[gpaw-users] Eigensolver cg parallel problem

[Jun Yan]

Dear Jussi,

    Is it possible to include parallelization over bands for cg ?  For 
my calculation I have to keep parallel={'domain':1} since at each step, 
each cpu has to get kpt_u[k].psit_nG[n] at a certain n and k.  If the 
system doesn't have enough kpoints to be parallelized,  for example, a 
slab that has 400 kpoints and 200 bands need 800 cpus, then I have to 
switch on parallelization over bands.

All the best,
Jun


Jussi Enkovaara wrote:
> On 2011-04-20 10:40, Jun Yan wrote:
>   
>> Hi, developers,
>>
>>       I have met a problem with eigensolver cg when I perform ground
>> state calculation with parallel = {'domain':1, 'nband':N}.
>>     
>
> Dear Jun,
> currently, the cg eigensolver does not support parallelization over bands, but I 
> think there should be better error message when one tries to do that.
>
> Best regards,
> Jussi
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