[Pw_forum] npool in nscf calculation

[Stefano de Gironcoli]

there is no need for the number of pools to be a whole divisor of the 
number of k-point. This would produce the optimal balance but is not 
necessary. The k-points are distributed across pools as evenly as 
possible so that there is at most one kpoint difference (example: 10 
kpoints in 4 pools are distributed as 3,3,2,2).

The number of points that matters is the number that the code needs to 
compute: that is the number of inequivalent point AFTER the symmetry 
checks have been performed in a scf run, and the number of points given 
in input in the case of a nscf calculation.

stefano
SISSA and DEMOCRITOS

On 04/14/2011 02:05 AM, shu xu wrote:
> Hi,
>
> How should I set up npool for nscf?
> Shall I use an integer which is divided exactly by the number of K_POINTS in
> scf or an integer
> which is divided exactly by the number of k points along the k-path I choose
> for the band structure?
>
> Shu
>
> NCSU
> PHD
> Physics
> On Wed, Apr 13, 2011 at 1:40 PM, Paolo Giannozzi<giannozz at democritos.it>wrote:
>
>> On Apr 13, 2011, at 14:10 , Eduardo Ariel Menendez Proupin wrote:
>>
>>> Does it makes sense to use npool in a non self consistent calculation
>>> (for DOS) with pw.x ?
>> it should - P.
>>
>> ---
>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
>>
>>
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>
>
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