The ABINIT Users Mailing List ( CLOSED )

[<davidson111j@gmail.com>]

Hello,

I've been following this thread closely, since I am having what appears to be
the same problem.

I have been able to install the same configuration, 10.5, abinit 5.6.3,
gfortran.

Here is the input file -- maybe you can see it hang?

I notice the hang because the .log file starts updating.  I am running this on
a 8-core (2x4) Mac Pro.

I understand that I am reading input wavefunctions, so you won't be able to
directly reproduce from this file.  But maybe it will give you a place to
start.

Separately, does anyone have a working YBCO or Perovskite input file for GS
calculations?  I would love to try a different, known-good input file on my
system.

<t01.in>

#Response-function calculation, with q=0
  rfphon   1            # Will consider phonon-type perturbation
 rfatpol   1 1          # Only the first atom is displaced
   rfdir   1 1 1        # Along the first reduced coordinate axis
    nqpt   1            # One wavevector is to be considered
     qpt   0 0 0        # This wavevector is q=0 (Gamma)
  kptopt   2            # Automatic generation of k points, taking
                        # into account the time-reversal symmetry only
  tolvrs   1.0d-8       # SCF stopping criterion
    iscf   5            # Self-consistent calculation, using algorithm 5
  irdwfk   1            # Read the ground-state wavefunctions
 
#######################################################################
#Common input variables

#Definition of the unit cell
rprim  0.0  0.5  0.5   # In lessons 1 and 2, these primitive vectors 
       0.5  0.0  0.5   # (to be scaled by acell) were 1 0 0  0 1 0  0 0 1 
       0.5  0.5  0.0   # that is, the default.

#Definition of the atoms
acell 3.86 3.86 11.0886 angstrom
 ntypat   4
 znucl  8 29 56 39 
 natom   43
 typat 1 1 2 2 2 1 1 2 1 1 2 2 2 1 1 2 1 1 1 1 3 4 1 1 2 2 2 1 1 2 1 1 2 2 2 1
1 2 1 1 1 1 3 
 xangst               1.895   -0.221   -4.6
               0.066   -2.152   -4.589
               0.065   -0.222   -4.584
               0.067   -4.082   -4.595
               4.225   -0.22   -4.621
               4.226   -2.15   -4.626
               1.897   -4.081   -4.611
               4.227   -4.08   -4.632
               1.93   -0.232   -0.74
               0.101   -2.163   -0.73
               0.1   -0.233   -0.724
               0.101   -4.093   -0.735
               4.26   -0.231   -0.761
               4.26   -2.161   -0.766
               1.931   -4.092   -0.751
               4.261   -4.091   -0.772
               4.242   -0.213   -2.691
               0.083   -0.227   -2.654
               4.244   -4.085   -2.702
               0.084   -4.087   -2.665
               2.079   -2.225   -2.685
               5.624   -2.155   -2.729
               8.885   -0.221   -4.581
               7.056   -2.152   -4.57
               7.055   -0.222   -4.564
               7.056   -4.081   -4.576
               11.214   -0.22   -4.601
               11.215   -2.15   -4.607
               8.886   -4.081   -4.592
               11.216   -4.079   -4.613
               8.919   -0.232   -0.721
               7.09   -2.163   -0.71
               7.089   -0.233   -0.705
               7.091   -4.093   -0.716
               11.249   -0.231   -0.742
               11.249   -2.161   -0.747
               8.921   -4.092   -0.732
               11.251   -4.091   -0.753
               11.232   -0.213   -2.672
               7.072   -0.227   -2.635
               11.233   -4.085   -2.683
               7.074   -4.087   -2.646
               9.068   -2.225   -2.666
#Gives the number of band, explicitely (do not take the default)
nband  172               # For an insulator (if described correctly as an
insulator 
                       # by DFT), there is no need to include conduction 
bands 
                       # in response-function calculations

#Exchange-correlation functional
ixc 1             # LDA Teter Pade parametrization

#Definition of the planewave basis set
ecut    30.0           # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grid
kptrlatt -4  4  4      # In cartesian coordinates, this grid is simple cubic,
and
          4 -4  4      # actually corresponds to the so-called 8x8x8
Monkhorst-Pack grid.
          4  4 -4      # It might as well be obtained through the use of
                       # ngkpt, nshiftk and shiftk .

#Definition of the SCF procedure
nstep 100             # Maximal number of SCF cycles
diemac 9.0             # 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.
                       # The dielectric constant of AlAs is smaller that the
one of Si (=12).