               +-------------------------------------------------------+
              |            !!!!!!  WARNING   !!!!!!                       |
              +--------------------------------------------------------+
              |                                                                     |
              |           Your crystal is very small!                  |
              |       Better enlarge it, by using a larger         |
              |        simulation box or increased number     |
              |                   of k-points.                                 |
              |        Enlarge k-mesh or simulation cell!        |
              |                                                                      |
              +---------------------------------------------------------+
So, firstly, should I be bothered by this warning?
From the manual I understand how I can provide a k-point mesh and providing a large k-point mesh does help but when I am doing a Gamma point calculation, what is the way to enlarge the simulation cell since I don't need to provide a k-point mesh in that case? (For eg. I saw this warning with NaCl.3D.Gamma point calculation and MgO.3D SCF calculation which are given in the Turbotest folder)

mas

Hello,

which Turbomole version do you use? HF calculations for periodic systems using gamma point only are only meaningful for very large supercells. Otherwise you have to use k point sampling or your results will be simply wrong.
Please read the following paper for more information: https://pubs.acs.org/doi/10.1021/acs.jctc.8b00122

kesha

Thank you for the information Prof. Sierka. That helps. I am using Turbomole version 7.4.