[Wien] [Wien2k Users] Global Energy parameter

[Ghosh SUDDHASATTWA]

Hi Stefaan, 
I hope you remember that you gave the suggestion of changing the energy
parameter from 0.90 to 1.3. (my earlier mail on some errors)
After you suggested that, I have kept the energy parameter for d and f
orbitals as 1.30 (1.20 also is quite a good value, the ENE increases only
slightly). 
The default value of 0.30 does not seem to work. 
So I changed it. 

Suddhasattwa 


-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan
Cottenier
Sent: Wednesday, January 27, 2010 6:57 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] Global Energy parameter


> In which case the energy parameter is different for d and f orbitals?

In those cases where you do have valence f-electrons, or when the 
f-states are only slightly above E_fermi.

> If they are kept same and that is what I usually do,

Don't make such decisions yourself, unless you have a good reason to do 
so. You can rely on what is given in the in1 file that is generated for you.

> then what would be 
> the implication of having it different in the .in1 file for d and f 
> orbitals?

In many cases, the only difference will be that your total energy is a 
bit higher than it should be (I think).

Stefaan

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