| Re: MD energy drift using DC-LNO method ( No.1 )|
- Date: 2020/05/14 15:17
- Name: T. Ozaki
I do not see any settings for keywords relevant to the DC-LNO method:
which are explained at
I would recommend you to check accuracy of your calculations by
changing these keywords.
I guess that the default settings for those keywords may not be enough
to properly simulate your systems with collitions.
| Re: MD energy drift using DC-LNO method ( No.2 )|
- Date: 2020/05/15 05:00
- Name: Kelvin
- Dear TO,
Thanks for the comment! I'm testing the MD energy drift with different SNAN+FNAN.
As the testing for LNOs.Num, would it be a sensible choice to use the 'maximum valence' as the number of LNO? (e.g. C(sp3) is 4, H(s) is 1, N(sp3) is 4, O(sp3) is 4) - do you have any comment in this regard?
Thank you again.
| Re: MD energy drift using DC-LNO method ( No.3 )|
- Date: 2020/05/18 11:28
- Name: Kylin
- Dear Kelvin,
In short summary, there are two sets of atomic basis, the conventional NAO basis and the LNO one contracted from the former.
Both basis can represents certain Hilbert space for density matrix (DM).
However, DFT calculation only focus on the occupied subspace.
Thus, LNOs basis is designed to represent the same, or the almost same occupied space of DM.
To achieve this goal, the dimension of LNOs basis should be energy enough, otherwise the DM in LNOs involves some excitation state.
It induce the energy drift and limits the minimal number of "LNOs.Num" in openMX.
For the choice of LNOs.Num its depends on your system.