The ABINIT Users Mailing List ( CLOSED )

[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

Hello David,

There is no problem running band structures with abinip - the k-point
parallelization is even more efficient than in the GS.

You are getting an error because the DEN file was generated with 5.7.3
and you are treating it (presumably with abinis) with a version 5.6.x.
Either run everything with abinip (5.7.3) or compile abinis 5.7.3, and
make sure there are no old copies of abinis in your path which are
being used instead of your latest version.

Matthieu


On Tue, May 12, 2009 at 3:36 AM, Aldo Humberto Romero
<aromero@qro.cinvestav.mx> wrote:
> Dear David
>
> are you sure you are not reading wavefunctions instead of densities?
> did the first jobs finished correctly and all DEN file was saved?
>
> In any case, I should point out that according with my experience,
> I have done electronic band structure calculations by using abinip,
> both in 5.6.x and 5.7.3.. noproblem.. are you sure your
> compilations passed all tests?
>
> BY the way, it is useful to do the electronic structure
> on the same run by using ndtset.
>
> Regards
>
> -aldo.
>
> PS it will be interesting to see a larger copy of your out file.
> At least I can not see any problem at this point.
>
>
> -> 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
> ->
> ->
> ->
> ->
>
>
> --
>
> Prof. Aldo Humberto Romero
> CINVESTAV-Unidad Queretaro
> Libramiento Norponiente 2000
> CP 76230, Queretaro, QRO, Mexico
> tel: 442 211 9909
> fax: 442 211 9938
>
> email: aromero@qro.cinvestav.mx
>        aldorome@gmail.com
> www: qro.cinvestav.mx/~aromero
>
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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