[adf-list]有关频率结算的指南

码头菲利浦森 Philipse在SCM.com
星期三,7月26日14:08:52 Cest 2017

Dear Robina,

There are two flavors of the response code, “old” and ’new’.

It seems that you are using the old one. In this case the unit of input for the frequencies is a.u., wrongly documented to be eV, also in the GUI.

The NewResponse%FreqLow is indeed in eV.

The truncation to a finite frequency should be 1.0e-3 a.u.: anything smaller will be treated as this frequency.

Your requested energies of smaller than 1e-8 hartree are well below this threshold. You could try out the “static” keyword

Response

  static
end

But I believe it might be numerically hard, possibly requiring a lot of k-points.

The plotting should be straightforward. In the output there are tables like (in this example: two frequencies)

 =================================================================
 ==         Frequency         ===       Dielectric Function     ==
 ==     a.u.   ==      e.V.   ===        Re    ==        Im     ==
 ============XX-dir===============================================
      0.00000         0.00000         7.48003         0.00000    
     0.250000         6.80285        -4.65246         6.57284    


In case of a non isotropic system, you could average over XX, YY and ZZ.

Best regards, Pier


> Op 22 jul. 2017, om 11:22 heeft Robina Ashraf <robina.ashraf206 at yahoo.com> het volgende geschreven:
> 
> Dear all 
> Please help me in understatnding that in input i set 0.01 eV as input frequency and in output i set 0.3eV

> but after completion of job it shows in outfile. that input frequency in a.u. is 0.36749E-03 and output frequency in a.u. is 0.11025E-01. 
> Why they showed frequency units as a.u. although it is already mentioned that frequency is taken in eV?
> Best Regards
> Robina Ashraf
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