I just copied the code in tutorial 2.4 (http://www.abinit.org/documentation/helpfiles/for-v7.6/tutorial/lesson_base2.html#24), in which dataset1 deals with H2 molecule and dataset2 deals with an isolated H atom. I used xcrysden to plot the real part of WFK file of dataset2. It's completely not spherically symmetric. It's hard to understand since the nondegenerate 1s ground state (even for the real part) should be spherically symmetric. However, other results seem to be good. And the density is indeed spherical symmetric. Could you please help me on this?
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# H2 molecule in a big box
#
# This file to optimize the H2 bond length, compute the associated total
# energy, then to compute the total energy of the isolated H atom.
# Here, the ecut and acell are fixed : the double loop reduces
# effectively to a single loop.
ndtset 2 udtset 1 2
#Definition of the unit cell and ecut,
#for which one will have to make a convergence study
acell:? 12 12 12 acell+? 2 2 2
ecut 30
#First dataset : find the optimal bond length of H2, and associated total energy
natom?1 2 # There are two atoms
ionmov?1 3 # Use the modified Broyden algorithm
ntime?1 10 # Maximum number of Broyden "timesteps"
tolmxf?1 5.0d-4 # Stopping criterion for the geometry optimization : when
# the residual forces are less than tolmxf, the Broyden
# algorithm can stop
xcart?1 -0.7 0.0 0.0 # The starting values of the
0.7 0.0 0.0 # atomic coordinates
toldff?1 5.0d-5 # Will stop the SCF cycle when, twice in a row,
# the difference between two consecutive evaluations of
# forces differ by less than toldff (in Hartree/Bohr)
nband?1 1 # Just one band
#Second dataset : get the total energy of the isolated atom
natom?2 1 # There is one atom
nsppol?2 2 # Spin-polarized calculation
occopt?2 2 # Allow occupation numbers to be set by hand
nband?2 1 1 # Number of bands for spin up and spin down
occ?2 1.0 0.0 # Occupation numbers for spin up state and spin down state.
toldfe?2 1.0d-6 # Will stop the SCF cycles when, twice in a row,
# the difference between two consecutive evaluations
# of total energy differ by less than toldfe (in Hartree)
# This value is way too large for most realistic studies of materials
xcart?2 0.0 0.0 0.0 # The atom is located at the origin
spinat?2 0.0 0.0 1.0 # Initialisation of spin
#rprim 1 0 0 0 1 0 0 0 1 # This line, defining orthogonal primitive vectors,
# is commented, because it is precisely the default value of rprim
#Definition of the atom types
ntypat 1 # There is only one type of atom
znucl 1 # 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
typat 1 1 # For the first dataset, both numbers will be read,
# while for the second dataset, only one number will be read
#Definition of the k-point grid
kptopt 0 # Enter the k points manually
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 is no more defined, as toldff is used above...
diemac 1.0 # 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.
# Here, we follow the prescriptions for molecules
# in a big box
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1
