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[Martin Häufel <martin.haeufel@googlemail.com>]

Dear Mohua Bhattacharya,

acc. to the Abinit website:

  "Presently, one cannot restart a calculation with a non-zero optcell 
value from the (x,f) history of another run with a different non-zero 
optcell value. There are still a few problems at that level. Starting a 
non-zero optcell run from a zero optcell run should work."

Reference: 
http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/varrlx.html#restartxf

Try leaving out both "restartxf 1" and "getwfk2 1".

Best regards,

Martin Haeufel
TU Munich, WSI (T33)
www.wsi.tum.de

On 02.02.2010 00:31, Mohua Bhattacharya wrote:
> Hello,
>   I have been trying to optimize a perovskite structure using optcell 0
> and optcell 1. The first data set completes successfully and the second
> data set hangs after a little while. Here is a snippet of my input file
> and the end portion of the log file.Please let me know if you have any
> suggestions. Thank you very much for your time. Regards
> 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
> dilatmx1 2.0
> tolmxf1 5.0d-7
> prtgeo1 1
>
>
> # Set 2 : Lattice parameter relaxation (including re-optimization of
> internal cordinates)
>
> restartxf 1
>
> getwfk2 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 2.0
>   tolmxf2  5.0d-7
>
>
> ****************************************************************************************************************************************
>
> end portion of the log file:
>
>
> hdr_check:  Wavefunction file is OK for direct restart of calculation
> -P-0000
> ================================================================================
>    wfsinp : enter
> -P-0000  initwf : disk file gives npw= 27156 nband=    21 for k pt
> number=    1
> -P-0000  initwf :    21 bands have been initialized from disk
> -P-0000  leave_test : synchronization done...
>   wfsinp: loop on k-points and spins done in parallel
>   pareigocc : MPI_ALLREDUCE
> -P-0000  leave_test : synchronization done...
>   wfsinp: loop on k-points done in parallel
> -P-0000  leave_test : synchronization done...
>   newkpt: loop on k-points done in parallel
>   pareigocc : MPI_ALLREDUCE
>
>
>   gstate : reading   0 (x,f) history pairs from input wf file.
>   setup2: Arith. and geom. avg. npw (full set) are   27116.000   27115.994
>   symatm: atom number    1 is reached starting at atom
>     1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
>     1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
>   symatm: atom number    2 is reached starting at atom
>     2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
>     2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
>   symatm: atom number    3 is reached starting at atom
>     3  3  3  3  3  3  3  3  5  5  5  5  5  5  5  5  5  5  5  5  5  5  5  5
>     3  3  3  3  3  3  3  3  4  4  4  4  4  4  4  4  4  4  4  4  4  4  4  4
>   symatm: atom number    4 is reached starting at atom
>     4  4  4  4  4  4  4  4  4  4  4  4  4  4  4  4  3  3  3  3  3  3  3  3
>     5  5  5  5  5  5  5  5  5  5  5  5  5  5  5  5  3  3  3  3  3  3  3  3
>   symatm: atom number    5 is reached starting at atom
>     5  5  5  5  5  5  5  5  3  3  3  3  3  3  3  3  4  4  4  4  4  4  4  4
>     4  4  4  4  4  4  4  4  3  3  3  3  3  3  3  3  5  5  5  5  5  5  5  5