The ABINIT Users Mailing List ( CLOSED )

[Vahid Askarpour <vaskarpour@yahoo.com>]

Dear Abinit Users,

Running AIM (ABINIT 5.8.4) on two different clusters (one using Intel 
compilers, the other PGI compilers), I get segmentation fault on both. I have 
allocated 10GB for the task. The stack trace suggests a problem freeing or 
deallocating memory. Earlier, there was a similar report on the Forum but the 
issue was never resolved. I have used two ecut values of 15 and 25 Ha but I 
got the same results. Here are the two input files, one for generating the 
density file, the other for bader analysis:

File 1
------------------------------------------------------------------------------------------
# Crystalline 8HI 
occopt  6
tsmear  0.01
#Definition of the k-point grids
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry
nshiftk 1
shiftk  0.0 0.0 0.0  # These shifts will be the same for all grids
ngkpt   8 8 8
#Definition of the SCF procedure
nstep 200          # Maximal number of SCF cycles
toldfe 1.0d-6    # between two consecutive evaluations of total energy
                  # differ by less than toldfe (in Hartree)
diemac 12       # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
                  # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescription for bulk silicon.
# Data common to the three different datasets
# Definition of the unit cell: Triclinic
acell 1.3652185228E+01  1.9310062579E+01  9.8097544562E+00
angdeg 90.00000116  90.00000117  44.99121644
strtarget -4.75846d-4 -4.75846d-4 -4.75846d-4 0 0 0
strprecon 0.1
# Definition of the atom types
ntypat  2         # There are two types of atom
znucl 1 53         # The keyword "znucl" refers to the atomic number of the
                  # possible type(s) of atom. The pseudopotential(s)
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the type is H and I.
# Definition of the atoms
natom 16          # There are 16 atoms
typat  1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2   # They  are of two types , that is, 
H and I.
xcart         4.4575393774E+00  1.9054055331E+00  1.1215044142E+01
              9.4739271732E-01 -1.5347641011E+00  1.1215042652E+01
              9.6571747909E-01  5.3983758496E+00  1.1215046211E+01
             -2.4756193134E+00  1.8892786634E+00  1.1215044134E+01
              4.4186330990E+00  1.8664452803E+00  6.3101667787E+00
              7.8599773549E+00  5.3755345569E+00  6.3101627548E+00
              4.4369740034E+00  8.7995863589E+00  6.3101642197E+00
              9.2681947032E-01  5.3594230855E+00  6.3101687934E+00
             -2.5251165030E+00 -1.5831110203E+00  1.1215016651E+01
              4.5164792687E+00 -1.5906794232E+00  1.1215014128E+01
              4.5172363318E+00  5.4567912155E+00  1.1215012544E+01
             -2.5302436040E+00  5.4584964054E+00  1.1215015663E+01
              8.6712054180E-01  1.8080285220E+00  6.3101375466E+00
              7.9146019343E+00  1.8063244617E+00  6.3101372695E+00
              7.9094736823E+00  8.8479293887E+00  6.3101379406E+00
              8.6788045533E-01  8.8555031864E+00  6.3101381586E+00
# Definition of the planewave basis set 
ecut 25.0          # Maximal kinetic energy cut-off, in Hartree
---------------------------------------------------------------------------------------------------------

File2
------------------------------------------------------------------------------------------------------
surf 1
crit 2
atom 1
gpsurf 1
irho 1
ivol 1
inpt 150
ntheta 48
nphi 48
atrad 1.0
radstp 0.03
ratmin 0.80
maxatd 10.0
maxcpd 10.0
---------------------------------------------------------------------------------------------------
I'd appreciate any suggestions.

Gratefully,

Vahid Askarpour
Dalhousie University,
Halifax, Canada