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Re: [abinit-forum] A problem about GW calculation


Chronological Thread 
  • From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] A problem about GW calculation
  • Date: Tue, 29 Jan 2008 09:33:57 +0100
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Hi,

Wich version of Abinit are you using ? Recent versions can stand much larger FFT grids (up to ~65000). May be upgrading to a newer version of Abinit would help ?

Best

PMA

On Jan 28, 2008 7:59 PM, Yusia Rosee <yrosee@gmail.com> wrote:
Dear All,

When I do the screening calculation in the GW calculation without using
the plasmon pole model, I get the following error:

......
timing point number   20
-cpu time  =       0.02 seconds
-real time =       0.06 seconds

setmesh: npwwfn =             6043 ; Max (m1,m2,m3) =     11    11    11
setmesh: npweps/npwsigx =     2801 ; Max (mm1,mm2,mm3) =     10    10    10
        addshell =    2
setmesh: using method 1 with aliasing_factor =   1

setmesh : finding a FFT mesh compatible with all the symmetries

setmesh : divisor mesh119119119

sizefft : ERROR-
nbest =     2049
is larger than any allowable FFT

leave_new : decision taken to exit ...


It seems related to the FFT grid. But when I decrease the cutoff
energies, I always get the same error.  So, how to solve this problem,
please?

Thank you very much!

Yusia




--
Pierre-Matthieu Anglade



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