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[uludoganmustafa@yahoo.com]

Hi, 
I try to calculate the phonon frequencies of BaTiO3 using an input file 
similar to Eric J. Walter's mail about anaddb calculation of a metallic 
system 
"Re: [abinit-forum] ASR when occopt>2 in anaddb? " in June 2005.
But when I try to run it with a almost a similar input file, during response 
function calculation, parallel version 4.6.2 (I am not sure of the serial 
version also) 
crashes. I use a MAC G5 Darwin system.  
Standart error message is
...


1525-093 The CLOSE statement cannot be processed because the CLOSE statement 
is not allowed on unit 0, which is connected to standard error.  The program 
will recover by ignoring the CLOSE statement.
1525-093 The CLOSE statement cannot be processed because the CLOSE statement 
is not allowed on unit 0, which is connected to standard error.  The program 
will recover by ignoring the CLOSE statement.
1525-014 The I/O operation on unit 9 cannot be completed because an errno 
value of 1 (Operation not permitted) was received while opening the file.  
The program will stop.
1525-014 The I/O operation on unit 9 cannot be completed because an errno 
value of 1 (Operation not permitted) was received while opening the file.  
The program will stop.
1525-014 The I/O operation on unit 9 cannot be completed because an errno 
value of 1 (Operation not permitted) was received while opening the file.  
The program will stop.
1525-014 The I/O operation on unit 9 cannot be completed because an errno 
value of 6 (Device not configured) was received while opening the file.  The 
program will stop.
1:NOTICE:bounce_buf[SEND]=0, bounce_buf[RECV]=0
0:NOTICE:busy tokens =3
1: regcache_miss=218090(42.47 %)  regcache_hit=295436(57.53 %)
1: send_queued=0  ok_to_send_queued=0
1: done_send_s=3004  ok_to_send_r=3004
1: done_send_r=3004  ok_to_send_s=3004


Yours Sincerely
Mustafa Uludogan
Chemical Engineering Department, TAMU

INPUT FILE


# BaTiO3 molecule
#
# In this input file, the location of the information on this or that line
# is not important : a keyword is located by the parser, and the related
# information should follow.
# The "#" symbol indicate the beginning of a comment : the remaining
# of the line will be skipped.

#Define the different datasets
ndtset 5              # 20 datasets

#Definition of the planewave basis set
ecut     42    # Maximal plane-wave kinetic energy cut-off, in Hartree
#Definition of the unit cell
acell   4.00  4.00  4.00  Angstr   # The keyword "acell" refers to the
                                  # lengths of the primitive vectors (in eV)
angdeg 90 90 90

occopt   0              # Gaussian smearing, corresponding to the 0 order 
Hermite polynomial of Methfessel and Paxton.
                        #           o Smeared delta function : 
1.0d0*exp(-xx**2)/sqrt(pi)
occ   2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  0.00  0.00  0.00  0.00
  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
  0.00  0.00  0.00  0.00
#tphysel   1500 Kelvin
#tsmear   0.020          # Gives the broadening of occupation numbers occ, in 
the metallic cases (occopt=3, 4, 5, 6 and 7).
#tphysel 1200 K


prtden1 1

#Definition of the atom types
ntypat 3          # There are three types of atom
znucl 56  22  8   # 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 only type is Hydrogen.


#Definition of the atoms
natom 5           # There are five atoms
typat 1 2 3 3 3       # They both are of type 1, that is, Hydrogen
xred             # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom
  0.0000000000000000  0.0000000000000000  0.0000000000000000    # Triplet 
giving the reduced coordinates of atom 1
  0.5000000000000000  0.5000000000000000  0.5000000000000000    # Triplet 
giving the reduced coordinates of atom 2
  0.0000000000000000  0.5000000000000000  0.5000000000000000    # Triplet 
giving the reduced coordinates of atom 3
  0.5000000000000000  0.0000000000000000  0.5000000000000000    # Triplet 
giving the reduced coordinates of atom 4
  0.5000000000000000  0.5000000000000000  0.0000000000000000    # Triplet 
giving the reduced coordinates of atom 5

#Definition of the k-point grid
prtvol 10
kptopt 3         #1=> rely on ngkpt or kptrlatt, as well as on nshiftk and 
shiftk to set up the k points.
                 # Take fully into account the symmetry to generate the k 
points in the Irreducible Brillouin Zone only.
                 # (This is the usual mode for GS calculations)
nshiftk 1        # This parameter gives the number of shifted grids to be 
used concurrently to generate the full grid of k points.
                 #It can be used with primitive grids defined either from 
ngkpt or kptrlatt.
                 # The maximum allowed value of nshiftk is 8. The values of 
the shifts are given by shiftk.
shiftk 0.5 0.5 0.5  # When the primitive vectors of the lattice do NOT form a 
FCC or a BCC lattice,
                    # the usual (shifted) Monkhorst-Pack grids are formed by 
using nshiftk=1 and shiftk 0.5 0.5 0.5 .
                    # This is often the preferred k point sampling. For a 
non-shifted Monkhorst-Pack grid,
                    # use nshiftk=1 and shiftk 0.0 0.0 0.0 , but there is 
little reason to do that.
ngkpt 8  8  8         # Used when kptopt>=0, if kptrlatt has not been defined 
(kptrlatt and ngkpt are exclusive of each other).
                    #  Its three positive components give the number of k 
points of Monkhorst-Pack grids
                    # (defined with respect to primitive axis in reciprocal 
space) in each of the three dimensions.
                    # ngkpt will be used to generate the corresponding 
kptrlatt input variable.
                    # The use of nshiftk and shiftk, allows to generate 
shifted grids, or Monkhorst-Pack grids defined
                    # with respect to conventional unit cells.

#Definition of the SCF procedure
nstep 100          # Maximal number of SCF cycles
#toldfe 1.0d-6     # Will stop when, twice in a row, the difference
                  # between two consecutive evaluations of total energy
                  # differ by less than toldfe (in eV)
iscf  5           #=5 => SCF cycle, CG based on the minim. of the energy
ixc   11           # 11=> GGA, Perdew-Burke-Ernzerhof GGA functional
diemac 1.0        # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
#diemix 0.5        # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescriptions for molecules
                  # in a big box
nbdbuf 2
nband 40                # Gives number of bands, occupied plus possibly 
unoccupied,
# parallelization
localrdwf 1
wfoptalg  1
nbdblock 2

tolvrs1   1.0d-10

#DATASET 2
  rfelfd2   2
  rfdir2    1  1  1
  nqpt2     1
  qpt2      0.00 0.00 0.00
  getwfk2   1

  kptopt2   2
  tolvrs2   1.0d-18
  iscf2     5

#DATASET 3

  rfelfd3   3
  rfphon3   1
  rfatpol3  1 5
  rfdir3    1  1  1
  nqpt3     1
  qpt3      0.00 0.00 0.00
  getwfk3   1
  getddk3   2
  kptopt3   2
  tolvrs3   1.0d-18
  iscf3     5

#DATASET 4
### Non-self consistent Ground State Calculation
  nqpt4     1
  qprt4     0.00  0.50  0.50
                                                                              
        
  getwfk4   1
  getden4   1

  kptopt4   3

  tolwfr4   1.0d-10
  iscf4     -2

#DATASET 5
### Response Function Calculation

  rfphon5   1
  rfatpol5  1 5
  rfdir5    1  1  1

   nqpt5    1
   qpt5     0.00  0.50  0.50

   getwfk5  1
   getwfq5  4

   kptopt5  3

   tolvrs5  1.0d-18
   iscf5    5