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[Yusia Rosee <yrosee@gmail.com>]

Hello, dear Prof. Gonze,

I am attaching the input files for calculating the KSS and SCR files. 
Thank you very much!

Yusia


Xavier Gonze wrote:
> Dear Yusia Rosee,
>
> Although Pierre-Matthieu has indeed discovered  a too low limit for 
> the FFT
> size in the GW part of ABINIT, I think that there is another problem 
> inside your input file.
> Could you send it ?
>
> Xavier
>
> On 28 Jan 2008, at 19:59, Yusia Rosee 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

# Create the KSS file

kssform     3
nbandkss   200

nband      8
prtwf      0

#Definition of occupation numbers
#occopt 3
#tsmear 0.05

#Definition of the unit cell
acell 22.487741 22.487741 22.487741

#Definition of the atom types
ntypat 2       
znucl 14 1     

#Definition of the atoms
natom 5  
typat 1 4*2  
xcart             # Reduced coordinate of atoms 
     9.4486306   9.4486306   9.4486306 
    11.0743720  11.0743720  11.0743720 
     7.8228893   7.8228893  11.0743720 
     7.8228893  11.0743720   7.8228893 
    11.0743720   7.8228893   7.8228893 

#Definition of the planewave basis set
ecut  5.0

#Definition of the k-point grid
kptopt      1        
ngkpt       1  1  1

#64 k points
nshiftk     1      
shiftk      0.  0.  0. 
istwfk     8*1
#256 k points
#nshiftk 4
#shiftk 0 0 0   1/2 1/2 0   1/2 0 1/2  0 1/2 1/2
#istwfk     19*1

#Definition of the SCF procedure
nstep 50          
toldfe 1.0d-8     

prtvol     5
enunit     1
#Parameter for the screening calculation
optdriver    3
gwcalctyp    2
nband       100
ecuteps     3.0
ecutwfn     4.0
 
nfreqim      8
nfreqre     10
freqremax    1. 


#Definition of the unit cell
acell 22.487741 22.487741 22.487741

#Definition of the atom types
ntypat 2       
znucl 14 1     

#Definition of the atoms
natom 5  
typat 1 4*2  
xcart             # Reduced coordinate of atoms 
     9.4486306   9.4486306   9.4486306 
    11.0743720  11.0743720  11.0743720 
     7.8228893   7.8228893  11.0743720 
     7.8228893  11.0743720   7.8228893 
    11.0743720   7.8228893   7.8228893 

#Definition of the planewave basis set
ecut  5.0

#Definition of the k-point grid
kptopt      1        
ngkpt       1  1  1

#64 k points
nshiftk     1      
shiftk      0.  0.  0. 
istwfk     8*1
#256 k points
#nshiftk 4
#shiftk 0 0 0   1/2 1/2 0   1/2 0 1/2  0 1/2 1/2
#istwfk     19*1

#Definition of the SCF procedure
nstep 50          
toldfe 1.0d-8     

prtvol     5
enunit     1