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ecut 25

ndtset      3

# Definition of parameters for the calculation of the KSS file
kssform1     3
nbandkss1   298       # Number of bands in KSS file (-1 means the maximum possible)
nband1      304       # Number of (occ and empty) bands to be computed
nbdbuf1      5
tolwfr1  1.0d-14     # Will stop when this tolerance is achieved 

# Calculation of the screening (epsilon^-1 matrix)
optdriver2  3        # Screening calculation
getkss2     -1       # Obtain KSS file from previous dataset
nband2      304       # Bands to be used in the screening calculation
ecutwfn2    12      # Cut-off energy of the planewave set to represent the wavefunctions. It would be more convenient to keep the default ecut value.
ecuteps2    15      # Cut-off energy of the planewave set to represent the dielectric matrix. It is important to adjust this parameter.
ppmfrq2    16.7 eV   # Imaginary frequency where to calculate the screening
awtr2       1        # Note : the default awtr 1 is better

# Calculation of the Self-Energy matrix elements (GW corrections)
optdriver3  4        # Self-Energy calculation
irdkss3     1       # Obtain KSS file from dataset 1
irdscr3     1       # Obtain SCR file from previous dataset
nband3      304       # Bands to be used in the Self-Energy calculation
ecutwfn3     18.0     # Planewaves to be used to represent the wavefunctions. It would be ore convenient to keep the default ecut value.
ecutsigx3    22.0     # Dimension of the G sum in Sigma_x. It would be better to keep the default ecut value.
                     # (the dimension in Sigma_c is controlled by ecuteps)
nkptgw3      1       # number of k-point where to calculate the GW correction
kptgw3   0.25 0.0  0.0
         0.25 0.25 0.0
         0.0  0.0  0.0

bdgw3       56  57     # calculate GW corrections for bands from 4 to 5
icutcoul3   3        # old deprecated value of icutcoul, only used for legacy

gwmem3 0
# Structural parameters
            acell      8.7776950718E+00  8.7776950718E+00  1.3977052910E+01 Bohr

rprim    1.000000000000000   0.000000000000000   0.000000000000000 
         0.000000000000000   1.000000000000000   0.000000000000000 
         0.000000000000000   0.000000000000000   1.000000000000 
       
natom    12  
ntypat   2  
typat    1 1 1 1 2 2 2 2 2 2 2 2  
znucl    52 8  
             xred      2.7500442791E-02  2.7500442791E-02  0.0000000000E+00
                       9.7249955721E-01  9.7249955721E-01  5.0000000000E-01
                       4.7249955721E-01  5.2750044279E-01  2.5000000000E-01
                       5.2750044279E-01  4.7249955721E-01  7.5000000000E-01
                       1.4357560587E-01  2.5931243009E-01  1.8486303230E-01
                       8.5642439413E-01  7.4068756991E-01  6.8486303230E-01
                       7.4068756991E-01  8.5642439413E-01  3.1513696770E-01
                       3.5642439413E-01  7.5931243009E-01  6.5136967701E-02
                       6.4357560587E-01  2.4068756991E-01  5.6513696770E-01
                       2.5931243009E-01  1.4357560587E-01  8.1513696770E-01
                       2.4068756991E-01  6.4357560587E-01  4.3486303230E-01
                       7.5931243009E-01  3.5642439413E-01  9.3486303230E-01

# Definition of the k-point grid
   kptopt    1
   nshiftk   1
   shiftk    0. 0. 0.
   ngkpt     4 4 4

istwfk  *1         # This is mandatory in all the GW steps.

# Use only symmorphic operations
symmorphi 1 # The current status GW is allow to use full symm?

nstep   200        # Maximal number of SCF cycles
#toldfe  1.0d-6    # Will stop when this tolerance is achieved on total energy
diemac  6.0      # Although this is not mandatory, it is worth to
  iscf 5