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[Brian Hunter <brianhunter2010@yahoo.com>]

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.