The ABINIT Users Mailing List ( CLOSED )

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

Hi,

It may be worth posting the details of operations (files (psp),
compilers, commands) that lead to the crash in case this is not a
known bug.

regards

PMA

On Fri, Aug 29, 2008 at 5:53 PM, Quan Phung Manh <manhquank9@gmail.com> wrote:
> Hi.
> I have found the problem. That is the pseudopotential file. I don't
> understand why because I can run GS calculation normally with these
> pseudopotential files. I have changed pseudopotential file and now can run
> GW.
>
> Best Regarded
> Quan Phung Manh
>
> 2008/8/25 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
>
>
>
> --
> Quan Phung Manh
> Khoa Hoá học - ĐH Khoa học tự nhiên - 19 Lê Thánh Tông Hà Nội
> ĐT: 0906263816
>



-- 
Pierre-Matthieu Anglade