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[Mohua Bhattacharya <mohua12@uga.edu>]

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