[ADF-LIST] FDE计算与放松和SpingOrbit Zora永不融合

Erik van Lenthe. vanlenthe在scm.com
星期四1月11日15:35:46 Cest 2020

Hi Gosia Olejniczak,

The check whether the FDE freeze-and-thaw are converged looks at the 
number of SCF cycles it takes ADF to converge.
In case of spin-orbit ZORA this check may be broken, because the number 
of SCF cycles might be always too large.
I think you should be able to calculate the FDE_NMR_relax example with 
spin-orbit ZORA such that it is in practice FDE converged, although ADF 
says "FDE not converged".

In your case, however, the freeze-and-thaw calculation clearly do not 
Check that the SCF converges in your calculations for each of the fragments.
And first try relativistic scalar ZORA.
You could send your problematic calculation to support at scm.com.

It is not possible to set convergence thresholds for freeze-and-thaw 

If you use relativistic scalar ZORA or relativistic spin-orbit ZORA and 
use the Create mode to make the atoms, make sure that you use a ZORA 
basis set. If you use the Basis key that should have been taken into 
account already.

Best regards,
Erik van Lenthe
> hi,
> i'm writing about FDE calculations with freeze-and-thaw and spin-orbit 
> ZORA: are these calculations possible in ADF2019?
> in my calculations involving heavy elements i run into 2 problems: 
> freeze-and-thaw calculations are not converging ("FDE NOT converged" 
> and i checked that 'Complete subsystem DFT energy' oscillates) which 
> leads to completely wrong shielding values (calculated in post-fde 
> step for active subsystem)
> i checked on a simpler system, such as this test:
> //www.tofoba.com/doc/ADF/Examples/FDE_NMR_relax.html
> and this test (as it is) is passing OK, but if i modify this input 
> slightly, i.e. add spinorbit ZORA, then i also see 
> that freeze-and-thaw calculations are not converging (no matter how 
> many iterations i ask for);
> additional question is about setting convergence thresholds for 
> freeze-and-thaw calculations - is it possible (it's not in the manual)
> i'm using ADF2019
> thanks! and best wishes,
> gosia
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