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["Xu Qiang" <XuQiang@ntu.edu.sg>]

Dear All,

 

I tried to calculate the Sn band structure using GW correction.  The following is my test  input file:

 

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# 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    4 4 4        # Density of k points

nspinor 2

 

# Dataset1: usual self-consistent ground-state calculation
# Definition of the k-point grid
nkpt1    10
nshiftk1  4
shiftk1  0.5 0.5 0.5  # This grid is the most economical
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5
prtden1  1         # Print out density

# Dataset2: calculation of kss file
# Definition of k-points
nkpt2    19             # A set of 19 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  19*1                    # Option needed for Gamma
iscf2    -2             # Non self-consistent calculation
getden2  -1             # Read previous density file
nband2   20

nbandkss2 100        # Number of bands to store in KSS file

kssform   3

 

# Dataset3: Calculation of the screening (epsilon^-1 matrix)
optdriver3  3        # Screening calculation
getkss3     -1       # Obtain KSS file from previous dataset
nband3      50       # 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

inclvkb3   0

 

# 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       8  9             # calculate GW corrections for bands from 4 to 5

# Definition of the unit cell: fcc
acell  3*12.2435        # This is equivalent to   10.217 10.217 10.217
rprim  0.0  0.5  0.5   # FCC primitive vectors (to be scaled by acell)
       0.5  0.0  0.5
       0.5  0.5  0.0

# Definition of the atom types
ntypat  1         # There is only one type of atom
znucl 50          # 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. Here, the only type is Silicon.

# Definition of the atoms
natom 2           # There are two atoms
typat  1 1        # They both are of type 1, that is, Silicon.
xred              # Reduced coordinate of atoms
      0.0  0.0  0.0
      0.25 0.25 0.25

# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 8.0          # Maximal kinetic energy cut-off, in Hartree

# Use only symmorphic operations
symmorphi 0

# Definition of the SCF procedure
nstep   10        # 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.
tolwfr  1.0d-10

# This line added when defaults were changed (v5.3) to keep the previous, old behaviour
  iscf 5

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The pseudopotential is 50sn.4.hgh. The log file shows that:

 

  Unknown:^@^@^@^@^@^@^@^@^@^@ BUG-
  nspden and nspinor=1 not implemeted yet
  Action : contact ABINIT group.

I don't find relational help and tutorial in ABINITweb. Can you help me with this issue?

 

Regards

 

 

Qiang Xu

Division of Microelectronics

School of Electrical & Electronic Engineering
Nanyang Technological University
Singapore