[Wien] radial mesh for total energy

[Laurence Marks]

The default mesh is more than good enough. Other parameters such as the
k-point sampling, RKMAX and the functional (i.e. systematic errors in total
energy) are much, much more important.
On Sep 26, 2011 5:15 AM, "Yundi Quan" <quan at ms.physics.ucdavis.edu> wrote:
> 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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>>
>> --
>>
>> P.Blaha
>> ------------------------------**------------------------------**
>> --------------
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