| Re: DFT-D3 energy changes between v3.9 and v3.8 ( No.1 )|
- Date: 2020/04/22 13:04
- Name: Kylin
- Dear Todorovic,
Actually, there are some program bug on DFT-D3 module with DFTD3.damp=bj and Periodic conditions in the last version (v3.8).
I think the new versions has fixed such problem.
For more discussion, refer to this post: http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2517
| Re: DFT-D3 energy changes between v3.9 and v3.8 ( No.2 )|
- Date: 2020/04/22 17:20
- Name: Milica Todorovic <email@example.com>
- Dear Kylin,
Many thanks for the quick response and the recommended post "(Maybe) fixing Vdw-d3(bj)", I read it carefully.
Just to clarify: I did not use openmx v3.8.5, where VdW energy is really nan (as in the other post). I used v3.8, where I obtained a reasonable -1.817523400790 Ha. With v3.9.2 I obtained -0.075717467476 Ha, which is not so reasonable for a large aromatic molecule (7 benzene rings). Of course, the structures are from earlier work with openmx, but usually openmx backwards compatibility is good and energies and forces are similar. Such large changes are uncommon and I am not sure what to trust.
I know that DFT-D3 energy value in v3.8 was benchmarked against VASP DFT-D3 bj implementation. So I don't know why the v.3.9.2 number is so different - has it been checked or benchmarked? Are there any technical notes on this?
Many thanks and all the best, Milica.
| Re: DFT-D3 energy changes between v3.9 and v3.8 ( No.3 )|
- Date: 2020/04/28 06:00
- Name: Jhon W. Gonzalez <firstname.lastname@example.org>
- Hi Milica,
Just out of curiosity...
When you relax the structures with both versions, do the equilibrium distances also change significantly?