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[Fabien Bruneval <fabien.bruneval@cea.fr>]

According to your input file, your values for the different "ecut"s are 
weird.
Please make sure that
ecut > ecutwfn > ecuteps,ecutsigx

This might solve your problem.

Fabien



On 10/22/2009 08:39 PM, Dev Sharma wrote:
> hi 2 all,
> i was trying to calculate the GW corrected band gap for YVO4 , but i 
> got the error as
>
> m_gsphere.F90:160:ERROR
>   G-shell not closed
>   Initial G vector   245/  344    -1   -2   -3 Rotated G vector     
> 1    2    3
>   Through sym   1 and itim   2
>
>  leave_new : decision taken to exit ...
>
> Please help.
> My Input file is below
>
>
> ndtset      3
>
> # Definition of parameters for the calculation of the KSS file
> nbandkss1   -1         # Number of bands in KSS file (-1 means the 
> maximum possible)
> nband1      100         # Number of (occ and empty) bands to be computed
> #istwfk1     10*1
>
> # Calculation of the screening (epsilon^-1 matrix)
> optdriver2  3        # Screening calculation
> getkss2     -1       # Obtain KSS file from previous dataset
> nband2      115       # Bands to be used in the screening calculation
> ecutwfn2    2.1      # Cut-off energy of the planewave set to 
> represent the wavefunctions
> ecuteps2    3.6      # Cut-off energy of the planewave set to 
> represent the dielectric matrix
> ppmfrq2    16.7 eV  # Imaginary frequency where to calculate the screening
> awtr2       0       # Note : the default awtr 1 is better
>
> # Calculation of the Self-Energy matrix elements (GW corrections)
> optdriver3  4        # Self-Energy calculation
> getkss3     -2       # Obtain KSS file from dataset 1
> getscr3     -1       # Obtain SCR file from previous dataset
> nband3      120       # Bands to be used in the Self-Energy calculation
> ecutwfn3     2.0     # Planewaves to be used to represent the 
> wavefunctions
> ecutsigx3     5.0     # Dimension of the G sum in Sigma_x
>                      # (the dimension in Sigma_c is controlled by npweps)
> nkptgw3      1                # number of k-point where to calculate 
> the GW correction
> kptgw3                       # k-points
>   0.0    0.000    0.000
> bdgw3       41  42             # calculate GW corrections for bands 
> from 4 to 5
>
>
> # Data common to the three different datasets
>
> acell 13.451637476  13.451637476  11.885054518
> angdeg  90 90 90
>
> #Definition of the atom types
> ntypat 3          # There r 3 type of atom
> znucl 39 23 8          # The keyword "znucl" refers to the atomic 
> number of the
>                   # possible type(s) of atom.  (39- Y, 23 -V  and 8-O)
>
>
> #Definition of the atoms
> natom 24
> typat 1 1 1 1 2 2 2 2  3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
> xangst
>              0.000000000   5.338725356    0.786162553
>              3.559150238   1.779575118    3.930812762
>              3.559150238   5.338725356    2.358487657
>              0.000000000   1.779575118    5.503137866
>              0.000000000   1.779575118    2.358487657
>              3.559150238   5.338725356    5.503137866
>              0.000000000   5.338725356    3.930812762
>              3.559150238   1.779575118    0.786162553
>              0.000000000   3.090765987    1.262891534
>              3.559150238   6.649916224    4.407541744
>              3.559150238   4.027534488    4.407541744
>              0.000000000   0.468384251    1.262891534
>              5.807109607   5.338725356    2.835216639
>              4.870341106   1.779575118    5.979866849
>              3.559150238   3.090765987    1.881758675
>              0.000000000   6.649916224    5.026408885
>              0.000000000   4.027534488    5.026408885
>              3.559150238   0.468384251    1.881758675
>              4.870341106   5.338725356    0.30943357
>              5.807109607   1.779575118    3.45408378
>              1.311190868   1.779575118    3.45408378
>              2.247959369   5.338725356    0.30943357
>              2.247959369   1.779575118    5.979866849
>              1.311190868   5.338725356    2.835216639
>
> # Definition of the k-point grid
> kptopt  1            # Option for the automatic generation of k points,
> nkpt    4
> ngkpt   2 2 2  # use 4 4 4
> nshiftk 1
> shiftk
>         0.0 0.0 0.5
> istwfk  24*1          # This is mandatory in all the GW steps.
>
> # Definition of the planewave basis set (at convergence 16 Rydberg 8 
> Hartree)
> ecut 2.0          # use 10 or more
>
> symmorphi 1
>
> # Definition of the SCF procedure
> nstep   100        # Maximal number of SCF cycles
> toldfe  1.0d-1    # Will stop when this tolerance is achieved on total 
> energy
> diemac  12.0      # Although this is not mandatory, it is worth to
>
>  iscf 5
>  nsym 1