The ABINIT Users Mailing List ( CLOSED )

[Mohua Bhattacharya <mohua.simoom@gmail.com>]

Hi Martin,
Thank you very much for your help. It worked. What confuses me that the same input file with restartxf 1 and getwfk2 1 worked for the optimization of a different structure with optcell 0 and optcell 1. Thanks again.
Regards
Mohua

2010/2/1 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