[Wien] radial mesh for total energy

[Yundi Quan]

I heard that in order to get a correct total energy, I need to set up
correct radial mesh.


Yundi

On Sun, Sep 25, 2011 at 11:37 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> Don't play with a parameter if it is not in w2web.
>
> All "relevant" parameters can be changed in w2web, others should usually
> be kept fixed.
>
> Am 25.09.2011 23:38, schrieb Yundi Quan:
>
>> How many radial mesh points (i.e. npt) should be calculated so as to get a
>> very accurate total energy. The compound I'm calculating has oxygen atoms,
>> lanthanide and nickel and iron.
>>
>> Yundi
>>
>>
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