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[ธนูสิทธิ์ บุรินทร์ประโคน <thanusit@kku.ac.th>]

Dear Brian

The problem may be due to the k-point specified in GW calculation(dataset4: kptgw4) was not one of the k-points created during the KSS file genneration (dataset2). If this is the case, you may need to adjust the parameter "shiftk2" so that the required k-point for GW calculation is included in the KSS file. For a quick check, you can set "kptgw4" equal to one of the kpts existing in the current dataset2 and see if the run can get through the screening calcultion.

Hope this help.

Thanusit Burinprakhon


On June 3, 2009 9:44:25 PM ICT, "Brian Hunter" <brianhunter2010@yahoo.com>, "Brian Hunter" <brianhunter2010@yahoo.com> wrote:

Dear Abiniter,

 

When I perform GW calculation for  TiO2, I got a strange thing that calculation aborted  at "SCREENING: Calculation of the susceptibility and dielectric matrices" without any error message.  Would you like to help me to have a look at my input file and guide me what happen in my file? Thank you very much.

 

Best,

 

Brian

 

PS,Here is my input file,

1) input file

# Crystalline TiO2

# 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

# Dataset1: usual self-consistent ground-state calculation
# Definition of the k-point grid
nkpt1    11
nshiftk1  1
nband1    16
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    26             # A set of 19 k-points containing Gamma
nshiftk2  1
shiftk2   0.00   0.00   0.75                  
istwfk2  26*1                    # Option needed for Gamma
iscf2    -2             # Non self-consistent calculation
getden2  -1             # Read previous density file
nband2   32
nbandkss2 400        # 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      150      # Bands to be used in the screening calculation
ecutwfn3    15.0     # Planewaves to be used to represent the wavefunctions
ecuteps3    15.0     # 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      250      # Bands to be used in the Self-Energy calculation
ecutwfn4    15.0      # Planewaves to be used to represent the wavefunctions
ecutsigx4    18.0      # Dimension of the G sum in Sigma_x
nkptgw4      1                # number of k-point where to calculate the GW correction
kptgw4                       # k-points
  0.000    0.000    7/16     # (Gamma)
bdgw4       16  17           # calculate GW corrections for bands from 4 to 5

# Definition of the unit cell: fcc
acell  7.1063221588  7.1063221588  17.839952930
angdeg  90  90  90
spgroup 141
brvltt -1
chkprim 0
# 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 
 natrd  2
# Definition of the atoms
natom 6           # There are two atoms
typat  1 2        # They both are of type 1, that is, Silicon.
xred              # Reduced coordinate of atoms
      0.00  0.00  0.00
      0.00  0.00  0.20759974608

# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 22.0          # Maximal kinetic energy cut-off, in Hartree

# Use only symmorphic operations
symmorphi 0
# 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.
tolwfr  1.0d-10  

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

2) output file

....

 test on the normalization of the wavefunctions
 min sum_G |a(n,k,G)| =  0.990435
 max sum_G |a(n,k,G)| =  0.999922
 test on the orthogonalization of the wavefunctions
 min sum_G a(n,k,G)* a(n",k,G) =  0.000000
 max sum_G a(n,k,G)* a(n",k,G) =  0.005506

 setmesh: mesh size selected =  24x 24x 24
 setmesh: total size of FFT array nr =    13824

 number of q-points found       54
 find q-points q = k - k1 and translate in first BZ

3) log file

 

.....

 

  221 0.500 0.500-0.313  0.500 0.500-0.687 -0.313-0.687 0.500 -0.687-0.313 0.500
  225-0.250 0.500-0.313  0.500-0.250 0.063 -0.500 0.250 0.313 -0.313 0.063 0.500
  229 0.250-0.500-0.063  0.063-0.313-0.250  0.313-0.063 0.250 -0.063 0.313-0.500
  233 0.250-0.500 0.313 -0.500 0.250-0.063  0.500-0.250-0.313  0.313-0.063-0.500
  237-0.250 0.500 0.063 -0.063 0.313 0.250 -0.313 0.063-0.250  0.063-0.313 0.500
  241 0.000 0.000-0.063  0.000 0.000 0.063 -0.063 0.063 0.000  0.063-0.063 0.000
  245-0.250 0.250-0.063  0.250-0.250 0.063 -0.250 0.250 0.063 -0.063 0.063 0.250
  249 0.250-0.250-0.063  0.063-0.063-0.250  0.063-0.063 0.250 -0.063 0.063-0.250
  253 0.500 0.500-0.063  0.500 0.500-0.937 -0.063-0.937 0.500 -0.937-0.063 0.500
 
 timing point number   50
-cpu time  =       3.17 seconds
-real time =       3.35 seconds

 number of q-points found       54
 find q-points q = k - k1 and translate in first BZ

4) the runnig aborted without any warning or error message in log file.