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[Celin Lambert <celinl1981@yahoo.com>]

Dear Dr. Verstraete, Dr. Mohr and abinit users,

 

I did try to share the documents in the "shared documents" but I failed to do it. That was why I asked to send the files in another way, I am sorry anyway.

 

Enclosed I have put the input file for the optimization and the band structure calculation. The problem with the bandstructure is that when I plot it with xmgrace the lines are far from normal and I can see no gaps in gamma point !!! I hope you can tell me where I am going wrong in the input file. I will keep my question on response function for later.

 

Regards,

Celin

 

PS. I have put the optimized results in the band structure input file.

********************************

#Bulk ZnO (hexagonal) structure
#Structural optimization run
  #prtvol -1
   ndtset   2      
# Set 1 : Internal coordinate optimization

  ionmov1   2     
   ntime1   200     
  tolmxf1   1.0e-6 
                   
# Set 2 : Lattice parameter relaxation (including re-optimization of
#         internal coordinates)

 dilatmx2   1.05 
 getxred2   -1   
  getwfk2   -1   
  ionmov2   3    
   ntime2   480
 optcell2   2 
  tolmxf2   1.0e-6
 strfact2   100      

 

#Common input data

#Starting approximation for the unit cell
  acell   6.14160993 6.14160993 9.83413480

  angdeg 90 90 120

#Definition of the atom types and atoms
 ntypat   2
  znucl   30 8
  natom   4
  typat   1 1 2 2

#Starting approximation for atomic positions in REDUCED coordinates
#based on ideal tetrahedral bond angles
   xred   1/3  2/3  0.0
          2/3  1/3  0.5
          1/3  2/3  0.375
          2/3  1/3  0.875

#Gives the number of bands, explicitely (do not take the default)
  nband   26
  wfoptalg  1
  nbdblock  2
  timopt    2

#Definition of the plane wave basis set
   ecut   60          
 ecutsm   0.5           
#Definition of the k-point grid
 kptopt   1             
  kptrlatt 6  0  0
           0  6  0
           0  0  3         
nshiftk   1             
 shiftk   0.0 0.0 0.5                    
                      
#Definition of the self-consistency procedure
 iprcel  45
   iscf   7            
  nstep   800          
 tolvrs   1.0d-18      
********************************                      
 # Computation of the band structure.
# First, a SCF density computation, then a non-SCF band structure calculation.
#prtvol -1
ndtset 2

#Dataset 1 : usual self-consistent calculation
kptopt1 1       
nshiftk 1             
shiftk   0.0 0.0 0.5
kptrlatt  6  0  0
             0  6  0
             0  0  3
prtden1  1       
toldfe1  1.0d-6

#Dataset 2 : the band structure
iscf2    -2
getden2  -1
kptopt2  -7
nband2   26
ndivk2  17 10 17 10 17 10 17
kptbounds2 
 0.0  0.0  1/2 #A
 1/2  0.0  1/2 #L
 1/2  0.0  0.0 #M
 0.0  0.0  0.0 #G
 0.0  0.0  1/2 #A
 1/3  1/3  1/2 #H
 1/3  1/3  0.0 #K
 0.0  0.0  0.0 #G
                 

tolwfr2  1.0d-12
enunit2  1            

#Definition of the unit cell
acell 6.0445515498E+00  6.0445515498E+00  9.7636020902E+00 Bohr    
angdeg 90 90 120

#Definition of the atom types
ntypat 2        
znucl 30 8                             

#Definition of the atoms
natom 2         
typat 2*1 2*2        
xred        3.3333333333E-01  6.6666666667E-01 -1.8148235618E-03
              6.6666666667E-01  3.3333333333E-01  4.9818517644E-01
              3.3333333333E-01  6.6666666667E-01  3.7681482356E-01
              6.6666666667E-01  3.3333333333E-01  8.7681482356E-01

#Definition of the planewave basis set
ecut 60       
#Definition of the SCF procedure
nstep 500        
iprcel 45     

                    

 

 

---

From: matthieu verstraete <matthieu.jean.verstraete@gmail.com>
To: forum@abinit.org
Sent: Wednesday, November 12, 2008 3:14:21 PM
Subject: Re: [abinit-forum] optimization result in bandstructure

Your question is not at all clear: which response function, which band structure, and what was wrong with it.

And, as usual, this is true for EVERYONE on forum (me too!), please follow the nettiquette (http://www.abinit.org/community/?text=netiquette) and provide us with all your relevant system details.

Matthieu

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500