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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

Using one of the latest version of Abinit with you first input file
seems to work perfectly. Does your version of Abinit passes all the
self-tests ? Also, are you sure you have enough free space on your
computer to run the calculation and write the KSS file ?

regards

PMA

On Tue, Aug 5, 2008 at 12:24 PM,  <manhquank9@gmail.com> wrote:
> Dear Abinit users
>
> I am learning about the band gap of TiO2. I have read the GW approximation
> tutorial and have finished it. But when I tested with TiO2, there are some
> problems
>
> 1. When only add only nbandkss -1 to get KSS file, abinit only read input 
> file,
> stop and return no error
>
> # Computation of the total energy
>
> #Definition of the k-point grids
> kptopt 1          # Option for the automatic generation of k points, taking
> into account the symmetry
> nshiftk 1
> shiftk 0.5 0.5 0.5
> ngkpt 2 2 2
> nbandkss -1
>
> #Definition of the unit cell
> acell 8.6814 8.6814 5.5917
>
> #Definition of the atom types
> ntypat 2          # There is only one type of atom
> znucl 22 8       # The keyword "znucl" refers to the atomic number of the
>                      # possible type(s) of atom. The pseudopotential(s)
>                      # mentioned in the "files" file must correspond
>                      # to the type(s) of atom.
>
>
> #Definition of the atoms
> natom 6           # There are six atoms
> typat 1 1 2 2 2 2
> xangst 0.000 0.000 0.000
>       2.297 2.297 1.480
>       1.400 1.400 0.000
>       3.194 3.194 0.000
>       0.897 3.697 1.480
>       3.697 0.897 1.480
> #Definition of the planewave basis set
> ecut  40.0         # Maximal kinetic energy cut-off, in Hartree
>
> #Definition of the SCF procedure
> nstep 100         # Maximal number of SCF cycles
> diemac 12.0       # Although this is not mandatory, it is worth to
>                  # precondition the SCF cycle. The model dielectric
>                  # function used as the standard preconditioner
>                  # is described in the "dielng" input variable section.
>                  # Here, we follow the prescription for bulk silicon.
> toldfe 1e-6
> ixc 11
>
> Second, when I only change some numbers from the tgw1_9.in (Tutorial) just 
> to
> fit with TiO2, abinit only read input file, stop and return no error
>
> # Calculation of the GW correction to the direct band gap in Gamma
> # Dataset 1: ground state calculation
> # Dataset 2: calculation of the kss file
> # Dataset 3: calculation of the screening (epsilon^-1 matrix for W)
> # Dataset 4: calculation of the Self-Energy matrix elements (GW corrections)
>
> ndtset      4
>
> kptopt   1            # Option for the automatic generation of k points
> ngkpt    2 2 2        # Density of k points
>
> # Dataset1: usual self-consistent ground-state calculation
> # Definition of the k-point grid
> nkpt1    3
> nshiftk1  1
> shiftk1  0.5 0.5 0.5  # This grid is the most economical
> prtden1  1              # Print out density
>
>
> # Dataset2: calculation of kss file
> # Definition of k-points
> nkpt2    14                # A set of 14 k-points containing Gamma
> nshiftk2  4
> shiftk2  0.0 0.0 0.0    # This grid contains the Gamma point
>         0.0 0.5 0.5
>         0.5 0.0 0.5
>         0.5 0.5 0.0
> istwfk2  14*1                    # Option needed for Gamma
> iscf2    -2             # Non self-consistent calculation
> getden2  -1             # Read previous density file
> nband2   40
> nbandkss2 100           # Number of bands to store in KSS file
>
> # Dataset3: Calculation of the screening (epsilon^-1 matrix)
> optdriver3  3        # Screening calculation
> getkss3     -1       # Obtain KSS file from previous dataset
> nband3      40       # Bands to be used in the screening calculation
> ecutwfn3    3.6      # Planewaves to be used to represent the wavefunctions
> ecuteps3    6.0      # Dimension of the screening matrix
> ppmfrq3    16.7 eV  # Imaginary frequency where to calculate the screening
>
> # Dataset4: Calculation of the Self-Energy matrix elements (GW corrections)
> optdriver4  4        # Self-Energy calculation
> getkss4     -2       # Obtain KSS file from dataset 1
> getscr4     -1       # Obtain SCR file from previous dataset
> nband4      100      # Bands to be used in the Self-Energy calculation
> ecutwfn4    5.0      # Planewaves to be used to represent the wavefunctions
> ecutsigx4   6.0      # Dimension of the G sum in Sigma_x
>                     # (the dimension in Sigma_c is controlled by npweps)
> nkptgw4      1                # number of k-point where to calculate the GW
> correction
> kptgw4                       # k-points
>  0.000    0.000    0.000    # (Gamma)
> bdgw4       24  25             # calculate GW corrections for bands from 4 
> to 5
>
> #Definition of the unit cell
> acell 8.6814 8.6814 5.5917
>
> #Definition of the atom types
> ntypat 2          # There is only one type of atom
> znucl 22 8          # The keyword "znucl" refers to the atomic number of the
>                  # possible type(s) of atom. The pseudopotential(s)
>                  # mentioned in the "files" file must correspond
>                  # to the type(s) of atom.
>
> #Definition of the atoms
> natom 6           # There are six atoms
> typat 1 1 2 2 2 2
> xangst 0.000 0.000 0.000
>       2.297 2.297 1.480
>       1.400 1.400 0.000
>       3.194 3.194 0.000
>       0.897 3.697 1.480
>       3.697 0.897 1.480
>
> #Definition of the planewave basis set
> ecut  40.0         # Maximal kinetic energy cut-off, in Hartree
>
> #Definition of the SCF procedure
> nstep 100         # Maximal number of SCF cycles
> diemac 12.0       # Although this is not mandatory, it is worth to
>                  # precondition the SCF cycle. The model dielectric
>                  # function used as the standard preconditioner
>                  # is described in the "dielng" input variable section.
>                  # Here, we follow the prescription for bulk silicon.
> toldfe  1.0d-6
>
> # Use only symmorphic operations
> symmorphi 0
>
> # This line added when defaults were changed (v5.3) to keep the previous, 
> old
> behaviour
>  iscf 5
>
> And third, I have used Abinit in Linux and Windows and tried to do the GW
> Tutorial, but sometimes, Abinit run and stop without error. Do abinit have 
> some
> bugs with GW approximation?
>
> Best regarded
> Quan Phung Manh
> --
> Quan Phung Manh
> Khoa Hoa hoc - Dai hoc Khoa hoc tu nhien
> ĐT: 0906263816



-- 
Pierre-Matthieu Anglade