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[Mohua Bhattacharya <mohua12@uga.edu>]

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...