The ABINIT Users Mailing List ( CLOSED )

[<jimprtlnd01@gmail.com>]

THIS IS ALMOST EXACTLY the behavior I'm seeing.  Please continue to look into
this.  I get constant hangs (where it stops updating the log files) and
SEGMENTATION FAULTS galore.

I am running on a 8-core Mac Pro.  I have tried gfortran, and intel 
compilers. 
I have tried 5.4.4, 5.5.4, and 5.6.2.  I have tried multiple input files.

All exhibit similar behavior.  Hang or segmentation fault.  Usually if I let
the hang run for a couple of hours, it eventually crashes with a seg fault.

I can sometimes get it through Broyden Step 0, but only by changing my input
file, lowering ecut to 20 or something like that.

Please please let me know what I can do to help track this down.  I'm running
very similar molecules, like Fe3O4, Cu2O.

I will include an input file for completeness.  I can provide any more
information, and will be HAPPY to work with someone to track this down and get
it fixed.  I am an experienced software developer, so I think I can be a lot 
of
help with running tests and tracking this bug.

It's preventing me from using ABINIT to accomplish anything.

One more thing.  In this particular instance, a dilatmx of 1.2 caused it not 
to
crash.  But, instead it exited with an error saying it needed at least dilatms
of 1.58.  So you see my dilemma...

******* Input file


  kptopt   1            # Automatic generation of k points, taking
                             # into account the symmetry
  tolvrs   1.0d-12      # SCF stopping criterion
  iscf   5            # Self-consistent calculation, using algorithm 5

 
#######################################################################
#Common input variables

 chkprim  0 

#Definition of the atom types
acell   3*4.252 angstrom
 ntypat   2
 znucl  8 29 
 natom   9
 typat 1 2 2 1 1 2 1 2 1 
 xangst               1.265   1.054   -0.917
               2.604   0.846   0.438
               -0.211   2.047   -0.208
               3.944   0.638   1.793
               -1.69   3.043   0.503
               0.658   -0.672   -1.487
               0.05   -2.403   -2.059
               2.005   1.989   -2.403
               2.752   2.932   -3.903



#Gives the number of band, explicitely (do not take the default)
  nband  72
#  iprcel 142

#Exchange-correlation functional

  ixc   1             # LDA Teter Pade parametrization

#Definition of the planewave basis set

  nstep  60
  ecut  70.0           # Maximal kinetic energy cut-off, in Hartree
  optcell 2
  ecutsm 0.5
  ionmov 2
  ntime 80 # number of steps of calculations IF ionmove = 1 or 2 
# toldff 5.0d-5
# toldfe 1.0d-4
# occopt 3   # **** may need to change for metals
  tolmxf 5.0d-4  #**** this is to speed up geometry optimization
  dilatmx 1.8
  strprecon 0.1

   diemac   9.0