The ABINIT Users Mailing List ( CLOSED )

[Yong Liu <occupierliu@yahoo.com.cn>]

Dear Abiniters:

      In the tutorial of GW calculation, the the changing of parameter "ppmfrq" will not change the results if it is set bigger than "omega_plasma" in the screening part of the output files. But in my case, it seems not like this. Is there anything I missed? The input file are followed. By the way the pesudopotential files downloaded from the abinit homepage are 82pb.pspnc, 8o.pspnc, 22ti.pspnc.

     Thanks a lot in advance.

 

# Calculate the GW correction to Band Gap of PT structure (No.99, P4mm)
# 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
     ngkpt     10 10 10
   
# Dataset1: usual self-consistent ground-state calculation
# Definition of the k-point grid
   prtden1     1
   tolvrs1     1.0d-18
  
# Dataset2: calculation of kss file
# Definition of k-points
   kptopt2     0
     nkpt2     1
      kpt2     0.0  0.0  0.0 # Gamma point
   istwfk2     1
     iscf2    -2
   getden2     1
 nbandkss2     648
  kssform2     1
    nband2     27
   tolwfr2     1.0d-12
  
# Dataset3: Calcul! ation of the screening (epsilon^-1 matrix)
optdriver3     3
   getkss3    -1
    nband3     250
  ecutwfn3     33.6
  ecuteps3     25.0
   ppmfrq3     76.0 ev
 
# Dataset4: Calculation of the Self-Energy matrix elements (GW corrections)
optdriver4     4
   getkss4    -2
   getscr4    -1
    nband4     200
  ecutwfn4     38.0
 ecutsigx4     42.0
   nkptgw4     1
    kptgw4    
               0.0  0.0  0.0 # Gamma point
     bdgw3    ! 13 14  

# Definition of the unit cell: fcc
     acell     7.301513  7.301513  7.5110629788
     rprim     1.0  0.0  0.0
               0.0  1.0  0.0
               0.0  0.0  0.1
    ntypat     3
     znucl     82 8 22
     natom     5
     typat     1 3 2 2 2
      xred     0.0000000000E+00  0.0000000000E+00  1.3058247087E-04
               5.0000000000E-01  5.0000000000E-01  4.6897259974E-01
               5.0000000000E-01  5.0000000000E-01  9.2433390651E-01
               5.0000000000E-01  0.0000000000E+00  4.0854373851E-01
               0.0000000000E+00  5.0000000000E-01  4.0854373851E-01
      ecut     50
    ecutsm     0.5
     nstep     150
    diemac     6.0

# Use only symmorphic operations
 symmorphi     0

Sincerely.
Yong Liu

-------------------------------------------------------------------------------------
Yong Liu,
Institute of Inorganic Materials,
Depa!
 rtment of
 Materials Science and Engineering,
Zhejiang University,PR China
Doctoral student

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