The ABINIT Users Mailing List ( CLOSED )

[Josef Zwanziger <jzwanzig@gmail.com>]

I think the trouble is that you are using irdwfk at the same time as
ndtset. I have had this problem before too. The "ird___" variables try
to read from a "filei" file, a name that would be the third line of
your input.files file. In ndtset mode, though, you are producing
output files with names like "foo_DS1_WFK", so "irdwfk" doesn't know
how to open it. The moral of the story is, when using ndtset, use
getwfk and getden and so forth to read in files, and when NOT using
ndtset, use ird___ and so forth. Actually, even in the non-ndtset
case, I guess you can use getwfk as long as you tell it the right
number to use. Sometimes if I need to restart a looped calculation but
don't want to re-run the ground state, say, I will re-name the
ground-state wfk with some high number, like fileo_DS49_WFK, and then
when I need it in ndtset mode, use "getwfk 49". That presumes that in
my file of files, I have the output root set as "fileo".

Hope the above is clear enough and makes sense--

Joe

Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Nuclear Magnetic Resonance Research Resource (NMR-3)
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.ca
jzwanzig@gmail.com, jzwanzig@dal.ca



On Thu, Jan 28, 2010 at 2:57 PM, Mohua Bhattacharya <mohua12@uga.edu> wrote:
> Hello,
>
> I am experiencing a problem with optimization of a simple pervoskite
> structure. I am using optcell = 0 for data set 1 and optcell = 2 for data
> set 2. The code crashes after the first set. I am including snippets of my
> input file and the relevant portions of  the log file. Could someone please
> help me with this?
> Thanks
> Mohua
>
>
> INPUT  FILE
>
> ndtset 2
>
> #Set 1 : Internal coordinate optimization
>
> optcell1 0  # modify nuclear positions but no cell shape and dimension
> optimization
> ionmov1 2
> ntime1 150
> tolmxf1 5.0d-7
> prtgeo1 1
>
>
> # Set 2 : Lattice parameter relaxation (including re-optimization of
> internal cordinates)
>
> restartxf 1
>
> irdwfk2 1  # Start with wave functions from data set 1
> getxred2 -1 # Start with reduced coordinates from dataset 1
>
> # automatic optimization block
>
>
>  ionmov2 2            #structural optimization by Broyden-Fletcher-Goldfarb-
> Shanno minimization
>  optcell2 2
>
>  ntime2  100
>  dilatmx2 1.9
>  tolmxf2  5.0d-7
>
>
> #Definition of the atom types
>
>  ntypat  3
>  znucl    19  41    8
>  typat   1*1 1*2  3*3
>
> #Position of the atoms in the unit cell
>
> xred 0.000  0.0000  0.0     # K atoms
>
>
>      0.500  0.5000  0.5000  # Nb atoms
>
>
>      0.000  0.5000  0.5     # O_I atoms
>
>
>      0.500  0.5  0.0        # O_II atoms
>
>
>      0.500  0.0  0.5        # O_III atoms
>
>
>
> # Definition of plane wave basis set
>
> ecut  30.0         # Maximal kinetic energy cut-off, in Hartree
> ecutsm 0.5
>
>
> #Exchange-correlation functional
>
> ixc 11             # GGA, Perdew-Burke-Ernzerhof GGA functional
>
>
> #Definition of the k-point grid
>
> kptopt 1          # Option for the automatic generation of k points, taking
>                   # into account the symmetry
>
> ngkpt 4 4 4       # KNbO3 is an insulator. So fewer k points are enough
>
> nshiftk 1
>
>
>
> shiftk 0.5 0.5 0.5
>
>
>
>
> #Definition of the SCF procedure
>
> diemac 4.0d0        #suitable for wide gap insulators
> nstep  150          # Maximal number of SCF cycles
> toldff 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)
>
>
>
>
>
>
> LOG FILE: at the end of the calculation of the first data set it says:
>
>
>
>
> P-0000           - hdr_check: checking restart file header for consistency -
> -P-0000
> -P-0000
> -P-0000         current calculation                         restart file
> -P-0000         -------------------                         ------------
> -P-0000
> -P-0000   calculation expects a wf_planewave    |  input file contains a
> wf_planewave
> -P-0000 . ABINIT  code version 5.3.5            |  ABINIT  code
> version)^P^A^@^@
> -P-0000
> -P-0000  hdr_check: BUG -
> -P-0000   input fform=         2 differs from disk file fform=         0.
> -P-0000
> -P-0000  leave_new : decision taken to exit ...
> -P-0000  leave_new : synchronization done...
> -P-0000  leave_new : exiting...