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[kirilt@phys.washington.edu]

 Dear all,

 Happy New Year to everybody.

 Here is my question.
 I am trying to calculate a few molecules with a goal to calculate GW
corrections to the total energy. I am stuck on ground state calculations.
While Si2H4 molecule is calculated fine, Si2H6 reports all shells with 0
radia and doesn't complete. Attached are the two input files. It must be
something with the symmetries but I can't figure out what is happenning.
When I change (for testing) coordinates of few atoms in Si2H4, it crashes
as well with the same problem. Could you please help?

   Thank you,
     Kiril

--------------------------------------------------------------------------

Si2H4 INPUT
-----------
 nbndsto 400
# ncomsto  0
 ncomsto  1500
 occopt  1
 istwfk 1
 prtvol 0

#Definition of the unit cell
acell 15 15 15    # The keyword "acell" refers to the
                  # lengths of the primitive vectors (in Bohr)

#Definition of the atom types
ntype 2           # There is only one type of atom
zatnum 1 14


#Definition of the atoms
natom 6           # There are two atoms
type 1 1 1 1 2 2         # They both are of type 1, that is, Hydrogen
xcart             # This keyword indicate that the location of the atoms
 -0.739113 3.40466  2.33695
 -0.739113 3.40466 -2.33695
  0.739113 -3.40466 -2.33695
  0.739113 -3.40466  2.33695
  0.0      2.04818  0.0
  0.0      -2.04818  0.0

#Definition of the planewave basis set
ecut 25.0         # Maximal plane-wave kinetic energy cut-off, in Hartree

#Definition of the k-point grid
nkpt 1            # Only one k point is needed for isolated system,
                  # taken by default to be 0.0 0.0 0.0

#Definition of the SCF procedure
nstep 10          # 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 Hartree)
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

--------------------------------------------------------------------------

Si2H6 INPUT

 nbndsto 400
# ncomsto  0
 ncomsto  1500
 occopt  1
 istwfk 1       #time-reversal symmetry (1=off)
 prtvol 0       # print volume
#Definition of the unit cell
acell 18 18 18    # The keyword "acell" refers to the
                  # lengths of the primitive vectors (in Bohr)
#Definition of the atom types
ntype 2           # There is only one type of atom
zatnum 1 14


#Definition of the atoms
natom 8
type 1 1 1 1 1 1 2 2
xcart             # This keyword indicate that the location of the atoms

        0.48600    2.28182   -1.15015 #) - atomic mass=   1.008
        2.21628    2.72601   -0.92190 #) - atomic mass=   1.008
        3.40342    0.90647    2.24656 #) - atomic mass=   1.008
        3.94812   -1.56254   -1.55471 #) - atomic mass=   1.008
       -2.85856   -1.83780   -1.96158 #) - atomic mass=   1.008
       -3.01914   -1.06936    2.44224 #)
        2.07839   -0.25624    0.08014 #) - atomic mass=  27.977
       -2.37669    0.15305   -0.01589 #) - atomic mass=  27.977
                                    # by default, in au

#Definition of the planewave basis set
ecut 16.0         # Maximal plane-wave kinetic energy cut-off, in Hartree

#Definition of the k-point grid
nkpt 1            # Only one k point is needed for isolated system,
                  # taken by default to be 0.0 0.0 0.0

#Definition of the SCF procedure
nstep 15          # 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 Hartree)
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
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