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[tangxin@student.dlut.edu.cn]

Dear abiniter:
    I tried to calculation the band gap of wurtzite ZnO. But the run always
broke in the dataset2 (it created the _KSS file). And the Error message is :
===================================================================
 Calculating and writing out Kohn-Sham electronic Structure file
 Using diagonalized wavefunctions and energies (kssform=1)

 Additional amount of memory required by "outstat" routine=  114.80 Mbytes.

 Sorting g-vecs for an output of states on an unique "big" PW basis.
 The inversion was not found in the symmetries list.
 - outstat - WARNING:
   GW prog. may give incorrect results !!
 - outstat - ERROR:
   Non-symmorphic operations still remain in the symmetries list
   Program does not stop but _KSS file will not be created...
==================================================================

Would anyone give me some idea. I isn't proficient in GW method.
And my input is listed:
-----------------------------------------------------------------
# ZnO
#
#

#Definition of unit cell

 acell 3.24927 3.24927 5.20544 angstrom    
 angdeg 90 90 120

#Denfinition of atom types

 ntypat 2           # two types
 znucl 8 30         # O Zn
                  
#Denfinition of atom
 natom 4           # 4 atoms in a cell
 natrd 2            #read 2 atoms
 typat 1 2          # O Zn
 xred               # REDUCES coordinate
   1/3 2/3 0.0
   1/3 2/3 0.38267   
 spgroup  186

#Definition of te occupation numbers
  occopt 4          
  tsmear  0.04

#Definition of the planewave basis set
 ecut 25              # Maximal kinetic energy cut-off

##READ psp
# npsp 2             # READ 2 psp
# ixc 1               # LDA

  
#Definition SCF procedure
 nstep 10         # maximal number of  SCF  circle
# toldfe 1.0d-8     # Will stop when, twice in a row, the difference 
                  # between two consecutive evaluations of total energy 
                  # differ by less than toldfe (in Hartree) 
 diemac 8.0        # Is ZnO semiconductor
# tolwfr  1.0d-10

#=======================================================
ndtset 2

# Dataset1: usual self-consistent ground-state calculation
# Definition of the k-point grid
 kptopt1 1       # automatic
 nkpt1 20
 ngkpt1  8 8 4   # this is the grid based on the promitive vectors
               # of the reciprocal space
 nshiftk1 1
 shiftk1 
     0.0 0.0 0.5
 toldfel  1.0d-6
 prtden1  1         # Print out density

# Dataset2: calculation of kss file
# Definition of k-points
 kpopt2  0
 nkpt2   21           # A set of 30 k-points containing Gamma
 kpt2
0.06250 0.06250 0.125
0.18750 0.06250 0.125
0.31250 0.06250 0.125
0.43750 0.06250 0.125
-0.43750 0.06250 0.125
-0.31250 0.06250 0.125
-0.18750 0.06250 0.125
-0.06250 0.06250 0.125
0.18750 0.18750 0.125
0.31250 0.18750 0.125
0.43750 0.18750 0.125
-0.43750 0.18750 0.125
-0.31250 0.18750 0.125
-0.18750 0.18750 0.125
0.31250 0.31250 0.125
0.43750 0.31250 0.125
-0.43750 0.31250 0.125
-0.31250 0.31250 0.125
0.43750 0.43750 0.125
-0.43750 0.43750 0.125
0.0 0.0 0.0

 istwfk2   21*1                    # Option needed for Gamma
 iscf2   -2             # Non self-consistent calculation
 getden2  -1             # Read previous density file
 tolwfr2  1.0d-1
 nband2  20
# nbandkss 100        # Number of bands to store in KSS file
nbndsto2 150
ncomsto2 250

 


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