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["Chun Li " <chun.li@mf.mpg.de>]

Dear ABINIT users,

 

When I tried to calculate the band structure of ZnO, I got the following questions. I am a beginner, and really need your help. Thanks in advance.

 

1) After calculation, there are several information lines at the end of the log file:

 

================================================================================

 ----iterations are completed or convergence reached----

 outwf  : write wavefunction to file my3xo_DS2_WFK

 gstate : exiting

== END DATASET(S) ==============================================================

================================================================================

** Address Error **

End of diagnostics

 

What is the “address error”? I really have no idea.

 

2) In the output file, I found that the eigenvalues for nkpt are all negatives, between -6 and -18. And the values for gamma point I copied below:

 

These are the values for origin Gamma point:

kpt#   1, nband= 12, wtk=  1.00000, kpt=  0.0000  0.0000  0.0000 (reduced coord)

 -17.44482 -16.36490  -7.53498  -7.53498  -7.46884  -7.41847  -7.41847  -6.89014

  -6.89014  -6.81808  -6.66375  -6.66375

 

These are the values for the Gamma point in another cell:

kpt#  49, nband= 12, wtk=  1.00000, kpt= -0.5000  1.0000  0.0000 (reduced coord)

 -16.43801 -16.10491  -7.61727  -7.36561  -7.32466  -7.06549  -6.92935  -6.79830

  -6.75443  -6.71596  -6.64487  -6.49350

 

They are not identical, but I don’t know where the error is. Maybe I have given the wrong kptbounds??

 

The following is my input file. Hope someone can help me.

 

# ZnO

# Computation of the band structure.

# First, a SCF density computation, and then a non-SCF band structure calculation.

ndtset 2

#Dataset 1 : usual self-consistent calculation

ngkpt1  3 3 2 

prtden1  1        

toldfe1  1.0d-6

#Dataset 2 : the band structure

iscf2    -2

getden2  -1

kptopt2  -4

nband2   12

ndivk2   8 16 8 16      # 8, 16, 8 and 16 divisions of the 4 segments, delimited by 5 points.

kptbounds2  0.0    0.0     0.0  # Gamma point

                   0.0    0.0     1/2  # A point

                   0.0    1/2     1/2  # H point

                   0.0    1/2     0.0  # K point

                  -1/2    1.0     0.0  # Gamma point in another cell.

prtvol2  10

tolwfr2  1.0d-12

enunit2  1            

#Definition of the unit cell

acell   6.15956186  6.15956186  9.83980322   

angdeg  90 90 120

#Definition of the atom types

ntypat 2         

znucl 30 8      

#Definition of the atoms

natom 4          

typat 1 2 1 2

xred           0.0  0.0  0.0    

                 0.0  0.0  0.3820 

                 1/3  2/3  1/2   

                 1/3  2/3  0.8820 

#Definition of the planewave basis set

ecut   48.0         

#Definition of the SCF procedure

nstep  60         

diemac 9.0      

 

Any advice will be important for me.

 

Best regards.

 

Chun Li