The ABINIT Users Mailing List ( CLOSED )

["David M. Wood" <dmwood@mines.edu>]

Greetings all!

I've been having problems with abinis reading a DEN file generated by  
abinip 5.7.3 (compiled with openmpi version 1.3.2) in a previous SCF  
run, in order to compute bands.  I understand that abinis (not abinip)  
should be used for band structure runs, but abinis complains:

 ioarr: reading density data
 ioarr: file name is scfo_DS1_DEN

 hdr_io : ERROR -
  The first line of the (WF, DEN or POT) file read in unit   9 is  
erroneous.
  headform is       57, while it should be 23, 34, 40, 41, 42, 44, 53  
or 56.
  Action : check the correctness of your file.

I'm doing slab calculations for [001]-oriented ZnO.  I have used the  
DEN file with cut3d with no problems and the XCrySDEN files cut3d  
produces look fine.

I'm hoping I'm doing something obviously wrong, but have not detected  
my error yet.  I'm ashamed that I haven't gone digging in the source  
code, but HAVE googled the issue of headform errors in ABINIT without  
success.  I'm hoping that an expert will spot my blunder....

Many thanks!

--DMW

Below are what I regard as relevant portions of input files to  
generate the SCF DEN file, then
to do the band structure:

=====INPUT FILE to GENERATE SCF DEN: BEGINNING =====

#CRUCIAL: Need this to put proper headers in DEN file produced.
ionmov 0
prtden 1
getwfk -1         # This is to speed up the calculation,
acell 2*6.0440241206E+00 19. #
angdeg 90 90 120  #angs between ptv 2-3, 1-3, 1-2; NO rprim must be used
ntypat 2          # There are 2 types of atom
znucl 30 8  # Zn O The keyword "znucl" refers to the atomic number of  
the
natom 6           # There are 6 atoms in the 3-bilayer primm cell
typat 1 1 1 2 2 2        # They are of 1 of type 1, 1 of type 2, and 1  
of type 3
xcart # This keyword indicate that the location of the atoms
      # will follow, one triplet of number for each atom
  # coords in terms bohr, in cartesian, using a,c from bulk
0.0 0.0 0.0 # Zn1
3.0220120603  1.7447594765085006  4.88237195575 #Zn2
0.  0.  9.7647439115  #Zn3
0. 0. 3.697081463936414 #O1
3.0220120603  1.7447594765085006 8.579453419686415 #O2
0.  0. 13.461825375436414 #O3

=====END  of INPUT FILE to GENERATE SCF DEN=====



==== INPUT FILE to READ DEN FILE, COMPUTE BANDS: BEGINNING =====

getwfk -1 #Get previous wavefunc to speed up calc
getden -1 # use output density from previous run

# setup band run
iscf -2 #non scf: so no kptrlatt needed; band run

kptopt -7 #define 7 segments downstream
ndivk 20 20 20 20 20 20 20 #20 divisions per segment
#A= (0,0,1/2)
#M =(1/2,0,0)
#K=(1/3,1/3,0)
#H=(1/3,1/3,1/2)
#L=(1/2,0,1/2)
#Sequence: A-L-M-Gamma-A-H-K-Gamma: 7 segments
kptbounds 0. 0. 0.5 #A point
           0.5 0 0.5 #L point
           0.5 0. 0. #M point
           0. 0. 0. #Gamma
           0. 0. 0.5 # A again
           1/3 1/3 0.5 # H
           1/3 1/3 0. # K
           0. 0. 0. #Gamma
nband 40 #Added 7 May 09
==== INPUT FILE to READ DEN FILE, COMPUTE BANDS: END =====


Thanks again,
DMW


David M. Wood
dmwood@Mines.EDU